Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4099.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= 4101. 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. 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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 20-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 -2.99806 7.95987 6.67955 F -2.06487 10.77546 2.82305 F 2.41995 9.55492 0.01826 O 1.04485 8.4003 4.45424 N 1.09256 11.11511 5.12331 N 2.05646 10.80895 6.01557 N 2.8004 12.35383 4.53535 N -0.52265 7.36412 6.46737 N 3.8195 4.31703 11.93881 C 3.05424 11.58002 5.62192 C 1.5573 12.0265 4.24536 C -0.15385 10.39763 5.12503 C -0.0953 9.16569 4.17813 C -1.38881 8.30464 4.35236 C -1.36095 7.08132 3.42914 C -1.51252 7.85944 5.78098 C -2.20151 7.28906 8.04414 C -0.88391 7.04202 7.75505 C 3.02489 4.78467 11.23061 C 0.11851 6.47269 8.66216 C -0.08309 6.45025 10.0494 C 0.86472 5.89577 10.89466 C 2.04432 5.35727 10.36128 C 2.26104 5.38546 8.97721 C 1.30464 5.93897 8.13959 C 0.03241 9.65512 2.74464 C 1.17528 9.36038 2.00206 C 1.31089 9.85273 0.71146 C 0.33801 10.64486 0.11671 C -0.8073 10.9466 0.84759 C -0.9397 10.4511 2.13543 H 4.0006 11.58878 6.14456 H 0.96061 12.41302 3.43109 H 0.90968 8.00757 5.3362 H -2.25272 8.92888 4.10626 H -2.73889 7.09052 8.96061 H -0.97978 6.89025 10.47556 H 0.70754 5.88343 11.96845 H 3.17744 4.97102 8.5693 H 1.46446 5.95828 7.06682 H 1.95782 8.75777 2.44633 H 0.48126 11.01423 -0.89302 H -1.60014 11.56098 0.43374 H -0.9631 11.06906 4.83244 H -0.32122 10.07022 6.1529 H -0.46833 6.48559 3.63127 H -2.24512 6.45731 3.58503 H -1.33691 7.39433 2.38203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7391 estimate D2E/DX2 ! ! R2 R(1,17) 1.7166 estimate D2E/DX2 ! ! R3 R(2,31) 1.358 estimate D2E/DX2 ! ! R4 R(3,28) 1.3414 estimate D2E/DX2 ! ! R5 R(4,13) 1.4007 estimate D2E/DX2 ! ! R6 R(4,34) 0.9749 estimate D2E/DX2 ! ! R7 R(5,6) 1.3487 estimate D2E/DX2 ! ! R8 R(5,11) 1.3481 estimate D2E/DX2 ! ! R9 R(5,12) 1.4382 estimate D2E/DX2 ! ! R10 R(6,10) 1.321 estimate D2E/DX2 ! ! R11 R(7,10) 1.3579 estimate D2E/DX2 ! ! R12 R(7,11) 1.3178 estimate D2E/DX2 ! ! R13 R(8,16) 1.3024 estimate D2E/DX2 ! ! R14 R(8,18) 1.3756 estimate D2E/DX2 ! ! R15 R(9,19) 1.1626 estimate D2E/DX2 ! ! R16 R(10,32) 1.0811 estimate D2E/DX2 ! ! R17 R(11,33) 1.081 estimate D2E/DX2 ! ! R18 R(12,13) 1.5549 estimate D2E/DX2 ! ! R19 R(12,44) 1.0915 estimate D2E/DX2 ! ! R20 R(12,45) 1.0917 estimate D2E/DX2 ! ! R21 R(13,14) 1.5636 estimate D2E/DX2 ! ! R22 R(13,26) 1.5201 estimate D2E/DX2 ! ! R23 R(14,15) 1.5328 estimate D2E/DX2 ! ! R24 R(14,16) 1.5015 estimate D2E/DX2 ! ! R25 R(14,35) 1.0939 estimate D2E/DX2 ! ! R26 R(15,46) 1.092 estimate D2E/DX2 ! ! R27 R(15,47) 1.0934 estimate D2E/DX2 ! ! R28 R(15,48) 1.0932 estimate D2E/DX2 ! ! R29 R(17,18) 1.3714 estimate D2E/DX2 ! ! R30 R(17,36) 1.0808 estimate D2E/DX2 ! ! R31 R(18,20) 1.4669 estimate D2E/DX2 ! ! R32 R(19,23) 1.4301 estimate D2E/DX2 ! ! R33 R(20,21) 1.402 estimate D2E/DX2 ! ! R34 R(20,25) 1.4017 estimate D2E/DX2 ! ! R35 R(21,22) 1.3857 estimate D2E/DX2 ! ! R36 R(21,37) 1.0859 estimate D2E/DX2 ! ! R37 R(22,23) 1.4021 estimate D2E/DX2 ! ! R38 R(22,38) 1.0853 estimate D2E/DX2 ! ! R39 R(23,24) 1.4012 estimate D2E/DX2 ! ! R40 R(24,25) 1.3866 estimate D2E/DX2 ! ! R41 R(24,39) 1.0853 estimate D2E/DX2 ! ! R42 R(25,40) 1.0848 estimate D2E/DX2 ! ! R43 R(26,27) 1.3944 estimate D2E/DX2 ! ! R44 R(26,31) 1.3963 estimate D2E/DX2 ! ! R45 R(27,28) 1.388 estimate D2E/DX2 ! ! R46 R(27,41) 1.083 estimate D2E/DX2 ! ! R47 R(28,29) 1.3884 estimate D2E/DX2 ! ! R48 R(29,30) 1.3918 estimate D2E/DX2 ! ! R49 R(29,42) 1.0847 estimate D2E/DX2 ! ! R50 R(30,31) 1.3862 estimate D2E/DX2 ! ! R51 R(30,43) 1.085 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5301 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.5943 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7513 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3546 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.5554 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.1324 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1741 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.5052 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4597 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4561 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0826 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.476 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.8208 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.703 estimate D2E/DX2 ! ! A15 A(5,12,13) 111.217 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.5942 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.4772 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.6126 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.9706 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.8586 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0925 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.5178 estimate D2E/DX2 ! ! A23 A(4,13,26) 107.0635 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.712 estimate D2E/DX2 ! ! A25 A(12,13,26) 108.8045 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.6024 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.9364 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.722 estimate D2E/DX2 ! ! A29 A(13,14,35) 108.3012 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7504 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.5291 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5537 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.8006 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.7876 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.8614 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.3931 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.5276 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.508 estimate D2E/DX2 ! ! A40 A(1,16,14) 123.0168 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.4751 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4056 estimate D2E/DX2 ! ! A43 A(1,17,36) 121.0082 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5622 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0452 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.3576 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.5925 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3203 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.702 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.9777 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.7706 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0368 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1786 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8062 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.5965 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.5941 estimate D2E/DX2 ! ! A57 A(19,23,22) 119.9594 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.1626 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.8777 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.8703 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6133 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.5162 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.6929 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1157 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1903 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1978 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4447 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.3062 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0179 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.4309 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5457 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.8527 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9903 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.1569 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3834 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0344 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5821 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2742 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5854 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1404 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4776 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.658 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.8612 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8933 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1792 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.045 estimate D2E/DX2 ! ! D2 D(17,1,16,14) -179.9495 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4811 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -177.8823 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 68.1413 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.2161 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.7391 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.7066 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 174.6412 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.8686 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.301 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -174.077 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 6.0926 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.9422 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.4385 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.8522 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 81.647 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.9722 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -158.5586 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.3471 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.2085 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1487 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6963 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.5998 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.578 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.4093 estimate D2E/DX2 ! ! D27 D(18,8,16,14) 179.4947 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.8023 estimate D2E/DX2 ! ! D29 D(16,8,18,20) -179.9352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 50.4949 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 172.332 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -66.5459 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.525 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -65.6379 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.4842 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.2022 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 54.6349 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 175.7569 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -58.4723 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.9613 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.7057 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.9453 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.6211 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.7119 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 59.913 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -178.6534 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.3204 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.8127 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.8638 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.1433 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.1803 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -123.2819 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.3946 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.1864 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.4643 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.2744 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -64.2305 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.0474 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.3087 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.6871 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.035 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2263 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 134.024 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -45.8711 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -103.8329 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.2721 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.8475 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.0475 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.8184 estimate D2E/DX2 ! ! D70 D(1,17,18,20) 179.9822 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.3876 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.8118 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.223 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.7459 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.6158 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.4152 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.2569 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.112 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7739 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.8572 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.4508 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.1791 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5796 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7905 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.4005 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7571 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.2422 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.1144 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9771 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1749 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.614 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.1882 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8319 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0477 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3663 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7541 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0156 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6415 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.863 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.237 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.5008 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.652 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0427 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1101 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -2.0041 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.3353 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.4008 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0614 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9903 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.1281 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8471 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0151 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9682 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0848 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.1062 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7773 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0017 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.997 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8799 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1154 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.4333 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0826 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.5621 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.9129 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 -2.998056 7.959866 6.679551 2 9 0 -2.064869 10.775463 2.823051 3 9 0 2.419952 9.554919 0.018262 4 8 0 1.044854 8.400302 4.454236 5 7 0 1.092561 11.115114 5.123305 6 7 0 2.056458 10.808947 6.015566 7 7 0 2.800396 12.353830 4.535350 8 7 0 -0.522652 7.364124 6.467371 9 7 0 3.819498 4.317034 11.938809 10 6 0 3.054239 11.580016 5.621922 11 6 0 1.557302 12.026497 4.245358 12 6 0 -0.153847 10.397631 5.125033 13 6 0 -0.095301 9.165688 4.178130 14 6 0 -1.388808 8.304639 4.352357 15 6 0 -1.360945 7.081316 3.429144 16 6 0 -1.512523 7.859440 5.780979 17 6 0 -2.201509 7.289062 8.044137 18 6 0 -0.883914 7.042022 7.755054 19 6 0 3.024892 4.784672 11.230610 20 6 0 0.118505 6.472686 8.662163 21 6 0 -0.083094 6.450248 10.049401 22 6 0 0.864721 5.895769 10.894656 23 6 0 2.044317 5.357270 10.361275 24 6 0 2.261037 5.385458 8.977206 25 6 0 1.304643 5.938972 8.139586 26 6 0 0.032413 9.655124 2.744641 27 6 0 1.175279 9.360378 2.002063 28 6 0 1.310887 9.852731 0.711457 29 6 0 0.338010 10.644861 0.116706 30 6 0 -0.807302 10.946599 0.847591 31 6 0 -0.939700 10.451104 2.135426 32 1 0 4.000602 11.588780 6.144559 33 1 0 0.960607 12.413024 3.431088 34 1 0 0.909677 8.007573 5.336198 35 1 0 -2.252717 8.928879 4.106257 36 1 0 -2.738885 7.090518 8.960614 37 1 0 -0.979775 6.890245 10.475558 38 1 0 0.707537 5.883425 11.968450 39 1 0 3.177440 4.971018 8.569304 40 1 0 1.464464 5.958275 7.066825 41 1 0 1.957818 8.757774 2.446327 42 1 0 0.481257 11.014235 -0.893020 43 1 0 -1.600144 11.560976 0.433739 44 1 0 -0.963098 11.069057 4.832435 45 1 0 -0.321219 10.070219 6.152901 46 1 0 -0.468328 6.485589 3.631272 47 1 0 -2.245123 6.457314 3.585026 48 1 0 -1.336913 7.394332 2.382029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865287 0.000000 3 F 8.733371 5.428645 0.000000 4 O 4.635853 4.239402 4.785593 0.000000 5 N 5.395428 3.921211 5.500694 2.796450 0.000000 6 N 5.840056 5.213311 6.137782 3.043463 1.348690 7 N 7.584627 5.393887 5.327544 4.326533 2.190162 8 N 2.554908 5.224628 7.419536 2.753807 4.299460 9 N 9.349281 12.626723 13.095557 8.966078 10.005057 10 C 7.131223 5.889503 5.992023 3.938490 2.076760 11 C 6.573741 4.087562 4.972042 3.668177 1.348108 12 C 4.055706 3.015607 5.780460 2.424082 1.438165 13 C 4.017101 2.882154 4.876730 1.400715 2.470756 14 C 2.850330 2.983422 5.903747 2.437671 3.827574 15 C 3.743946 3.809144 5.661096 2.928892 5.016114 16 C 1.739059 4.190181 7.179688 2.931374 4.221186 17 C 1.716555 6.279602 9.534499 4.965996 5.832738 18 C 2.543372 6.297451 8.779985 4.057150 5.236663 19 C 8.189621 11.510095 12.199916 7.931745 9.005974 20 C 3.981885 7.574711 9.461176 4.720220 5.918145 21 C 4.704449 8.651881 10.794812 6.031654 6.885460 22 C 6.078540 9.876473 11.580331 6.912608 7.784726 23 C 6.764179 10.152194 11.168674 6.719530 7.841871 24 C 6.290060 9.254147 9.882932 5.570067 7.003345 25 C 4.972819 7.937934 8.959626 4.439306 5.994612 26 C 5.247967 2.379054 3.625400 2.349964 2.985553 27 C 6.423165 3.629745 2.350005 2.636647 3.581633 28 C 7.600531 4.087296 1.341356 4.023521 4.594092 29 C 7.836419 3.621490 2.352052 4.934758 5.084931 30 C 6.908816 2.348021 3.611056 4.787692 4.681838 31 C 5.576035 1.357955 4.070969 3.677108 3.674019 32 H 7.901674 6.963034 6.645793 4.664765 3.118336 33 H 6.786320 3.493540 4.684638 4.141964 2.136722 34 H 4.132463 4.777557 5.740701 0.974867 3.120189 35 H 2.848922 2.256497 6.239989 3.357746 4.123699 36 H 2.454829 7.190466 10.613790 6.028238 6.752947 37 H 4.430261 8.650619 11.314313 6.529603 7.126760 38 H 6.783471 10.735762 12.618210 7.931700 8.624084 39 H 7.116258 9.705298 9.731714 5.765561 7.346533 40 H 4.906163 7.326057 7.970636 3.600721 5.523456 41 H 6.566394 4.516082 2.597019 2.234500 3.670413 42 H 8.875732 4.510981 2.592022 5.978581 6.048143 43 H 7.343863 2.557697 4.511990 5.757627 5.426001 44 H 4.149694 2.310351 6.075681 3.361125 2.076646 45 H 3.449117 3.824341 6.738943 2.745950 2.037314 46 H 4.226703 4.648138 5.551287 2.575484 5.108330 47 H 3.521456 4.388566 6.639269 3.918504 5.933088 48 H 4.641974 3.486613 4.936554 3.313432 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.326978 6.298612 0.000000 9 N 8.963150 10.974510 7.620739 0.000000 10 C 1.321011 1.357889 5.593092 9.656065 0.000000 11 C 2.205725 1.317773 5.567879 11.123962 2.082089 12 C 2.418197 3.591934 3.337672 9.959351 3.454960 13 C 3.272085 4.321680 2.944297 9.953052 4.222928 14 C 4.572492 5.829139 2.471453 10.029043 5.663970 15 C 5.680093 6.807338 3.164418 10.338890 6.673861 16 C 4.635973 6.352354 1.302427 8.882452 5.892648 17 C 5.885149 7.936152 2.304428 7.762342 7.204325 18 C 5.085404 7.221907 1.375641 6.859406 6.375946 19 C 8.026608 10.107871 6.475113 1.162596 8.811069 20 C 5.437214 7.668832 2.454151 5.392643 6.629210 21 C 6.312509 8.577386 3.722811 4.832255 7.467258 22 C 7.026028 9.267910 4.866387 3.509041 8.056449 23 C 6.971809 9.135913 5.077330 2.592677 7.886950 24 C 6.182831 8.281256 4.238315 3.513036 7.089404 25 C 5.365943 7.508542 2.857686 4.836246 6.420366 26 C 4.015846 4.260444 4.406302 11.285829 4.595148 27 C 4.356952 4.244915 5.177545 11.452778 4.643346 28 C 5.440937 4.805860 6.533420 12.766773 5.489577 29 C 6.146262 5.339320 7.199647 13.853674 6.209655 30 C 5.909995 5.347462 6.670613 13.724924 6.173083 31 C 4.915333 4.834079 5.335646 12.505323 5.420484 32 H 2.098684 2.148336 6.197722 9.299700 1.081124 33 H 3.233184 2.146561 6.075398 12.087168 3.142762 34 H 3.102313 4.806883 1.935238 8.104419 4.176498 35 H 5.074358 6.119507 3.319103 10.931138 6.122871 36 H 6.745023 8.830008 3.347060 7.718435 8.053741 37 H 6.668318 8.912156 4.061907 5.638753 7.862888 38 H 7.843289 10.074581 5.828182 3.484072 8.845144 39 H 6.469899 8.421452 4.882188 3.491919 7.237478 40 H 4.998462 7.006868 2.506868 5.654740 6.018231 41 H 4.117828 4.243297 4.925829 10.643930 4.387664 42 H 7.088862 6.053108 8.276865 14.854366 7.027433 43 H 6.715138 6.067667 7.428275 14.636046 6.969999 44 H 3.253487 3.987830 4.073517 10.907043 4.125938 45 H 2.493577 4.192354 2.731742 9.149940 3.735658 46 H 5.545343 6.777770 2.969551 9.597044 6.505717 47 H 6.583907 7.818522 3.478092 10.542586 7.646846 48 H 6.031348 6.808138 4.165808 11.286735 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304519 1.554907 0.000000 14 C 4.747972 2.550053 1.563624 0.000000 15 C 5.799757 3.915491 2.550969 1.532846 0.000000 16 C 5.398733 2.952741 2.506776 1.501489 2.481850 17 C 7.141616 4.730464 4.785796 3.914220 4.695516 18 C 6.566772 4.325520 4.233941 3.664351 4.352310 19 C 10.168166 8.881878 8.869407 8.898386 9.239752 20 C 7.240381 5.290620 5.234933 4.919601 5.472083 21 C 8.214157 6.311596 6.468816 6.131881 6.771924 22 C 9.070758 7.388694 7.531649 7.326850 7.879910 23 C 9.062020 7.593115 7.570554 7.521996 7.913443 24 C 8.184682 6.767036 6.547793 6.575121 6.839275 25 C 7.230962 5.576232 5.297610 5.214802 5.531598 26 C 3.193877 2.500455 1.520115 2.535435 3.005741 27 C 3.505211 3.549001 2.527359 3.634970 3.696365 28 C 4.156253 4.682095 3.803579 4.789686 4.712245 29 C 4.521212 5.038490 4.344062 5.138023 5.153401 30 C 4.278125 4.361752 3.843316 4.427357 4.680956 31 C 3.628870 3.091630 2.556940 3.118300 3.634092 32 H 3.125424 4.440463 5.149237 6.560740 7.512449 33 H 1.080964 2.858892 3.495455 4.821547 5.815214 34 H 4.214392 2.624510 1.921544 2.517782 3.106530 35 H 4.912314 2.756881 2.171563 1.093883 2.160377 36 H 8.065653 5.686044 5.845256 4.953063 5.700523 37 H 8.463642 6.450739 6.754075 6.297730 7.059302 38 H 9.904826 8.243324 8.491577 8.262071 8.867542 39 H 8.432149 7.239379 6.898442 7.053105 7.174367 40 H 6.692728 5.108558 4.589654 4.584203 4.740979 41 H 3.752529 3.784670 2.716769 3.877910 3.845859 42 H 5.346539 6.082805 5.428269 6.192983 6.127207 43 H 4.971380 5.045135 4.692805 5.099408 5.394165 44 H 2.759306 1.091473 2.191803 2.837906 4.246126 45 H 3.315808 1.091661 2.183789 2.738426 4.175335 46 H 5.931437 4.199321 2.760640 2.162450 1.092022 47 H 6.775712 4.719232 3.508389 2.175932 1.093366 48 H 5.771086 4.235979 2.811633 2.171070 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729218 6.613686 5.696831 0.000000 20 C 3.589507 2.535920 1.466913 4.230059 0.000000 21 C 4.716833 3.035189 2.501107 3.718733 1.401990 22 C 5.971347 4.412311 3.772098 2.452293 2.423571 23 C 6.315938 5.208453 4.266769 1.430084 2.799980 24 C 5.529576 4.940510 3.758800 2.454027 2.423172 25 C 4.145799 3.758318 2.480799 3.721034 1.401735 26 C 3.851059 6.218787 5.724700 10.231711 6.719553 27 C 4.874146 7.224936 6.535438 10.465383 7.335698 28 C 6.135545 8.525111 7.894903 11.801509 8.721250 29 C 6.577768 8.975227 8.533341 12.848347 9.512101 30 C 5.862270 8.192171 7.935026 12.667365 9.052102 31 C 4.509424 6.819350 6.573064 11.425796 7.716599 32 H 6.665937 7.782169 6.864780 8.550778 6.898074 33 H 5.689770 7.585129 7.137689 11.103404 7.959956 34 H 2.467149 4.186725 3.162297 7.043104 3.747516 35 H 2.120444 4.265972 4.329846 9.786931 5.693141 36 H 3.493606 1.080797 2.212836 6.609912 2.938617 37 H 4.823094 2.750181 2.726420 4.587036 2.160781 38 H 6.864262 5.083168 4.650567 2.668670 3.409651 39 H 6.173612 5.880665 4.631054 2.672180 3.408917 40 H 3.759026 4.020633 2.676387 4.598846 2.149727 41 H 4.895934 7.126892 6.261136 9.699887 6.873232 42 H 7.646578 10.047235 9.614123 13.865783 10.585782 43 H 6.504000 8.748088 8.633399 13.560298 9.826058 44 H 3.391643 5.112441 4.976443 9.814999 6.079746 45 H 2.538715 3.853193 3.471815 8.057084 4.408174 46 H 2.756637 4.808624 4.181855 8.534966 5.065018 47 H 2.706450 4.536229 4.425371 9.435345 5.600383 48 H 3.435117 5.728706 5.403585 10.204560 6.512124 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412000 1.402114 0.000000 24 C 2.788966 2.426258 1.401217 0.000000 25 C 2.415494 2.790306 2.412757 1.386605 0.000000 26 C 7.977725 9.013780 8.973986 7.876654 6.673364 27 C 8.649394 9.548726 9.308949 8.101326 7.027940 28 C 10.035800 10.934082 10.670805 9.443618 8.396109 29 C 10.790298 11.789636 11.654239 10.481785 9.351277 30 C 10.267179 11.368820 11.396601 10.316571 9.094495 31 C 8.909075 10.036490 10.125023 9.094803 7.838772 32 H 7.637334 8.050313 7.774282 7.037839 6.570286 33 H 8.969174 9.909019 9.949150 9.046393 8.012594 34 H 5.062128 5.946276 5.793351 4.686000 3.506293 35 H 6.794986 8.062291 8.387261 7.527015 6.153218 36 H 2.940855 4.260742 5.276838 5.282682 4.283721 37 H 1.085930 2.137005 3.392375 3.874572 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875541 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875034 3.398652 2.147604 1.084773 41 H 8.203459 8.986668 8.614947 7.356415 6.386351 42 H 11.869501 12.856712 12.692658 11.500961 10.393471 43 H 10.994632 12.149112 12.260670 11.226601 9.971198 44 H 7.023143 8.176451 8.499243 7.738053 6.511349 45 H 5.323871 6.427809 6.746707 6.049110 4.863902 46 H 6.429777 7.408215 7.271824 6.102355 4.875152 47 H 6.816345 7.963489 8.094871 7.108443 5.797718 48 H 7.826363 8.919512 8.902286 7.776707 6.499643 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443732 2.789181 2.387845 1.391754 0.000000 31 C 1.396328 2.383402 2.729630 2.396939 1.386205 32 H 5.571803 5.487121 6.306111 7.116219 7.182354 33 H 2.989777 3.377402 3.751558 3.807776 3.456929 34 H 3.193773 3.607919 4.995379 5.875814 5.633248 35 H 2.757399 4.045365 5.007738 5.056973 4.096257 36 H 7.272937 8.300264 9.595784 10.015755 9.188118 37 H 8.272615 9.085479 10.457587 11.096824 10.448995 38 H 9.988001 10.565834 11.951540 12.777780 12.312757 39 H 8.109176 8.148852 9.437208 10.568882 10.545643 40 H 5.865044 6.108171 7.455272 8.457963 8.289944 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909120 3.405645 2.147492 1.084667 2.166722 43 H 3.411419 3.873660 3.386640 2.167076 1.085049 44 H 2.710928 3.937416 4.861370 4.910288 3.989768 45 H 3.451608 4.469098 5.685102 6.099217 5.399133 46 H 3.329085 3.690552 4.798809 5.504716 5.269193 47 H 4.014898 4.757384 5.694863 6.019748 5.451106 48 H 2.667906 3.212603 3.980626 4.301511 3.905584 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.023084 4.157388 0.000000 34 H 4.431250 4.799199 4.800004 0.000000 35 H 2.815201 7.094628 4.787543 3.516006 0.000000 36 H 7.817531 8.578182 8.520033 5.223924 5.213512 37 H 9.068579 8.101724 9.159188 5.588512 6.807673 38 H 10.966560 8.792784 10.751105 6.967039 8.935993 39 H 9.400903 7.095897 9.311233 4.981605 8.066601 40 H 7.091136 6.243810 7.425378 2.739066 5.604185 41 H 3.370406 5.085713 3.914720 3.164294 4.529155 42 H 3.392303 7.889449 4.569934 6.930131 6.067627 43 H 2.136291 7.998912 4.033303 6.554386 4.565214 44 H 2.766997 5.160436 2.733251 3.624051 2.602079 45 H 4.082609 4.580855 3.813146 2.537049 3.036790 46 H 4.264394 7.233983 6.100526 2.668727 3.062568 47 H 4.444753 8.478929 6.765418 3.927171 2.525940 48 H 3.092321 7.761385 5.618398 3.761695 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.330157 0.000000 38 H 4.730959 2.467678 0.000000 39 H 6.296690 4.959806 4.299663 0.000000 40 H 4.747268 4.296782 4.960289 2.483225 0.000000 41 H 8.202115 8.751324 10.024765 7.301907 5.424905 42 H 11.084177 12.181399 13.848965 11.546664 9.480958 43 H 9.694809 11.092282 13.061758 11.508270 9.207601 44 H 6.002004 7.021936 8.978001 8.264038 6.083227 45 H 4.754680 5.406597 7.239350 6.639388 4.575151 46 H 5.824367 6.875287 8.441196 6.322160 3.977030 47 H 5.435227 7.019114 8.906702 7.513740 5.112045 48 H 6.733172 8.117072 9.917766 8.033318 5.644226 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423493 5.905083 4.471727 0.000000 45 H 4.544801 7.154029 6.047050 1.775758 0.000000 46 H 3.528896 6.471442 6.104488 4.764008 4.385183 47 H 4.924781 6.946335 6.032742 4.946493 4.832026 48 H 3.566281 5.209164 4.607173 4.432587 4.734077 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343067 0.0740528 0.0660920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2705094718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2161477618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1281 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2639 128. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25959162 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02013 -24.77409 -24.76141 -19.19517 -14.46236 Alpha occ. eigenvalues -- -14.39658 -14.39440 -14.37832 -14.36315 -10.31005 Alpha occ. eigenvalues -- -10.30564 -10.30188 -10.30068 -10.27637 -10.27264 Alpha occ. eigenvalues -- -10.26677 -10.26349 -10.26258 -10.26238 -10.25516 Alpha occ. eigenvalues -- -10.25385 -10.24765 -10.24663 -10.24506 -10.24426 Alpha occ. eigenvalues -- -10.23848 -10.23782 -10.23536 -10.23514 -10.23087 Alpha occ. eigenvalues -- -10.20952 -8.03657 -5.98303 -5.97933 -5.97666 Alpha occ. eigenvalues -- -1.25750 -1.25015 -1.10730 -1.06317 -1.01157 Alpha occ. eigenvalues -- -0.93370 -0.92892 -0.90261 -0.90073 -0.86616 Alpha occ. eigenvalues -- -0.84856 -0.83741 -0.82189 -0.79812 -0.78736 Alpha occ. eigenvalues -- -0.77691 -0.75944 -0.75246 -0.69322 -0.68020 Alpha occ. eigenvalues -- -0.66451 -0.65093 -0.64608 -0.64148 -0.62260 Alpha occ. eigenvalues -- -0.61105 -0.60921 -0.57942 -0.57695 -0.56016 Alpha occ. eigenvalues -- -0.55320 -0.55173 -0.53879 -0.53052 -0.51658 Alpha occ. eigenvalues -- -0.50564 -0.49536 -0.49350 -0.48565 -0.47911 Alpha occ. eigenvalues -- -0.47596 -0.47377 -0.46246 -0.45748 -0.45510 Alpha occ. eigenvalues -- -0.44975 -0.44732 -0.44412 -0.43917 -0.43715 Alpha occ. eigenvalues -- -0.42753 -0.42174 -0.41732 -0.41127 -0.39675 Alpha occ. eigenvalues -- -0.39548 -0.39139 -0.38992 -0.38176 -0.37863 Alpha occ. eigenvalues -- -0.37427 -0.37019 -0.36567 -0.35791 -0.35361 Alpha occ. eigenvalues -- -0.34688 -0.34215 -0.31637 -0.31254 -0.30158 Alpha occ. eigenvalues -- -0.29835 -0.29671 -0.29103 -0.28447 -0.27730 Alpha occ. eigenvalues -- -0.26872 -0.25447 -0.24511 Alpha virt. eigenvalues -- -0.06890 -0.03838 -0.02467 -0.01962 -0.00548 Alpha virt. eigenvalues -- 0.00809 0.01096 0.03017 0.03183 0.05604 Alpha virt. eigenvalues -- 0.07893 0.08710 0.09950 0.10170 0.10771 Alpha virt. eigenvalues -- 0.11924 0.12600 0.13345 0.13681 0.14194 Alpha virt. eigenvalues -- 0.15041 0.15109 0.15561 0.16046 0.16872 Alpha virt. eigenvalues -- 0.17134 0.17202 0.17670 0.18075 0.18194 Alpha virt. eigenvalues -- 0.18548 0.19502 0.19807 0.20492 0.21302 Alpha virt. eigenvalues -- 0.22363 0.22674 0.23139 0.23640 0.24618 Alpha virt. eigenvalues -- 0.25061 0.25803 0.26512 0.26894 0.28137 Alpha virt. eigenvalues -- 0.28556 0.29899 0.30208 0.30941 0.31784 Alpha virt. eigenvalues -- 0.32580 0.33165 0.33913 0.34899 0.36406 Alpha virt. eigenvalues -- 0.36988 0.38609 0.39080 0.39839 0.40426 Alpha virt. eigenvalues -- 0.43379 0.43525 0.44457 0.46669 0.47759 Alpha virt. eigenvalues -- 0.48896 0.49476 0.50160 0.50622 0.51371 Alpha virt. eigenvalues -- 0.51892 0.52911 0.53261 0.53430 0.53957 Alpha virt. eigenvalues -- 0.54048 0.54840 0.55228 0.55771 0.56237 Alpha virt. eigenvalues -- 0.56677 0.57177 0.57626 0.58095 0.58383 Alpha virt. eigenvalues -- 0.58568 0.59009 0.59239 0.59934 0.60090 Alpha virt. eigenvalues -- 0.60106 0.60764 0.61361 0.61993 0.62434 Alpha virt. eigenvalues -- 0.63557 0.63827 0.65233 0.65408 0.65849 Alpha virt. eigenvalues -- 0.66043 0.66284 0.66991 0.67918 0.68747 Alpha virt. eigenvalues -- 0.70087 0.70550 0.70979 0.71954 0.72770 Alpha virt. eigenvalues -- 0.73320 0.73900 0.74454 0.75272 0.76865 Alpha virt. eigenvalues -- 0.76924 0.77718 0.78303 0.78499 0.78992 Alpha virt. eigenvalues -- 0.79482 0.79730 0.80174 0.80770 0.81669 Alpha virt. eigenvalues -- 0.82057 0.82314 0.82619 0.82927 0.83893 Alpha virt. eigenvalues -- 0.84166 0.84457 0.85022 0.85414 0.86228 Alpha virt. eigenvalues -- 0.86972 0.87316 0.88055 0.88453 0.88528 Alpha virt. eigenvalues -- 0.89190 0.89643 0.90235 0.90998 0.91924 Alpha virt. eigenvalues -- 0.92484 0.92681 0.93685 0.94264 0.94709 Alpha virt. eigenvalues -- 0.95900 0.96359 0.96597 0.98107 0.98948 Alpha virt. eigenvalues -- 1.00234 1.00828 1.01722 1.02052 1.02284 Alpha virt. eigenvalues -- 1.04324 1.05665 1.06973 1.08614 1.10167 Alpha virt. eigenvalues -- 1.10898 1.11025 1.11350 1.12114 1.13393 Alpha virt. eigenvalues -- 1.13778 1.15467 1.16377 1.17541 1.18006 Alpha virt. eigenvalues -- 1.18873 1.20035 1.20690 1.21027 1.22168 Alpha virt. eigenvalues -- 1.22731 1.23698 1.24978 1.26744 1.26881 Alpha virt. eigenvalues -- 1.28190 1.29246 1.29720 1.30725 1.30891 Alpha virt. eigenvalues -- 1.32807 1.33179 1.34591 1.35087 1.35934 Alpha virt. eigenvalues -- 1.36503 1.36715 1.37203 1.37606 1.37710 Alpha virt. eigenvalues -- 1.38306 1.39133 1.40505 1.41016 1.42515 Alpha virt. eigenvalues -- 1.43235 1.43451 1.44285 1.45866 1.46998 Alpha virt. eigenvalues -- 1.47195 1.48505 1.49577 1.50193 1.50641 Alpha virt. eigenvalues -- 1.51207 1.52065 1.52332 1.54032 1.54618 Alpha virt. eigenvalues -- 1.55985 1.56918 1.59835 1.60675 1.62777 Alpha virt. eigenvalues -- 1.63775 1.66259 1.67338 1.68177 1.69525 Alpha virt. eigenvalues -- 1.70109 1.73587 1.74941 1.75245 1.75879 Alpha virt. eigenvalues -- 1.76592 1.77170 1.78039 1.79033 1.79979 Alpha virt. eigenvalues -- 1.80050 1.80465 1.81698 1.82104 1.83110 Alpha virt. eigenvalues -- 1.83423 1.84457 1.85272 1.86079 1.86900 Alpha virt. eigenvalues -- 1.87322 1.88531 1.88811 1.89956 1.90819 Alpha virt. eigenvalues -- 1.91625 1.92073 1.92693 1.93330 1.93657 Alpha virt. eigenvalues -- 1.94227 1.94338 1.95125 1.95815 1.96291 Alpha virt. eigenvalues -- 1.96471 1.97028 1.97505 1.98333 1.98966 Alpha virt. eigenvalues -- 2.00559 2.00941 2.02340 2.03325 2.05000 Alpha virt. eigenvalues -- 2.05247 2.06297 2.06616 2.07461 2.07967 Alpha virt. eigenvalues -- 2.09470 2.10097 2.10178 2.11189 2.11445 Alpha virt. eigenvalues -- 2.11940 2.13471 2.14499 2.15530 2.16236 Alpha virt. eigenvalues -- 2.16992 2.18198 2.20953 2.22491 2.22691 Alpha virt. eigenvalues -- 2.23107 2.24213 2.25278 2.26550 2.26733 Alpha virt. eigenvalues -- 2.27592 2.28014 2.28814 2.29617 2.30469 Alpha virt. eigenvalues -- 2.30833 2.32244 2.32500 2.33118 2.33504 Alpha virt. eigenvalues -- 2.35285 2.35480 2.36272 2.36822 2.37309 Alpha virt. eigenvalues -- 2.39156 2.39527 2.40191 2.40937 2.41362 Alpha virt. eigenvalues -- 2.41475 2.43488 2.44578 2.44970 2.45646 Alpha virt. eigenvalues -- 2.47610 2.48694 2.49222 2.49926 2.50260 Alpha virt. eigenvalues -- 2.50992 2.51765 2.52321 2.53353 2.54114 Alpha virt. eigenvalues -- 2.56177 2.56835 2.57428 2.57763 2.58671 Alpha virt. eigenvalues -- 2.59070 2.59964 2.61801 2.62652 2.63290 Alpha virt. eigenvalues -- 2.63685 2.64450 2.65394 2.65791 2.65854 Alpha virt. eigenvalues -- 2.66684 2.68922 2.69321 2.70294 2.70901 Alpha virt. eigenvalues -- 2.72292 2.73438 2.74973 2.75662 2.75906 Alpha virt. eigenvalues -- 2.77919 2.78205 2.80154 2.81654 2.82466 Alpha virt. eigenvalues -- 2.83515 2.83594 2.85007 2.86992 2.88239 Alpha virt. eigenvalues -- 2.89912 2.91351 2.91968 2.93518 2.95084 Alpha virt. eigenvalues -- 2.96503 2.97307 3.02581 3.04369 3.05347 Alpha virt. eigenvalues -- 3.06141 3.07423 3.08685 3.09410 3.13498 Alpha virt. eigenvalues -- 3.14820 3.17864 3.18503 3.19624 3.21921 Alpha virt. eigenvalues -- 3.23683 3.25499 3.26862 3.29745 3.33808 Alpha virt. eigenvalues -- 3.36275 3.36987 3.38948 3.40130 3.46207 Alpha virt. eigenvalues -- 3.47619 3.48470 3.49200 3.50143 3.51949 Alpha virt. eigenvalues -- 3.53197 3.58050 3.59368 3.78558 3.79623 Alpha virt. eigenvalues -- 3.84122 3.96411 4.04465 4.06473 4.07521 Alpha virt. eigenvalues -- 4.10832 4.12183 4.13825 4.16081 4.16626 Alpha virt. eigenvalues -- 4.19243 4.23844 4.26797 4.28381 4.31682 Alpha virt. eigenvalues -- 4.34865 4.39329 4.41427 4.43205 4.44836 Alpha virt. eigenvalues -- 4.46808 4.48811 4.54360 4.64547 4.65636 Alpha virt. eigenvalues -- 4.69579 4.76313 4.88024 4.91609 5.32561 Alpha virt. eigenvalues -- 5.76267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.285635 -0.000067 0.000000 -0.000456 -0.000012 -0.000004 2 F -0.000067 9.100763 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.088107 0.000000 -0.000000 -0.000000 4 O -0.000456 0.000018 0.000000 8.236631 -0.003949 0.002994 5 N -0.000012 -0.000027 -0.000000 -0.003949 6.735819 0.287863 6 N -0.000004 -0.000001 -0.000000 0.002994 0.287863 6.794597 7 N -0.000000 -0.000000 0.000000 -0.000105 -0.076595 -0.067325 8 N -0.081598 -0.000000 0.000000 -0.018392 -0.000028 -0.000042 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000509 -0.118239 0.467097 11 C 0.000000 0.000030 -0.000002 0.001182 0.374860 -0.106702 12 C 0.001516 -0.006675 0.000000 -0.059540 0.244367 -0.055261 13 C 0.001210 0.001693 -0.000033 0.231949 -0.055495 -0.002837 14 C -0.057828 -0.007730 0.000000 -0.047313 0.004189 -0.000012 15 C 0.001033 -0.000110 -0.000000 -0.006432 -0.000103 0.000000 16 C 0.310454 0.000279 -0.000000 -0.010824 0.000050 -0.000050 17 C 0.312787 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084144 0.000000 0.000000 0.000539 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003296 -0.000000 -0.000000 0.000106 0.000000 -0.000006 21 C 0.000245 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000235 -0.060706 0.003591 -0.051107 -0.004881 0.000072 27 C 0.000004 0.002900 -0.038063 -0.008959 0.000709 0.000045 28 C 0.000000 -0.000062 0.287070 0.000757 -0.000014 0.000002 29 C 0.000000 0.002932 -0.043153 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042566 0.003325 -0.000063 -0.000000 0.000001 31 C -0.000026 0.279159 0.000110 0.003086 -0.001197 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005480 -0.048532 33 H -0.000000 -0.000141 -0.000001 0.000042 -0.043215 0.003110 34 H 0.001013 0.000002 0.000000 0.283981 -0.000793 0.003336 35 H -0.001895 0.016477 -0.000000 0.003408 0.000001 -0.000002 36 H -0.028255 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000059 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000035 -0.000000 0.000000 0.000175 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000769 0.015800 -0.000078 0.000016 42 H -0.000000 -0.000018 -0.000920 0.000000 0.000000 0.000000 43 H 0.000000 0.000059 -0.000017 0.000000 0.000000 0.000000 44 H 0.000130 0.014584 -0.000000 0.003245 -0.032501 0.002932 45 H -0.001089 0.000122 -0.000000 -0.002085 -0.033557 0.005404 46 H 0.000120 -0.000005 0.000000 0.012390 -0.000002 -0.000001 47 H 0.002353 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000239 0.000066 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081598 -0.000000 -0.000000 0.000000 0.001516 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006675 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000105 -0.018392 -0.000000 0.000509 0.001182 -0.059540 5 N -0.076595 -0.000028 -0.000000 -0.118239 0.374860 0.244367 6 N -0.067325 -0.000042 -0.000000 0.467097 -0.106702 -0.055261 7 N 6.763950 0.000000 0.000000 0.452849 0.506751 0.006163 8 N 0.000000 6.969224 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.738014 -0.000000 -0.000000 0.000000 10 C 0.452849 0.000001 -0.000000 4.722009 -0.126777 0.009012 11 C 0.506751 -0.000005 -0.000000 -0.126777 4.715583 -0.038983 12 C 0.006163 -0.005898 0.000000 0.009012 -0.038983 5.091328 13 C 0.000029 -0.002795 0.000000 0.000352 -0.004870 0.333499 14 C -0.000001 -0.062018 0.000000 0.000006 0.000166 -0.072068 15 C 0.000000 -0.005107 -0.000000 -0.000000 -0.000001 0.005321 16 C -0.000000 0.403128 0.000000 0.000002 -0.000012 -0.007690 17 C 0.000000 -0.102979 -0.000000 0.000000 0.000000 -0.000097 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-0.000033 35 H 0.000003 0.000722 0.000176 0.004734 -0.003107 -0.003290 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000089 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000012 42 H -0.004901 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.514388 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.523400 -0.020153 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020153 0.514035 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.539565 -0.026373 -0.025175 47 H -0.000000 -0.000001 -0.000003 -0.026373 0.549388 -0.025736 48 H -0.000001 -0.000006 -0.000003 -0.025175 -0.025736 0.543413 Mulliken charges: 1 1 S 0.336012 2 F -0.300955 3 F -0.299246 4 O -0.587624 5 N -0.282674 6 N -0.286681 7 N -0.514026 8 N -0.527944 9 N -0.528167 10 C 0.183252 11 C 0.274628 12 C -0.119929 13 C 0.242107 14 C -0.170035 15 C -0.377221 16 C 0.060393 17 C -0.396411 18 C 0.270370 19 C 0.280023 20 C 0.061101 21 C -0.154014 22 C -0.115487 23 C 0.043359 24 C -0.111854 25 C -0.142586 26 C -0.049496 27 C -0.182256 28 C 0.357317 29 C -0.186842 30 C -0.181145 31 C 0.328724 32 H 0.159242 33 H 0.181669 34 H 0.353398 35 H 0.168292 36 H 0.203996 37 H 0.158438 38 H 0.172557 39 H 0.172673 40 H 0.167869 41 H 0.179780 42 H 0.169704 43 H 0.172002 44 H 0.179408 45 H 0.182415 46 H 0.155633 47 H 0.148501 48 H 0.151727 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.336012 2 F -0.300955 3 F -0.299246 4 O -0.234225 5 N -0.282674 6 N -0.286681 7 N -0.514026 8 N -0.527944 9 N -0.528167 10 C 0.342494 11 C 0.456297 12 C 0.241893 13 C 0.242107 14 C -0.001742 15 C 0.078641 16 C 0.060393 17 C -0.192414 18 C 0.270370 19 C 0.280023 20 C 0.061101 21 C 0.004424 22 C 0.057070 23 C 0.043359 24 C 0.060819 25 C 0.025283 26 C -0.049496 27 C -0.002476 28 C 0.357317 29 C -0.017138 30 C -0.009144 31 C 0.328724 Electronic spatial extent (au): = 99687.6628 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5998 Y= 0.8222 Z= -3.0140 Tot= 11.0506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.8076 YY= -187.9478 ZZ= -226.7375 XY= -86.9651 XZ= -81.0445 YZ= -6.8783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6900 YY= 16.5498 ZZ= -22.2399 XY= -86.9651 XZ= -81.0445 YZ= -6.8783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.6696 YYY= -4925.9012 ZZZ= -3792.2013 XYY= -903.6234 XXY= -1660.8777 XXZ= -1196.3313 XZZ= -909.3942 YZZ= -1536.8228 YYZ= -1177.7429 XYZ= -509.3984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4148.6702 YYYY= -90193.5870 ZZZZ= -56965.6277 XXXY= -2141.0614 XXXZ= -2745.5220 YYYX= -10558.2444 YYYZ= -26564.2181 ZZZX= -11422.5694 ZZZY= -23555.0140 XXYY= -15925.8486 XXZZ= -10681.1691 YYZZ= -21303.0606 XXYZ= -8383.2050 YYXZ= -4541.1913 ZZXY= -4957.5525 N-N= 3.136216147762D+03 E-N=-1.047258009309D+04 KE= 1.781322008594D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000833802 -0.000518554 0.000478163 2 9 0.001236508 -0.000354448 -0.000549389 3 9 0.002527779 -0.000665187 -0.001272527 4 8 0.002787753 0.000155757 0.000591682 5 7 0.001047790 0.001464497 -0.001801968 6 7 0.000617698 0.001269178 -0.001151079 7 7 0.002265962 0.000019133 0.000979449 8 7 0.001855238 0.000149580 -0.000576245 9 7 0.000905264 -0.000453915 0.000742700 10 6 0.002436269 -0.000003227 0.001537884 11 6 -0.004564404 -0.002052149 -0.000068095 12 6 -0.002376155 -0.000698766 -0.000123196 13 6 -0.001801342 0.000476691 -0.000812067 14 6 -0.000028980 0.000434398 0.000072819 15 6 0.000213168 0.000164292 -0.000127279 16 6 -0.001521677 0.000402666 0.000323774 17 6 -0.000168493 -0.000012383 -0.000121083 18 6 -0.000418168 0.000266970 -0.000119412 19 6 -0.001395306 0.000761620 -0.001278978 20 6 -0.000328837 0.000017640 -0.000248951 21 6 -0.000698623 0.000505335 0.000784891 22 6 -0.000098121 -0.000046007 0.001330309 23 6 -0.000232281 0.000120014 -0.000133924 24 6 0.001415153 -0.000536112 -0.000664878 25 6 0.000433285 -0.000067501 -0.000325755 26 6 -0.000143187 0.000180377 0.000464684 27 6 0.000542228 0.000173011 -0.000293161 28 6 -0.003037653 0.000744361 0.001666828 29 6 0.000438059 -0.000085609 -0.000322710 30 6 -0.000172189 0.000033899 0.000004521 31 6 -0.000944455 0.000298306 0.000364601 32 1 0.000324993 0.000012828 0.000207210 33 1 -0.000229434 -0.000022048 0.000355629 34 1 -0.001446689 -0.001399585 0.000608362 35 1 0.000307265 -0.000326183 0.000153692 36 1 -0.000327549 0.000170605 0.000063471 37 1 0.000192021 -0.000321263 0.000161949 38 1 -0.000478545 0.000198386 -0.000116295 39 1 -0.000135174 0.000022114 -0.000402420 40 1 0.000318553 -0.000256794 0.000058791 41 1 -0.000001922 -0.000209968 -0.000374518 42 1 -0.000317870 0.000133195 -0.000059688 43 1 0.000201402 0.000003855 -0.000181209 44 1 0.000428330 -0.000231569 0.000463050 45 1 -0.000399293 0.000165396 -0.000325033 46 1 -0.000030899 -0.000359973 0.000058023 47 1 0.000169846 0.000314115 0.000047710 48 1 -0.000201117 -0.000036980 -0.000070335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564404 RMS 0.000914578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003882512 RMS 0.000595061 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 0.00331 0.00500 0.00746 Eigenvalues --- 0.01187 0.01204 0.01268 0.01471 0.01682 Eigenvalues --- 0.01691 0.01691 0.01722 0.01753 0.01801 Eigenvalues --- 0.02007 0.02065 0.02067 0.02127 0.02135 Eigenvalues --- 0.02160 0.02169 0.02170 0.02178 0.02197 Eigenvalues --- 0.02199 0.02204 0.02207 0.02217 0.02226 Eigenvalues --- 0.02233 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02460 0.02517 0.02550 0.04131 0.04383 Eigenvalues --- 0.04657 0.05050 0.05408 0.05571 0.05673 Eigenvalues --- 0.05808 0.05919 0.07307 0.09394 0.12726 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16268 Eigenvalues --- 0.16497 0.17299 0.17689 0.21996 0.22000 Eigenvalues --- 0.22380 0.22968 0.23130 0.23498 0.23683 Eigenvalues --- 0.23948 0.24000 0.24598 0.24831 0.24971 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26525 0.27238 0.29162 Eigenvalues --- 0.30356 0.30912 0.32222 0.33238 0.34368 Eigenvalues --- 0.34427 0.34450 0.34580 0.34621 0.34643 Eigenvalues --- 0.35287 0.35358 0.35361 0.35391 0.35424 Eigenvalues --- 0.35436 0.35635 0.35859 0.35878 0.35898 Eigenvalues --- 0.36112 0.39838 0.40977 0.41583 0.42300 Eigenvalues --- 0.42771 0.43016 0.45303 0.45356 0.45502 Eigenvalues --- 0.46557 0.46671 0.46829 0.46977 0.47490 Eigenvalues --- 0.47708 0.47854 0.47994 0.49052 0.52037 Eigenvalues --- 0.52395 0.53363 0.54332 0.56902 0.58471 Eigenvalues --- 0.61767 0.63729 1.26110 RFO step: Lambda=-5.84523052D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04945878 RMS(Int)= 0.00048052 Iteration 2 RMS(Cart)= 0.00083594 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00044 0.00000 -0.00141 -0.00141 3.28493 R2 3.24382 -0.00069 0.00000 -0.00216 -0.00216 3.24165 R3 2.56616 -0.00139 0.00000 -0.00259 -0.00259 2.56357 R4 2.53480 0.00289 0.00000 0.00508 0.00508 2.53988 R5 2.64697 0.00201 0.00000 0.00441 0.00441 2.65137 R6 1.84223 0.00131 0.00000 0.00251 0.00251 1.84474 R7 2.54866 0.00144 0.00000 0.00233 0.00233 2.55099 R8 2.54755 -0.00243 0.00000 -0.00458 -0.00459 2.54297 R9 2.71774 0.00200 0.00000 0.00502 0.00502 2.72275 R10 2.49635 0.00029 0.00000 0.00052 0.00053 2.49688 R11 2.56604 0.00020 0.00000 0.00067 0.00067 2.56671 R12 2.49023 0.00388 0.00000 0.00632 0.00632 2.49655 R13 2.46123 0.00066 0.00000 0.00105 0.00105 2.46228 R14 2.59958 0.00039 0.00000 0.00085 0.00085 2.60043 R15 2.19699 0.00125 0.00000 0.00099 0.00099 2.19798 R16 2.04303 0.00039 0.00000 0.00108 0.00108 2.04410 R17 2.04273 -0.00015 0.00000 -0.00042 -0.00042 2.04231 R18 2.93835 -0.00002 0.00000 -0.00008 -0.00008 2.93826 R19 2.06259 -0.00059 0.00000 -0.00169 -0.00169 2.06090 R20 2.06294 -0.00029 0.00000 -0.00085 -0.00085 2.06209 R21 2.95482 -0.00081 0.00000 -0.00303 -0.00303 2.95179 R22 2.87260 0.00063 0.00000 0.00206 0.00206 2.87466 R23 2.89666 -0.00002 0.00000 -0.00006 -0.00006 2.89660 R24 2.83740 -0.00017 0.00000 -0.00052 -0.00052 2.83688 R25 2.06714 -0.00046 0.00000 -0.00134 -0.00134 2.06580 R26 2.06362 0.00018 0.00000 0.00052 0.00052 2.06414 R27 2.06616 -0.00031 0.00000 -0.00089 -0.00089 2.06527 R28 2.06578 0.00005 0.00000 0.00015 0.00015 2.06593 R29 2.59151 0.00021 0.00000 0.00039 0.00039 2.59190 R30 2.04241 0.00019 0.00000 0.00052 0.00052 2.04293 R31 2.77206 -0.00010 0.00000 -0.00027 -0.00027 2.77179 R32 2.70247 -0.00078 0.00000 -0.00191 -0.00191 2.70056 R33 2.64938 0.00097 0.00000 0.00214 0.00214 2.65151 R34 2.64890 0.00111 0.00000 0.00243 0.00243 2.65132 R35 2.61866 -0.00012 0.00000 -0.00024 -0.00024 2.61841 R36 2.05211 -0.00023 0.00000 -0.00064 -0.00064 2.05147 R37 2.64961 0.00092 0.00000 0.00204 0.00204 2.65165 R38 2.05093 -0.00005 0.00000 -0.00014 -0.00014 2.05080 R39 2.64792 0.00076 0.00000 0.00167 0.00167 2.64959 R40 2.62030 -0.00023 0.00000 -0.00049 -0.00049 2.61982 R41 2.05097 0.00003 0.00000 0.00008 0.00008 2.05106 R42 2.04992 -0.00002 0.00000 -0.00004 -0.00004 2.04988 R43 2.63509 0.00058 0.00000 0.00126 0.00126 2.63635 R44 2.63868 0.00013 0.00000 0.00032 0.00032 2.63900 R45 2.62289 -0.00008 0.00000 -0.00018 -0.00018 2.62270 R46 2.04656 -0.00004 0.00000 -0.00011 -0.00011 2.04645 R47 2.62372 -0.00010 0.00000 -0.00024 -0.00024 2.62348 R48 2.63003 -0.00013 0.00000 -0.00030 -0.00031 2.62973 R49 2.04972 0.00006 0.00000 0.00017 0.00017 2.04989 R50 2.61955 0.00026 0.00000 0.00055 0.00055 2.62009 R51 2.05045 -0.00007 0.00000 -0.00021 -0.00021 2.05023 A1 1.56259 0.00025 0.00000 0.00060 0.00061 1.56320 A2 1.86042 -0.00129 0.00000 -0.00800 -0.00800 1.85242 A3 1.91552 -0.00049 0.00000 -0.00261 -0.00261 1.91291 A4 2.10058 0.00150 0.00000 0.00649 0.00649 2.10708 A5 2.26117 -0.00101 0.00000 -0.00357 -0.00357 2.25760 A6 1.78255 0.00200 0.00000 0.00749 0.00750 1.79004 A7 1.78328 0.00079 0.00000 0.00471 0.00471 1.78798 A8 1.96359 -0.00085 0.00000 -0.00298 -0.00298 1.96061 A9 2.01515 -0.00206 0.00000 -0.00847 -0.00847 2.00668 A10 2.11981 0.00102 0.00000 0.00418 0.00418 2.12399 A11 2.14820 0.00104 0.00000 0.00430 0.00430 2.15249 A12 1.92817 -0.00025 0.00000 -0.00107 -0.00108 1.92709 A13 2.14363 -0.00017 0.00000 -0.00131 -0.00131 2.14232 A14 2.21139 0.00042 0.00000 0.00237 0.00237 2.21375 A15 1.94110 -0.00062 0.00000 -0.00237 -0.00237 1.93873 A16 1.91278 -0.00017 0.00000 -0.00337 -0.00336 1.90942 A17 1.85838 0.00060 0.00000 0.00596 0.00596 1.86434 A18 1.93055 0.00049 0.00000 0.00195 0.00194 1.93250 A19 1.91935 -0.00001 0.00000 0.00073 0.00073 1.92007 A20 1.89994 -0.00029 0.00000 -0.00283 -0.00282 1.89712 A21 1.92148 0.00012 0.00000 -0.00223 -0.00227 1.91921 A22 1.92890 -0.00064 0.00000 -0.00720 -0.00723 1.92167 A23 1.86861 0.00040 0.00000 0.00644 0.00645 1.87506 A24 1.91484 -0.00026 0.00000 -0.00419 -0.00422 1.91062 A25 1.89900 -0.00020 0.00000 0.00147 0.00148 1.90048 A26 1.93038 0.00060 0.00000 0.00607 0.00608 1.93645 A27 1.93621 0.00046 0.00000 0.00097 0.00095 1.93716 A28 1.91501 -0.00127 0.00000 -0.01003 -0.01002 1.90499 A29 1.89021 0.00040 0.00000 0.00494 0.00495 1.89516 A30 1.91551 0.00050 0.00000 0.00075 0.00074 1.91624 A31 1.91164 -0.00039 0.00000 0.00053 0.00052 1.91216 A32 1.89462 0.00029 0.00000 0.00295 0.00296 1.89758 A33 1.91638 0.00038 0.00000 0.00305 0.00304 1.91943 A34 1.93361 -0.00041 0.00000 -0.00359 -0.00359 1.93002 A35 1.92708 0.00010 0.00000 0.00098 0.00098 1.92806 A36 1.89999 -0.00006 0.00000 -0.00108 -0.00108 1.89891 A37 1.89182 -0.00001 0.00000 0.00199 0.00198 1.89380 A38 1.89416 0.00001 0.00000 -0.00131 -0.00131 1.89286 A39 1.98109 0.00032 0.00000 0.00141 0.00140 1.98249 A40 2.14705 0.00098 0.00000 0.00385 0.00383 2.15088 A41 2.15505 -0.00130 0.00000 -0.00527 -0.00529 2.14976 A42 1.92694 -0.00015 0.00000 -0.00088 -0.00088 1.92606 A43 2.11199 -0.00024 0.00000 -0.00147 -0.00147 2.11052 A44 2.24383 0.00039 0.00000 0.00246 0.00246 2.24629 A45 1.99046 0.00043 0.00000 0.00186 0.00186 1.99232 A46 2.08318 -0.00022 0.00000 -0.00093 -0.00093 2.08225 A47 2.20946 -0.00021 0.00000 -0.00090 -0.00090 2.20856 A48 2.11744 -0.00027 0.00000 -0.00114 -0.00114 2.11630 A49 2.08919 -0.00015 0.00000 -0.00067 -0.00067 2.08853 A50 2.07655 0.00043 0.00000 0.00181 0.00181 2.07836 A51 2.10785 -0.00028 0.00000 -0.00108 -0.00108 2.10676 A52 2.09504 0.00044 0.00000 0.00242 0.00242 2.09746 A53 2.08006 -0.00016 0.00000 -0.00128 -0.00128 2.07878 A54 2.09101 -0.00048 0.00000 -0.00200 -0.00200 2.08902 A55 2.10481 -0.00030 0.00000 -0.00235 -0.00235 2.10246 A56 2.08731 0.00078 0.00000 0.00435 0.00435 2.09167 A57 2.09369 -0.00036 0.00000 -0.00152 -0.00152 2.09217 A58 2.09723 -0.00066 0.00000 -0.00272 -0.00272 2.09451 A59 2.09226 0.00103 0.00000 0.00424 0.00424 2.09650 A60 2.09213 -0.00073 0.00000 -0.00318 -0.00318 2.08896 A61 2.08765 0.00079 0.00000 0.00426 0.00426 2.09191 A62 2.10341 -0.00007 0.00000 -0.00109 -0.00109 2.10232 A63 2.10649 0.00003 0.00000 0.00022 0.00022 2.10671 A64 2.07896 0.00040 0.00000 0.00246 0.00246 2.08142 A65 2.09772 -0.00043 0.00000 -0.00269 -0.00269 2.09503 A66 2.09785 0.00063 0.00000 0.00251 0.00251 2.10036 A67 2.13706 -0.00010 0.00000 -0.00042 -0.00042 2.13664 A68 2.04738 -0.00053 0.00000 -0.00196 -0.00196 2.04542 A69 2.09471 0.00002 0.00000 0.00017 0.00017 2.09488 A70 2.08446 0.00029 0.00000 0.00185 0.00184 2.08630 A71 2.10392 -0.00031 0.00000 -0.00193 -0.00194 2.10198 A72 2.07437 -0.00050 0.00000 -0.00195 -0.00195 2.07242 A73 2.07677 0.00009 0.00000 0.00038 0.00038 2.07715 A74 2.13204 0.00041 0.00000 0.00157 0.00157 2.13361 A75 2.06618 -0.00029 0.00000 -0.00142 -0.00142 2.06476 A76 2.09500 0.00050 0.00000 0.00290 0.00290 2.09789 A77 2.12201 -0.00021 0.00000 -0.00148 -0.00148 2.12053 A78 2.08173 0.00006 0.00000 0.00025 0.00025 2.08197 A79 2.12207 -0.00029 0.00000 -0.00176 -0.00176 2.12030 A80 2.07939 0.00023 0.00000 0.00152 0.00152 2.08091 A81 2.08528 -0.00037 0.00000 -0.00153 -0.00153 2.08375 A82 2.05352 0.00004 0.00000 0.00012 0.00012 2.05364 A83 2.14433 0.00033 0.00000 0.00139 0.00139 2.14573 A84 3.13973 0.00008 0.00000 0.00460 0.00460 3.14433 A85 3.14472 -0.00011 0.00000 -0.00641 -0.00641 3.13831 D1 -0.00078 -0.00003 0.00000 -0.00261 -0.00261 -0.00340 D2 -3.14071 0.00011 0.00000 0.00779 0.00783 -3.13289 D3 0.00840 0.00002 0.00000 0.00153 0.00153 0.00993 D4 -3.10463 -0.00007 0.00000 -0.00237 -0.00236 -3.10699 D5 1.18929 0.00063 0.00000 0.04501 0.04502 1.23431 D6 -0.92880 0.00130 0.00000 0.05646 0.05645 -0.87235 D7 -3.03232 0.00070 0.00000 0.04929 0.04930 -2.98302 D8 0.01233 -0.00002 0.00000 -0.00187 -0.00187 0.01046 D9 3.04806 -0.00007 0.00000 0.00062 0.00062 3.04868 D10 -0.01516 0.00009 0.00000 0.00332 0.00331 -0.01185 D11 3.12939 0.00020 0.00000 0.00701 0.00700 3.13639 D12 -3.03822 -0.00006 0.00000 -0.00027 -0.00027 -3.03848 D13 0.10634 0.00005 0.00000 0.00342 0.00342 0.10976 D14 -1.58724 0.00012 0.00000 0.00602 0.00602 -1.58122 D15 2.55583 0.00003 0.00000 0.00746 0.00746 2.56329 D16 0.50357 0.00014 0.00000 0.00924 0.00924 0.51280 D17 1.42501 0.00016 0.00000 0.00932 0.00933 1.43434 D18 -0.71510 0.00007 0.00000 0.01077 0.01076 -0.70434 D19 -2.76737 0.00017 0.00000 0.01254 0.01254 -2.75483 D20 -0.00606 -0.00002 0.00000 -0.00001 -0.00001 -0.00607 D21 3.12778 0.00001 0.00000 0.00021 0.00021 3.12799 D22 -0.00260 0.00007 0.00000 0.00189 0.00189 -0.00071 D23 -3.13629 0.00004 0.00000 0.00167 0.00167 -3.13462 D24 0.01047 -0.00008 0.00000 -0.00299 -0.00299 0.00747 D25 -3.13423 -0.00020 0.00000 -0.00686 -0.00688 -3.14110 D26 -0.00714 0.00003 0.00000 0.00294 0.00294 -0.00420 D27 3.13277 -0.00011 0.00000 -0.00750 -0.00748 3.12530 D28 0.01400 -0.00001 0.00000 -0.00174 -0.00173 0.01227 D29 -3.14046 0.00002 0.00000 0.00047 0.00048 -3.13999 D30 0.88130 0.00081 0.00000 0.05994 0.05994 0.94125 D31 3.00776 -0.00008 0.00000 0.04679 0.04679 3.05455 D32 -1.16145 0.00037 0.00000 0.05258 0.05258 -1.10887 D33 3.01113 0.00051 0.00000 0.05538 0.05538 3.06651 D34 -1.14560 -0.00038 0.00000 0.04222 0.04222 -1.10337 D35 0.96838 0.00007 0.00000 0.04801 0.04801 1.01639 D36 -1.17290 0.00045 0.00000 0.05358 0.05358 -1.11932 D37 0.95356 -0.00045 0.00000 0.04042 0.04042 0.99398 D38 3.06754 0.00001 0.00000 0.04621 0.04621 3.11375 D39 -1.02053 -0.00036 0.00000 -0.01914 -0.01913 -1.03966 D40 1.09888 -0.00028 0.00000 -0.02426 -0.02423 1.07465 D41 -3.11900 -0.00041 0.00000 -0.02352 -0.02351 3.14068 D42 3.14064 0.00007 0.00000 -0.00891 -0.00892 3.13172 D43 -1.02313 0.00016 0.00000 -0.01402 -0.01403 -1.03716 D44 1.04217 0.00003 0.00000 -0.01328 -0.01330 1.02887 D45 1.04568 0.00011 0.00000 -0.01188 -0.01188 1.03379 D46 -3.11809 0.00019 0.00000 -0.01700 -0.01699 -3.13508 D47 -1.05279 0.00006 0.00000 -0.01626 -0.01627 -1.06906 D48 -0.04909 -0.00002 0.00000 0.02031 0.02033 -0.02876 D49 3.13921 -0.00006 0.00000 0.01696 0.01697 -3.12700 D50 2.02708 0.00024 0.00000 0.02206 0.02206 2.04915 D51 -1.06780 0.00020 0.00000 0.01871 0.01870 -1.04909 D52 -2.15167 0.00017 0.00000 0.02158 0.02157 -2.13010 D53 1.03663 0.00013 0.00000 0.01822 0.01821 1.05485 D54 0.99809 -0.00035 0.00000 0.00093 0.00093 0.99902 D55 3.09734 -0.00045 0.00000 -0.00073 -0.00074 3.09660 D56 -1.08689 -0.00063 0.00000 -0.00407 -0.00407 -1.09096 D57 -1.12103 0.00061 0.00000 0.01238 0.01238 -1.10865 D58 0.97821 0.00051 0.00000 0.01071 0.01072 0.98893 D59 3.07717 0.00032 0.00000 0.00738 0.00738 3.08455 D60 3.08377 0.00018 0.00000 0.00800 0.00800 3.09177 D61 -1.10017 0.00009 0.00000 0.00634 0.00633 -1.09384 D62 0.99879 -0.00010 0.00000 0.00300 0.00300 1.00179 D63 2.33916 0.00009 0.00000 0.02266 0.02266 2.36182 D64 -0.80060 0.00024 0.00000 0.03409 0.03408 -0.76652 D65 -1.81223 0.00016 0.00000 0.01784 0.01785 -1.79438 D66 1.33120 0.00031 0.00000 0.02927 0.02927 1.36047 D67 0.27659 0.00015 0.00000 0.02071 0.02071 0.29730 D68 -2.86317 0.00031 0.00000 0.03214 0.03213 -2.83103 D69 -0.01428 -0.00001 0.00000 -0.00027 -0.00028 -0.01456 D70 3.14128 -0.00005 0.00000 -0.00267 -0.00268 3.13860 D71 3.09600 0.00007 0.00000 0.00390 0.00391 3.09991 D72 -0.03162 0.00004 0.00000 0.00150 0.00151 -0.03011 D73 2.84878 0.00001 0.00000 0.00127 0.00127 2.85005 D74 -0.29227 0.00004 0.00000 0.00281 0.00281 -0.28946 D75 -0.30745 0.00005 0.00000 0.00380 0.00380 -0.30365 D76 2.83468 0.00008 0.00000 0.00535 0.00535 2.84003 D77 3.12862 0.00005 0.00000 0.00237 0.00237 3.13100 D78 -0.03686 0.00011 0.00000 0.00555 0.00555 -0.03131 D79 -0.01351 0.00002 0.00000 0.00084 0.00084 -0.01267 D80 3.10419 0.00009 0.00000 0.00401 0.00401 3.10820 D81 -3.13201 -0.00005 0.00000 -0.00256 -0.00256 -3.13457 D82 0.00313 -0.00008 0.00000 -0.00374 -0.00374 -0.00062 D83 0.01012 -0.00002 0.00000 -0.00105 -0.00105 0.00907 D84 -3.13794 -0.00005 0.00000 -0.00223 -0.00223 -3.14017 D85 0.00699 0.00001 0.00000 0.00031 0.00031 0.00730 D86 3.13735 0.00003 0.00000 0.00128 0.00128 3.13863 D87 -3.11091 -0.00007 0.00000 -0.00288 -0.00288 -3.11379 D88 0.01945 -0.00004 0.00000 -0.00191 -0.00191 0.01754 D89 3.14119 -0.00002 0.00000 -0.00113 -0.00113 3.14006 D90 0.00305 -0.00003 0.00000 -0.00127 -0.00127 0.00178 D91 0.01072 -0.00004 0.00000 -0.00205 -0.00205 0.00867 D92 -3.12742 -0.00005 0.00000 -0.00219 -0.00219 -3.12961 D93 3.13866 0.00002 0.00000 0.00092 0.00092 3.13957 D94 -0.00083 0.00005 0.00000 0.00236 0.00236 0.00153 D95 -0.00639 0.00002 0.00000 0.00106 0.00106 -0.00534 D96 3.13730 0.00005 0.00000 0.00250 0.00250 3.13980 D97 -0.00027 0.00000 0.00000 0.00011 0.00011 -0.00016 D98 -3.13534 0.00003 0.00000 0.00128 0.00128 -3.13406 D99 3.13920 -0.00003 0.00000 -0.00134 -0.00134 3.13786 D100 0.00414 -0.00000 0.00000 -0.00017 -0.00017 0.00397 D101 -3.09797 -0.00005 0.00000 -0.00313 -0.00313 -3.10111 D102 0.02883 0.00009 0.00000 0.00341 0.00342 0.03225 D103 -0.00074 -0.00001 0.00000 0.00009 0.00009 -0.00066 D104 3.12606 0.00014 0.00000 0.00663 0.00664 3.13270 D105 -0.03498 0.00010 0.00000 0.00462 0.00462 -0.03036 D106 3.09508 0.00007 0.00000 0.00314 0.00314 3.09822 D107 -3.13114 0.00003 0.00000 0.00125 0.00125 -3.12989 D108 -0.00107 0.00000 0.00000 -0.00024 -0.00024 -0.00131 D109 3.14142 -0.00002 0.00000 -0.00094 -0.00094 3.14049 D110 0.00224 0.00000 0.00000 -0.00001 -0.00001 0.00223 D111 0.01478 -0.00017 0.00000 -0.00758 -0.00758 0.00721 D112 -3.12440 -0.00015 0.00000 -0.00666 -0.00665 -3.13106 D113 -3.14104 0.00003 0.00000 0.00100 0.00100 -3.14004 D114 -0.00148 0.00004 0.00000 0.00161 0.00161 0.00014 D115 -0.00185 0.00000 0.00000 0.00007 0.00007 -0.00178 D116 3.13771 0.00001 0.00000 0.00068 0.00068 3.13839 D117 0.00003 -0.00001 0.00000 -0.00020 -0.00021 -0.00018 D118 3.14154 -0.00002 0.00000 -0.00071 -0.00071 3.14083 D119 -3.13950 -0.00002 0.00000 -0.00084 -0.00083 -3.14033 D120 0.00201 -0.00003 0.00000 -0.00134 -0.00134 0.00068 D121 3.13170 -0.00003 0.00000 -0.00117 -0.00117 3.13053 D122 0.00144 0.00001 0.00000 0.00030 0.00030 0.00174 D123 -0.00981 -0.00002 0.00000 -0.00068 -0.00068 -0.01049 D124 -3.14007 0.00002 0.00000 0.00079 0.00079 -3.13928 Item Value Threshold Converged? Maximum Force 0.003883 0.000002 NO RMS Force 0.000595 0.000001 NO Maximum Displacement 0.197559 0.000006 NO RMS Displacement 0.049481 0.000004 NO Predicted change in Energy=-3.044433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.021603 7.929044 6.683230 2 9 0 -2.003825 10.839158 2.839102 3 9 0 2.454044 9.475626 0.057712 4 8 0 1.010083 8.357255 4.496078 5 7 0 1.075902 11.109700 5.121992 6 7 0 2.075682 10.813832 5.979429 7 7 0 2.746337 12.379461 4.494474 8 7 0 -0.539011 7.364246 6.459742 9 7 0 3.865421 4.374755 11.904752 10 6 0 3.051833 11.602380 5.565754 11 6 0 1.496047 12.036106 4.241023 12 6 0 -0.162679 10.374248 5.153405 13 6 0 -0.109649 9.148486 4.198265 14 6 0 -1.417452 8.308941 4.355504 15 6 0 -1.407964 7.096839 3.417292 16 6 0 -1.538988 7.848778 5.779272 17 6 0 -2.214222 7.261621 8.041653 18 6 0 -0.894472 7.032169 7.746983 19 6 0 3.055044 4.826844 11.203498 20 6 0 0.117556 6.473414 8.649757 21 6 0 -0.083202 6.441834 10.038081 22 6 0 0.875104 5.899963 10.879463 23 6 0 2.063250 5.384908 10.339115 24 6 0 2.279946 5.420724 8.954323 25 6 0 1.312318 5.961418 8.121675 26 6 0 0.049836 9.644375 2.769024 27 6 0 1.186795 9.313944 2.031162 28 6 0 1.348191 9.809418 0.744828 29 6 0 0.409256 10.639448 0.147510 30 6 0 -0.729264 10.977135 0.872953 31 6 0 -0.888154 10.478421 2.156855 32 1 0 4.014514 11.621525 6.058642 33 1 0 0.864355 12.423760 3.454450 34 1 0 0.821292 7.932021 5.354267 35 1 0 -2.272264 8.948032 4.119101 36 1 0 -2.747626 7.056001 8.959213 37 1 0 -0.987344 6.861227 10.468367 38 1 0 0.716877 5.880082 11.952918 39 1 0 3.201252 5.022637 8.541095 40 1 0 1.471064 5.985622 7.048877 41 1 0 1.942784 8.676240 2.472248 42 1 0 0.570565 11.010203 -0.859075 43 1 0 -1.495600 11.622572 0.456746 44 1 0 -0.985061 11.038000 4.884168 45 1 0 -0.305411 10.040018 6.182317 46 1 0 -0.528376 6.479740 3.613812 47 1 0 -2.304457 6.489506 3.565163 48 1 0 -1.378080 7.421335 2.373747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927672 0.000000 3 F 8.733391 5.428439 0.000000 4 O 4.606679 4.241351 4.799466 0.000000 5 N 5.416972 3.843110 5.496945 2.823482 0.000000 6 N 5.899123 5.148268 6.082819 3.061144 1.349924 7 N 7.606971 5.260877 5.310608 4.380950 2.190075 8 N 2.555818 5.227784 7.375791 2.691047 4.292545 9 N 9.344965 12.586602 12.975486 8.882663 9.957245 10 C 7.185317 5.794550 5.934557 3.980426 2.084217 11 C 6.575827 3.955651 4.997391 3.719565 1.345681 12 C 4.061137 2.993653 5.798349 2.423987 1.440819 13 C 4.017657 2.879861 4.880955 1.403047 2.470862 14 C 2.852355 3.007541 5.900903 2.432082 3.827345 15 C 3.736676 3.833315 5.644512 2.932470 5.017833 16 C 1.738313 4.219365 7.164300 2.898775 4.231226 17 C 1.715410 6.317402 9.509881 4.916061 5.844403 18 C 2.541779 6.309606 8.735442 3.993941 5.234426 19 C 8.184260 11.476201 12.091358 7.850805 8.965266 20 C 3.980001 7.571240 9.396579 4.647419 5.904125 21 C 4.701172 8.651620 10.735422 5.964721 6.877530 22 C 6.075349 9.865661 11.506029 6.841352 7.767248 23 C 6.759723 10.126210 11.072215 6.639660 7.808103 24 C 6.289353 9.225294 9.778662 5.487414 6.964261 25 C 4.972278 7.918000 8.870214 4.356183 5.963119 26 C 5.262804 2.376960 3.627659 2.358277 2.955748 27 C 6.424197 3.627547 2.350865 2.649961 3.576348 28 C 7.608911 4.084405 1.344045 4.036703 4.574324 29 C 7.863378 3.620430 2.354507 4.947671 5.040935 30 C 6.950179 2.347187 3.612839 4.797514 4.618498 31 C 5.615959 1.356582 4.072136 3.684375 3.612211 32 H 7.970663 6.870076 6.561335 4.703580 3.126455 33 H 6.762260 3.334078 4.770371 4.200320 2.133589 34 H 4.066202 4.770617 5.753442 0.976194 3.196313 35 H 2.859127 2.299307 6.253897 3.356328 4.109600 36 H 2.453032 7.233344 10.590028 5.977726 6.765804 37 H 4.427833 8.663882 11.272089 6.472716 7.133739 38 H 6.778207 10.726430 12.547574 7.863003 8.610421 39 H 7.114969 9.666305 9.610162 5.681818 7.297925 40 H 4.908630 7.304373 7.875454 3.514815 5.488644 41 H 6.552543 4.515365 2.594299 2.251127 3.700588 42 H 8.904133 4.509241 2.596713 5.992410 6.003201 43 H 7.398644 2.558838 4.513126 5.766884 5.351652 44 H 4.129133 2.293407 6.128878 3.364165 2.075878 45 H 3.476324 3.834100 6.741211 2.721327 2.043657 46 H 4.211649 4.667081 5.524131 2.582695 5.126875 47 H 3.508405 4.420069 6.622874 3.916793 5.932683 48 H 4.640105 3.505656 4.926389 3.329198 5.213340 6 7 8 9 10 6 N 0.000000 7 N 2.259660 0.000000 8 N 4.355108 6.309372 0.000000 9 N 8.931648 10.965395 7.614737 0.000000 10 C 1.321290 1.358242 5.626292 9.647974 0.000000 11 C 2.202722 1.321119 5.557918 11.092474 2.088899 12 C 2.426069 3.594085 3.302765 9.889398 3.465751 13 C 3.274384 4.322452 2.912412 9.898466 4.229254 14 C 4.594953 5.824568 2.468182 10.018868 5.682073 15 C 5.702313 6.806221 3.175388 10.356414 6.693697 16 C 4.679470 6.367245 1.302983 8.876823 5.933865 17 C 5.939213 7.961276 2.306362 7.760128 7.259725 18 C 5.123187 7.240707 1.376088 6.856054 6.420119 19 C 8.005878 10.106846 6.469843 1.163122 8.814310 20 C 5.459317 7.684937 2.453738 5.389421 6.665385 21 C 6.344116 8.601935 3.723320 4.832071 7.514080 22 C 7.042573 9.287276 4.865982 3.509911 8.092664 23 C 6.962775 9.140581 5.073370 2.592190 7.900585 24 C 6.162575 8.278393 4.236358 3.508962 7.091621 25 C 5.358905 7.510278 2.856110 4.831926 6.432659 26 C 3.972201 4.210581 4.378028 11.215575 4.546149 27 C 4.316086 4.230540 5.137319 11.360388 4.605285 28 C 5.379511 4.756026 6.496202 12.665540 5.418342 29 C 6.067838 5.233133 7.174289 13.763146 6.104737 30 C 5.828420 5.211692 6.655927 13.652954 6.058878 31 C 4.848597 4.721011 5.323046 12.444787 5.329857 32 H 2.101836 2.151595 6.246591 9.312084 1.081693 33 H 3.230277 2.150690 6.049784 12.049916 3.149178 34 H 3.204552 4.921866 1.842516 8.051690 4.300183 35 H 5.083961 6.091139 3.315290 10.917986 6.122449 36 H 6.801816 8.857582 3.349679 7.719953 8.112882 37 H 6.719805 8.948669 4.064863 5.638713 7.926481 38 H 7.865801 10.098962 5.827091 3.490223 8.887777 39 H 6.431717 8.408623 4.879009 3.489278 7.222742 40 H 4.982057 7.002319 2.507606 5.648660 6.020503 41 H 4.109414 4.295223 4.876550 10.543787 4.400234 42 H 7.004932 5.938799 8.251620 14.758066 6.912726 43 H 6.626322 5.905096 7.421884 14.571488 6.839702 44 H 3.258526 3.984308 4.022171 10.826569 4.132747 45 H 2.511882 4.199402 2.700239 9.068479 3.753960 46 H 5.582259 6.804853 2.980231 9.616449 6.547474 47 H 6.611663 7.814455 3.501507 10.587177 7.670312 48 H 6.036427 6.789058 4.171648 11.296725 6.877076 11 12 13 14 15 11 C 0.000000 12 C 2.519045 0.000000 13 C 3.304306 1.554863 0.000000 14 C 4.732161 2.544915 1.562021 0.000000 15 C 5.788625 3.912318 2.550451 1.532816 0.000000 16 C 5.395495 2.943456 2.496364 1.501211 2.482243 17 C 7.141890 4.715851 4.770862 3.914002 4.697011 18 C 6.560924 4.293211 4.205728 3.661391 4.360514 19 C 10.142977 8.816522 8.818456 8.889502 9.257231 20 C 7.230540 5.245905 5.198405 4.915894 5.485851 21 C 8.209493 6.271384 6.436623 6.128457 6.783721 22 C 9.061275 7.340569 7.494067 7.322638 7.894866 23 C 9.041398 7.532587 7.523035 7.514576 7.930427 24 C 8.160452 6.704535 6.498189 6.569755 6.860668 25 C 7.210759 5.518995 5.250956 5.210235 5.551607 26 C 3.158906 2.502629 1.521207 2.540322 3.005890 27 C 3.519842 3.562826 2.530707 3.632451 3.683706 28 C 4.147696 4.694392 3.806357 4.789280 4.700696 29 C 4.459666 5.045436 4.347510 5.145419 5.152072 30 C 4.173407 4.359674 3.845202 4.440836 4.689455 31 C 3.529102 3.084879 2.557763 3.133825 3.646094 32 H 3.133415 4.452426 5.156127 6.586361 7.540079 33 H 1.080744 2.853374 3.497050 4.790644 5.791450 34 H 4.305592 2.640647 1.919057 2.480236 3.069037 35 H 4.873524 2.748495 2.173328 1.093173 2.160200 36 H 8.066692 5.672468 5.831299 4.953116 5.701689 37 H 8.469145 6.424190 6.731722 6.296663 7.067538 38 H 9.898336 8.197837 8.455783 8.256840 8.879885 39 H 8.401612 7.171626 6.844331 7.046374 7.197260 40 H 6.670309 5.051927 4.541845 4.582095 4.765713 41 H 3.823198 3.808518 2.722982 3.869464 3.822974 42 H 5.283938 6.090320 5.431884 6.200070 6.125056 43 H 4.841665 5.039206 4.694777 5.117282 5.408768 44 H 2.750591 1.090581 2.192504 2.813221 4.226503 45 H 3.316359 1.091211 2.183945 2.751456 4.186083 46 H 5.946839 4.203722 2.763897 2.164842 1.092294 47 H 6.757617 4.711788 3.505449 2.172961 1.092894 48 H 5.748342 4.233603 2.814397 2.171809 1.093241 16 17 18 19 20 16 C 0.000000 17 C 2.432912 0.000000 18 C 2.225790 1.371575 0.000000 19 C 7.723952 6.609884 5.692946 0.000000 20 C 3.588238 2.535400 1.466768 4.226301 0.000000 21 C 4.715533 3.032989 2.501156 3.716851 1.403120 22 C 5.969729 4.410353 3.771699 2.451269 2.423698 23 C 6.311810 5.205492 4.263887 1.429072 2.797231 24 C 5.528169 4.941601 3.759170 2.451991 2.424221 25 C 4.144747 3.759444 2.481295 3.717793 1.403020 26 C 3.848392 6.213219 5.700475 10.167607 6.681512 27 C 4.860549 7.204509 6.496829 10.380567 7.281324 28 C 6.125809 8.510330 7.859570 11.709960 8.667830 29 C 6.580291 8.978298 8.512589 12.767985 9.472546 30 C 5.874882 8.209775 7.927316 12.604254 9.026588 31 C 4.523330 6.836454 6.567056 11.372374 7.694759 32 H 6.719602 7.857369 6.928985 8.576585 6.957241 33 H 5.666684 7.560935 7.112564 11.070681 7.934452 34 H 2.399683 4.109236 3.078745 6.988939 3.671925 35 H 2.121844 4.270101 4.327860 9.775126 5.688745 36 H 3.493040 1.081072 2.214553 6.608852 2.940143 37 H 4.823607 2.748543 2.728328 4.584761 2.162995 38 H 6.861385 5.079172 4.649047 2.671696 3.409120 39 H 6.171273 5.881313 4.630744 2.673594 3.409654 40 H 3.760806 4.024315 2.679249 4.594849 2.152380 41 H 4.872765 7.092258 6.210944 9.606753 6.807754 42 H 7.649344 10.051361 9.593504 13.780865 10.545404 43 H 6.524775 8.778674 8.636013 13.504924 9.810277 44 H 3.358449 5.073617 4.924490 9.738318 6.019208 45 H 2.546702 3.849699 3.441269 7.980106 4.357502 46 H 2.754055 4.801998 4.185965 8.554314 5.077204 47 H 2.708476 4.543486 4.446365 9.478020 5.632007 48 H 3.436015 5.731474 5.408973 10.215110 6.521026 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.411425 1.403192 0.000000 24 C 2.793147 2.430929 1.402102 0.000000 25 C 2.418861 2.792907 2.411080 1.386347 0.000000 26 C 7.944379 8.971115 8.916456 7.814765 6.618830 27 C 8.600736 9.489197 9.231879 8.017625 6.953383 28 C 9.987695 10.872832 10.589521 9.355459 8.320232 29 C 10.755736 11.741147 11.585107 10.406465 9.289068 30 C 10.246263 11.334986 11.343693 10.258537 9.048173 31 C 8.891327 10.007759 10.079883 9.045592 7.799004 32 H 7.710798 8.113721 7.811867 7.060001 6.602634 33 H 8.945696 9.883868 9.918739 9.016374 7.984078 34 H 4.997687 5.887269 5.734017 4.625439 3.432627 35 H 6.790239 8.056001 8.377417 7.519567 6.147332 36 H 2.939440 4.260041 5.276476 5.286836 4.287508 37 H 1.085592 2.135823 3.391512 3.878475 3.406621 38 H 2.149952 1.085236 2.159230 3.412589 3.878091 39 H 3.878495 3.413009 2.158510 1.085373 2.150650 40 H 3.399884 3.877614 3.396647 2.145722 1.084749 41 H 8.144877 8.917899 8.528481 7.261498 6.299506 42 H 11.834078 12.806270 12.620282 11.422216 10.329292 43 H 10.983483 12.124418 12.216182 11.177052 9.933992 44 H 6.964259 8.111916 8.426511 7.666826 6.444461 45 H 5.278562 6.371565 6.675296 5.975447 4.797200 46 H 6.439786 7.422639 7.290054 6.126112 4.896696 47 H 6.843603 7.997259 8.135320 7.155564 5.841381 48 H 7.834420 8.929648 8.912737 7.790223 6.512163 26 27 28 29 30 26 C 0.000000 27 C 1.395099 0.000000 28 C 2.410464 1.387875 0.000000 29 C 2.826957 2.430981 1.388286 0.000000 30 C 2.445062 2.789074 2.386588 1.391592 0.000000 31 C 1.396498 2.382691 2.728118 2.397221 1.386494 32 H 5.518096 5.435211 6.215274 6.993128 7.057623 33 H 2.976278 3.435210 3.796174 3.785067 3.361022 34 H 3.195432 3.617504 5.004915 5.883048 5.635523 35 H 2.774842 4.056904 5.023485 5.081828 4.127418 36 H 7.269382 8.281055 9.582961 10.022630 9.210683 37 H 8.252366 9.051472 10.425631 11.079058 10.444102 38 H 9.947802 10.509685 11.893676 12.732394 12.281567 39 H 8.037953 8.053110 9.334285 10.478362 10.474035 40 H 5.807195 6.027935 7.374113 8.391329 8.240066 41 H 2.146769 1.082933 2.149793 3.407389 3.871912 42 H 3.911489 3.407418 2.149207 1.084755 2.165773 43 H 3.412956 3.873473 3.384918 2.165788 1.084937 44 H 2.736245 3.978564 4.907914 4.953675 4.019824 45 H 3.454462 4.470565 5.688046 6.106469 5.408067 46 H 3.326096 3.671418 4.779052 5.495233 5.270601 47 H 4.016183 4.745466 5.684887 6.022176 5.465166 48 H 2.671534 3.205919 3.973522 4.301971 3.913701 31 32 33 34 35 31 C 0.000000 32 H 6.369206 0.000000 33 H 2.922223 4.165200 0.000000 34 H 4.430553 4.930035 4.877179 0.000000 35 H 2.847501 7.101617 4.728723 3.482528 0.000000 36 H 7.838538 8.659322 8.494801 5.147837 5.218471 37 H 9.065052 8.192966 9.141421 5.529176 6.805803 38 H 10.940005 8.864596 10.726855 6.911118 8.928381 39 H 9.340628 7.097132 9.279636 4.927940 8.057427 40 H 7.048619 6.262036 7.398487 2.661273 5.601069 41 H 3.370688 5.082223 4.021397 3.180824 4.533501 42 H 3.392121 7.751729 4.548731 6.938565 6.092328 43 H 2.137392 7.857646 3.898400 6.555446 4.601001 44 H 2.785814 5.168717 2.717492 3.623673 2.571029 45 H 4.090982 4.601979 3.806814 2.529581 3.052509 46 H 4.271020 7.283749 6.107083 2.638164 3.064136 47 H 4.461018 8.513780 6.728223 3.879697 2.520364 48 H 3.103682 7.765315 5.587547 3.739189 2.485282 36 37 38 39 40 36 H 0.000000 37 H 2.326816 0.000000 38 H 4.727350 2.463922 0.000000 39 H 6.300677 4.963782 4.306723 0.000000 40 H 4.753151 4.301554 4.962817 2.479436 0.000000 41 H 8.167364 8.707345 9.960143 7.194683 5.329867 42 H 11.092560 12.163553 13.801692 11.451404 9.412386 43 H 9.732065 11.097806 13.039679 11.444486 9.166924 44 H 5.963970 6.973429 8.914479 8.190416 6.020385 45 H 4.751834 5.379588 7.186792 6.560078 4.510534 46 H 5.816395 6.880487 8.452865 6.349125 4.005195 47 H 5.441791 7.037556 8.936123 7.564683 5.161853 48 H 6.736281 8.123378 9.925967 8.047373 5.660012 41 42 43 44 45 41 H 0.000000 42 H 4.292794 0.000000 43 H 4.956371 2.524960 0.000000 44 H 4.468506 5.950260 4.494936 0.000000 45 H 4.547404 7.161689 6.058316 1.772874 0.000000 46 H 3.497773 6.460611 6.111572 4.753956 4.395738 47 H 4.900543 6.948117 6.055153 4.916236 4.842708 48 H 3.551426 5.208486 4.619426 4.420061 4.744821 46 47 48 46 H 0.000000 47 H 1.776773 0.000000 48 H 1.773798 1.773683 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328442 0.0746734 0.0665481 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3140.1544629149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3140.0998170700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.037933 -0.014435 0.018732 Rot= 0.999999 0.000573 0.000432 -0.000705 Ang= 0.12 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2244 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2244 850. Error on total polarization charges = 0.00889 SCF Done: E(RAPFD) = -1794.25968489 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000880131 -0.000430662 -0.000467778 2 9 0.000037598 -0.000554780 -0.000067392 3 9 0.000732803 -0.000239233 -0.000384820 4 8 0.002803767 0.002470120 -0.003593682 5 7 0.002381339 0.000502323 0.000880761 6 7 -0.000387650 -0.001067062 0.001046981 7 7 0.000612668 0.001128931 -0.000616150 8 7 -0.001320621 -0.001250332 0.001498335 9 7 -0.000099138 -0.000152957 0.000142925 10 6 -0.002159263 -0.000017345 -0.001196275 11 6 0.000002747 -0.000237674 0.000493703 12 6 -0.000295757 -0.000052237 -0.000409974 13 6 0.000019491 0.000128427 0.000125637 14 6 0.000361715 0.000025718 -0.000559428 15 6 -0.000242725 -0.000027219 -0.000097159 16 6 -0.002469628 0.001083892 0.000164084 17 6 0.000427376 0.000016760 -0.000202231 18 6 0.000165736 -0.000250207 0.000812041 19 6 0.000345020 0.000250555 -0.000210031 20 6 0.000172046 -0.000086532 -0.000010240 21 6 -0.000117057 0.000081514 -0.000264874 22 6 0.000352551 -0.000184395 0.000059426 23 6 -0.000466081 0.000027450 0.000060942 24 6 0.000305707 -0.000174180 0.000199019 25 6 -0.000393702 0.000251605 0.000067908 26 6 -0.000100246 -0.000477094 0.000166988 27 6 -0.000107067 -0.000175851 0.000151579 28 6 -0.001159839 0.000410169 0.000772188 29 6 0.000435886 -0.000114964 -0.000248267 30 6 -0.000092560 -0.000033930 0.000135258 31 6 -0.000473380 -0.000101886 0.000172249 32 1 -0.000197916 -0.000055100 -0.000071264 33 1 0.000313843 0.000169197 -0.000005822 34 1 -0.000487232 -0.001211402 0.001814333 35 1 -0.000129185 0.000214476 -0.000187988 36 1 -0.000001256 0.000051437 -0.000094841 37 1 0.000016667 -0.000050905 -0.000013151 38 1 0.000000584 0.000000211 -0.000072394 39 1 -0.000084336 0.000028831 0.000033539 40 1 0.000090800 -0.000170506 0.000087732 41 1 0.000037343 -0.000067661 0.000068049 42 1 -0.000098866 0.000030547 0.000039749 43 1 0.000031166 0.000007104 -0.000036334 44 1 0.000322719 0.000300361 -0.000016366 45 1 0.000176307 0.000068427 -0.000203434 46 1 -0.000042622 0.000008664 -0.000016288 47 1 -0.000073367 -0.000099397 -0.000020884 48 1 -0.000026519 0.000026795 0.000073641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593682 RMS 0.000702625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600678 RMS 0.000661822 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= -9.33D-05 DEPred=-3.04D-04 R= 3.06D-01 Trust test= 3.06D-01 RLast= 2.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00215 0.00267 0.00331 0.00540 0.00780 Eigenvalues --- 0.01125 0.01204 0.01289 0.01373 0.01495 Eigenvalues --- 0.01691 0.01703 0.01722 0.01753 0.01802 Eigenvalues --- 0.02007 0.02061 0.02067 0.02127 0.02135 Eigenvalues --- 0.02164 0.02168 0.02170 0.02178 0.02198 Eigenvalues --- 0.02202 0.02204 0.02208 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02461 0.02515 0.02549 0.04353 0.04504 Eigenvalues --- 0.04671 0.05272 0.05408 0.05587 0.05640 Eigenvalues --- 0.05817 0.06632 0.07368 0.09375 0.12595 Eigenvalues --- 0.15326 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16333 Eigenvalues --- 0.17209 0.17418 0.19185 0.21972 0.22077 Eigenvalues --- 0.22381 0.22850 0.23367 0.23498 0.23643 Eigenvalues --- 0.23820 0.24196 0.24513 0.24676 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26101 0.27222 0.29159 0.29780 Eigenvalues --- 0.30756 0.31374 0.33114 0.34237 0.34414 Eigenvalues --- 0.34449 0.34563 0.34588 0.34619 0.35277 Eigenvalues --- 0.35348 0.35360 0.35390 0.35420 0.35433 Eigenvalues --- 0.35618 0.35720 0.35872 0.35892 0.36078 Eigenvalues --- 0.37082 0.39192 0.40999 0.41564 0.42322 Eigenvalues --- 0.42951 0.43019 0.44607 0.45334 0.45585 Eigenvalues --- 0.46555 0.46663 0.46852 0.46935 0.47496 Eigenvalues --- 0.47741 0.47869 0.48040 0.49151 0.51658 Eigenvalues --- 0.52314 0.53423 0.54297 0.56148 0.59001 Eigenvalues --- 0.61876 0.64115 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.35959811D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92228 0.07772 Iteration 1 RMS(Cart)= 0.06623544 RMS(Int)= 0.00066932 Iteration 2 RMS(Cart)= 0.00129459 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28493 -0.00085 0.00011 -0.00244 -0.00233 3.28261 R2 3.24165 0.00010 0.00017 -0.00142 -0.00125 3.24041 R3 2.56357 -0.00021 0.00020 -0.00200 -0.00180 2.56177 R4 2.53988 0.00086 -0.00039 0.00434 0.00394 2.54382 R5 2.65137 0.00076 -0.00034 0.00397 0.00362 2.65500 R6 1.84474 0.00222 -0.00019 0.00413 0.00394 1.84867 R7 2.55099 -0.00101 -0.00018 0.00054 0.00036 2.55134 R8 2.54297 0.00028 0.00036 -0.00284 -0.00248 2.54049 R9 2.72275 0.00070 -0.00039 0.00443 0.00404 2.72679 R10 2.49688 -0.00002 -0.00004 0.00033 0.00029 2.49716 R11 2.56671 0.00001 -0.00005 0.00047 0.00041 2.56712 R12 2.49655 -0.00071 -0.00049 0.00369 0.00320 2.49975 R13 2.46228 0.00121 -0.00008 0.00181 0.00173 2.46401 R14 2.60043 0.00027 -0.00007 0.00092 0.00085 2.60128 R15 2.19798 0.00008 -0.00008 0.00071 0.00064 2.19862 R16 2.04410 -0.00021 -0.00008 0.00040 0.00032 2.04442 R17 2.04231 -0.00012 0.00003 -0.00047 -0.00044 2.04187 R18 2.93826 0.00049 0.00001 0.00096 0.00097 2.93923 R19 2.06090 -0.00006 0.00013 -0.00125 -0.00112 2.05978 R20 2.06209 -0.00024 0.00007 -0.00097 -0.00090 2.06119 R21 2.95179 0.00250 0.00024 0.00330 0.00354 2.95533 R22 2.87466 -0.00123 -0.00016 -0.00091 -0.00107 2.87360 R23 2.89660 0.00010 0.00000 0.00016 0.00017 2.89677 R24 2.83688 0.00217 0.00004 0.00349 0.00353 2.84041 R25 2.06580 0.00027 0.00010 -0.00047 -0.00037 2.06543 R26 2.06414 -0.00004 -0.00004 0.00028 0.00024 2.06438 R27 2.06527 0.00011 0.00007 -0.00042 -0.00035 2.06492 R28 2.06593 -0.00006 -0.00001 -0.00001 -0.00002 2.06591 R29 2.59190 -0.00059 -0.00003 -0.00045 -0.00048 2.59142 R30 2.04293 -0.00009 -0.00004 0.00021 0.00017 2.04310 R31 2.77179 0.00020 0.00002 0.00014 0.00016 2.77195 R32 2.70056 0.00009 0.00015 -0.00118 -0.00103 2.69953 R33 2.65151 -0.00012 -0.00017 0.00131 0.00114 2.65265 R34 2.65132 -0.00013 -0.00019 0.00151 0.00132 2.65264 R35 2.61841 0.00021 0.00002 0.00008 0.00010 2.61851 R36 2.05147 -0.00004 0.00005 -0.00050 -0.00045 2.05102 R37 2.65165 -0.00030 -0.00016 0.00101 0.00086 2.65251 R38 2.05080 -0.00007 0.00001 -0.00021 -0.00020 2.05060 R39 2.64959 -0.00018 -0.00013 0.00092 0.00079 2.65038 R40 2.61982 0.00024 0.00004 -0.00004 -0.00000 2.61981 R41 2.05106 -0.00009 -0.00001 -0.00010 -0.00010 2.05095 R42 2.04988 -0.00008 0.00000 -0.00015 -0.00015 2.04973 R43 2.63635 -0.00051 -0.00010 0.00020 0.00011 2.63646 R44 2.63900 -0.00028 -0.00003 -0.00015 -0.00017 2.63883 R45 2.62270 -0.00023 0.00001 -0.00040 -0.00039 2.62231 R46 2.04645 0.00009 0.00001 0.00007 0.00008 2.04653 R47 2.62348 -0.00007 0.00002 -0.00022 -0.00021 2.62327 R48 2.62973 0.00020 0.00002 0.00007 0.00010 2.62982 R49 2.04989 -0.00004 -0.00001 0.00005 0.00003 2.04992 R50 2.62009 -0.00003 -0.00004 0.00035 0.00031 2.62040 R51 2.05023 -0.00000 0.00002 -0.00015 -0.00013 2.05010 A1 1.56320 0.00081 -0.00005 0.00211 0.00206 1.56526 A2 1.85242 0.00012 0.00062 -0.00504 -0.00442 1.84800 A3 1.91291 0.00081 0.00020 0.00008 0.00028 1.91319 A4 2.10708 -0.00043 -0.00050 0.00363 0.00312 2.11020 A5 2.25760 -0.00036 0.00028 -0.00308 -0.00281 2.25479 A6 1.79004 -0.00151 -0.00058 0.00142 0.00084 1.79088 A7 1.78798 -0.00133 -0.00037 0.00006 -0.00031 1.78767 A8 1.96061 0.00112 0.00023 0.00078 0.00102 1.96163 A9 2.00668 0.00172 0.00066 -0.00149 -0.00083 2.00585 A10 2.12399 -0.00092 -0.00032 0.00050 0.00018 2.12416 A11 2.15249 -0.00081 -0.00033 0.00098 0.00065 2.15314 A12 1.92709 0.00030 0.00008 -0.00005 0.00004 1.92713 A13 2.14232 0.00019 0.00010 -0.00002 0.00007 2.14239 A14 2.21375 -0.00050 -0.00018 0.00004 -0.00015 2.21360 A15 1.93873 0.00118 0.00018 0.00150 0.00168 1.94041 A16 1.90942 -0.00056 0.00026 -0.00319 -0.00293 1.90648 A17 1.86434 -0.00051 -0.00046 0.00121 0.00074 1.86508 A18 1.93250 0.00007 -0.00015 0.00341 0.00326 1.93576 A19 1.92007 -0.00044 -0.00006 -0.00151 -0.00157 1.91851 A20 1.89712 0.00022 0.00022 -0.00159 -0.00137 1.89575 A21 1.91921 -0.00085 0.00018 -0.00101 -0.00084 1.91836 A22 1.92167 0.00251 0.00056 0.00890 0.00947 1.93114 A23 1.87506 -0.00093 -0.00050 -0.00175 -0.00224 1.87283 A24 1.91062 -0.00020 0.00033 -0.00169 -0.00137 1.90925 A25 1.90048 0.00136 -0.00012 0.00124 0.00111 1.90159 A26 1.93645 -0.00192 -0.00047 -0.00575 -0.00622 1.93023 A27 1.93716 -0.00089 -0.00007 0.00214 0.00201 1.93917 A28 1.90499 0.00360 0.00078 0.01153 0.01229 1.91728 A29 1.89516 -0.00116 -0.00038 -0.00522 -0.00559 1.88957 A30 1.91624 -0.00129 -0.00006 0.00127 0.00115 1.91739 A31 1.91216 0.00076 -0.00004 -0.00397 -0.00402 1.90814 A32 1.89758 -0.00102 -0.00023 -0.00594 -0.00615 1.89143 A33 1.91943 0.00003 -0.00024 0.00222 0.00198 1.92141 A34 1.93002 0.00008 0.00028 -0.00215 -0.00187 1.92814 A35 1.92806 -0.00009 -0.00008 0.00031 0.00023 1.92829 A36 1.89891 -0.00004 0.00008 -0.00081 -0.00072 1.89819 A37 1.89380 0.00003 -0.00015 0.00142 0.00127 1.89507 A38 1.89286 -0.00001 0.00010 -0.00099 -0.00089 1.89197 A39 1.98249 -0.00135 -0.00011 -0.00186 -0.00200 1.98049 A40 2.15088 -0.00116 -0.00030 -0.00007 -0.00041 2.15047 A41 2.14976 0.00252 0.00041 0.00210 0.00247 2.15223 A42 1.92606 0.00014 0.00007 -0.00054 -0.00048 1.92558 A43 2.11052 -0.00013 0.00011 -0.00129 -0.00117 2.10935 A44 2.24629 -0.00001 -0.00019 0.00181 0.00162 2.24792 A45 1.99232 -0.00072 -0.00014 -0.00046 -0.00061 1.99171 A46 2.08225 0.00060 0.00007 0.00076 0.00084 2.08309 A47 2.20856 0.00012 0.00007 -0.00030 -0.00022 2.20834 A48 2.11630 -0.00020 0.00009 -0.00125 -0.00116 2.11514 A49 2.08853 0.00037 0.00005 0.00038 0.00043 2.08896 A50 2.07836 -0.00017 -0.00014 0.00087 0.00073 2.07909 A51 2.10676 0.00009 0.00008 -0.00053 -0.00045 2.10632 A52 2.09746 -0.00004 -0.00019 0.00157 0.00138 2.09884 A53 2.07878 -0.00005 0.00010 -0.00101 -0.00091 2.07787 A54 2.08902 0.00003 0.00016 -0.00132 -0.00117 2.08785 A55 2.10246 -0.00002 0.00018 -0.00166 -0.00147 2.10099 A56 2.09167 -0.00001 -0.00034 0.00298 0.00264 2.09431 A57 2.09217 0.00010 0.00012 -0.00080 -0.00068 2.09148 A58 2.09451 -0.00008 0.00021 -0.00202 -0.00181 2.09271 A59 2.09650 -0.00002 -0.00033 0.00282 0.00249 2.09899 A60 2.08896 -0.00000 0.00025 -0.00219 -0.00194 2.08701 A61 2.09191 0.00000 -0.00033 0.00293 0.00260 2.09451 A62 2.10232 -0.00000 0.00008 -0.00074 -0.00066 2.10166 A63 2.10671 0.00008 -0.00002 0.00037 0.00035 2.10707 A64 2.08142 0.00013 -0.00019 0.00217 0.00198 2.08340 A65 2.09503 -0.00021 0.00021 -0.00255 -0.00234 2.09268 A66 2.10036 -0.00005 -0.00019 0.00174 0.00153 2.10188 A67 2.13664 -0.00039 0.00003 -0.00105 -0.00103 2.13561 A68 2.04542 0.00045 0.00015 -0.00034 -0.00020 2.04521 A69 2.09488 -0.00028 -0.00001 -0.00069 -0.00070 2.09417 A70 2.08630 0.00010 -0.00014 0.00149 0.00135 2.08765 A71 2.10198 0.00018 0.00015 -0.00079 -0.00064 2.10134 A72 2.07242 -0.00019 0.00015 -0.00178 -0.00162 2.07079 A73 2.07715 -0.00002 -0.00003 0.00019 0.00016 2.07731 A74 2.13361 0.00021 -0.00012 0.00159 0.00146 2.13508 A75 2.06476 -0.00011 0.00011 -0.00111 -0.00100 2.06376 A76 2.09789 0.00016 -0.00023 0.00243 0.00220 2.10009 A77 2.12053 -0.00005 0.00011 -0.00131 -0.00120 2.11933 A78 2.08197 -0.00011 -0.00002 -0.00001 -0.00003 2.08194 A79 2.12030 0.00001 0.00014 -0.00129 -0.00115 2.11915 A80 2.08091 0.00010 -0.00012 0.00130 0.00118 2.08209 A81 2.08375 -0.00025 0.00012 -0.00158 -0.00147 2.08228 A82 2.05364 0.00041 -0.00001 0.00106 0.00105 2.05469 A83 2.14573 -0.00016 -0.00011 0.00057 0.00046 2.14619 A84 3.14433 -0.00030 -0.00036 -0.00684 -0.00720 3.13713 A85 3.13831 0.00030 0.00050 0.00548 0.00598 3.14429 D1 -0.00340 0.00024 0.00020 0.00791 0.00811 0.00471 D2 -3.13289 -0.00027 -0.00061 -0.00636 -0.00695 -3.13984 D3 0.00993 -0.00017 -0.00012 -0.00568 -0.00580 0.00412 D4 -3.10699 -0.00007 0.00018 -0.00494 -0.00476 -3.11175 D5 1.23431 0.00023 -0.00350 0.04048 0.03699 1.27130 D6 -0.87235 -0.00058 -0.00439 0.03754 0.03315 -0.83920 D7 -2.98302 0.00085 -0.00383 0.04039 0.03655 -2.94647 D8 0.01046 -0.00000 0.00015 -0.00191 -0.00177 0.00869 D9 3.04868 0.00009 -0.00005 0.00367 0.00363 3.05232 D10 -0.01185 -0.00006 -0.00026 0.00163 0.00137 -0.01048 D11 3.13639 0.00005 -0.00054 0.00658 0.00604 -3.14075 D12 -3.03848 -0.00017 0.00002 -0.00512 -0.00509 -3.04357 D13 0.10976 -0.00006 -0.00027 -0.00016 -0.00042 0.10933 D14 -1.58122 0.00025 -0.00047 0.00949 0.00902 -1.57220 D15 2.56329 -0.00024 -0.00058 0.00637 0.00580 2.56909 D16 0.51280 0.00008 -0.00072 0.00925 0.00853 0.52134 D17 1.43434 0.00044 -0.00072 0.01662 0.01590 1.45023 D18 -0.70434 -0.00005 -0.00084 0.01351 0.01268 -0.69166 D19 -2.75483 0.00026 -0.00097 0.01639 0.01541 -2.73941 D20 -0.00607 0.00006 0.00000 0.00167 0.00167 -0.00440 D21 3.12799 0.00001 -0.00002 0.00046 0.00045 3.12843 D22 -0.00071 -0.00009 -0.00015 -0.00074 -0.00089 -0.00160 D23 -3.13462 -0.00004 -0.00013 0.00049 0.00036 -3.13426 D24 0.00747 0.00008 0.00023 -0.00055 -0.00032 0.00716 D25 -3.14110 -0.00004 0.00053 -0.00576 -0.00522 3.13686 D26 -0.00420 -0.00024 -0.00023 -0.00782 -0.00804 -0.01225 D27 3.12530 0.00025 0.00058 0.00642 0.00701 3.13230 D28 0.01227 0.00010 0.00013 0.00333 0.00347 0.01573 D29 -3.13999 0.00009 -0.00004 0.00434 0.00431 -3.13568 D30 0.94125 -0.00130 -0.00466 0.00607 0.00141 0.94266 D31 3.05455 0.00114 -0.00364 0.01536 0.01172 3.06627 D32 -1.10887 -0.00049 -0.00409 0.00804 0.00394 -1.10492 D33 3.06651 -0.00116 -0.00430 0.00538 0.00108 3.06759 D34 -1.10337 0.00128 -0.00328 0.01468 0.01139 -1.09198 D35 1.01639 -0.00035 -0.00373 0.00735 0.00361 1.02001 D36 -1.11932 -0.00113 -0.00416 0.00460 0.00044 -1.11888 D37 0.99398 0.00132 -0.00314 0.01390 0.01076 1.00474 D38 3.11375 -0.00032 -0.00359 0.00657 0.00298 3.11673 D39 -1.03966 0.00047 0.00149 0.03875 0.04023 -0.99943 D40 1.07465 0.00067 0.00188 0.04929 0.05119 1.12584 D41 3.14068 0.00083 0.00183 0.04570 0.04753 -3.09497 D42 3.13172 0.00007 0.00069 0.03546 0.03614 -3.11533 D43 -1.03716 0.00026 0.00109 0.04599 0.04710 -0.99006 D44 1.02887 0.00042 0.00103 0.04241 0.04344 1.07231 D45 1.03379 -0.00028 0.00092 0.03865 0.03955 1.07335 D46 -3.13508 -0.00009 0.00132 0.04919 0.05051 -3.08457 D47 -1.06906 0.00007 0.00126 0.04560 0.04685 -1.02220 D48 -0.02876 0.00042 -0.00158 -0.02090 -0.02247 -0.05124 D49 -3.12700 0.00021 -0.00132 -0.03049 -0.03180 3.12438 D50 2.04915 -0.00037 -0.00171 -0.02241 -0.02413 2.02502 D51 -1.04909 -0.00058 -0.00145 -0.03200 -0.03346 -1.08255 D52 -2.13010 -0.00094 -0.00168 -0.02729 -0.02897 -2.15907 D53 1.05485 -0.00114 -0.00142 -0.03688 -0.03830 1.01654 D54 0.99902 0.00151 -0.00007 0.01206 0.01198 1.01100 D55 3.09660 0.00153 0.00006 0.01111 0.01116 3.10776 D56 -1.09096 0.00152 0.00032 0.00868 0.00899 -1.08197 D57 -1.10865 -0.00156 -0.00096 -0.00459 -0.00555 -1.11420 D58 0.98893 -0.00154 -0.00083 -0.00554 -0.00637 0.98256 D59 3.08455 -0.00156 -0.00057 -0.00797 -0.00854 3.07601 D60 3.09177 0.00001 -0.00062 0.00434 0.00372 3.09549 D61 -1.09384 0.00003 -0.00049 0.00339 0.00290 -1.09094 D62 1.00179 0.00001 -0.00023 0.00096 0.00073 1.00252 D63 2.36182 -0.00007 -0.00176 0.00366 0.00188 2.36370 D64 -0.76652 -0.00061 -0.00265 -0.01194 -0.01461 -0.78113 D65 -1.79438 0.00031 -0.00139 0.01448 0.01311 -1.78127 D66 1.36047 -0.00022 -0.00228 -0.00112 -0.00339 1.35708 D67 0.29730 -0.00015 -0.00161 0.00678 0.00518 0.30248 D68 -2.83103 -0.00068 -0.00250 -0.00882 -0.01132 -2.84235 D69 -0.01456 0.00009 0.00002 0.00268 0.00270 -0.01186 D70 3.13860 0.00010 0.00021 0.00157 0.00178 3.14038 D71 3.09991 -0.00002 -0.00030 0.00180 0.00149 3.10140 D72 -0.03011 -0.00002 -0.00012 0.00069 0.00057 -0.02954 D73 2.85005 -0.00003 -0.00010 -0.00049 -0.00059 2.84946 D74 -0.28946 -0.00004 -0.00022 0.00015 -0.00007 -0.28953 D75 -0.30365 -0.00004 -0.00030 0.00066 0.00036 -0.30329 D76 2.84003 -0.00005 -0.00042 0.00130 0.00089 2.84091 D77 3.13100 0.00002 -0.00018 0.00222 0.00203 3.13303 D78 -0.03131 0.00002 -0.00043 0.00423 0.00380 -0.02751 D79 -0.01267 0.00004 -0.00006 0.00158 0.00152 -0.01116 D80 3.10820 0.00003 -0.00031 0.00359 0.00328 3.11149 D81 -3.13457 -0.00002 0.00020 -0.00225 -0.00205 -3.13662 D82 -0.00062 -0.00005 0.00029 -0.00392 -0.00363 -0.00425 D83 0.00907 -0.00003 0.00008 -0.00162 -0.00154 0.00753 D84 -3.14017 -0.00007 0.00017 -0.00329 -0.00312 3.13990 D85 0.00730 -0.00001 -0.00002 -0.00005 -0.00007 0.00723 D86 3.13863 -0.00002 -0.00010 0.00043 0.00033 3.13896 D87 -3.11379 -0.00000 0.00022 -0.00207 -0.00184 -3.11564 D88 0.01754 -0.00001 0.00015 -0.00159 -0.00145 0.01609 D89 3.14006 -0.00003 0.00009 -0.00153 -0.00144 3.13862 D90 0.00178 -0.00002 0.00010 -0.00148 -0.00138 0.00040 D91 0.00867 -0.00002 0.00016 -0.00197 -0.00182 0.00685 D92 -3.12961 -0.00001 0.00017 -0.00192 -0.00175 -3.13137 D93 3.13957 0.00003 -0.00007 0.00149 0.00142 3.14100 D94 0.00153 0.00003 -0.00018 0.00244 0.00226 0.00379 D95 -0.00534 0.00003 -0.00008 0.00144 0.00136 -0.00398 D96 3.13980 0.00002 -0.00019 0.00239 0.00220 -3.14118 D97 -0.00016 0.00000 -0.00001 0.00012 0.00011 -0.00005 D98 -3.13406 0.00003 -0.00010 0.00178 0.00168 -3.13238 D99 3.13786 0.00000 0.00010 -0.00083 -0.00073 3.13713 D100 0.00397 0.00004 0.00001 0.00083 0.00085 0.00481 D101 -3.10111 0.00001 0.00024 -0.00314 -0.00291 -3.10401 D102 0.03225 -0.00007 -0.00027 -0.00105 -0.00132 0.03093 D103 -0.00066 0.00019 -0.00001 0.00594 0.00593 0.00527 D104 3.13270 0.00010 -0.00052 0.00803 0.00751 3.14022 D105 -0.03036 -0.00019 -0.00036 -0.00036 -0.00072 -0.03108 D106 3.09822 0.00004 -0.00024 0.00431 0.00406 3.10228 D107 -3.12989 -0.00038 -0.00010 -0.00971 -0.00980 -3.13969 D108 -0.00131 -0.00015 0.00002 -0.00504 -0.00502 -0.00633 D109 3.14049 -0.00008 0.00007 -0.00289 -0.00282 3.13767 D110 0.00223 -0.00010 0.00000 -0.00298 -0.00298 -0.00076 D111 0.00721 0.00001 0.00059 -0.00501 -0.00443 0.00278 D112 -3.13106 -0.00001 0.00052 -0.00510 -0.00459 -3.13564 D113 -3.14004 -0.00006 -0.00008 -0.00133 -0.00141 -3.14145 D114 0.00014 0.00002 -0.00013 0.00147 0.00134 0.00148 D115 -0.00178 -0.00004 -0.00001 -0.00125 -0.00125 -0.00304 D116 3.13839 0.00004 -0.00005 0.00155 0.00150 3.13989 D117 -0.00018 0.00008 0.00002 0.00225 0.00227 0.00209 D118 3.14083 0.00012 0.00006 0.00302 0.00308 -3.13928 D119 -3.14033 0.00000 0.00006 -0.00059 -0.00052 -3.14085 D120 0.00068 0.00004 0.00010 0.00018 0.00029 0.00096 D121 3.13053 0.00024 0.00009 0.00552 0.00561 3.13614 D122 0.00174 0.00001 -0.00002 0.00094 0.00092 0.00266 D123 -0.01049 0.00020 0.00005 0.00476 0.00482 -0.00567 D124 -3.13928 -0.00002 -0.00006 0.00019 0.00013 -3.13915 Item Value Threshold Converged? Maximum Force 0.003601 0.000002 NO RMS Force 0.000662 0.000001 NO Maximum Displacement 0.262062 0.000006 NO RMS Displacement 0.066058 0.000004 NO Predicted change in Energy=-2.765652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003296 7.924646 6.653414 2 9 0 -2.042348 10.771853 2.883266 3 9 0 2.402281 9.614303 -0.010439 4 8 0 1.071212 8.342047 4.421885 5 7 0 1.134331 11.084407 5.108135 6 7 0 2.168462 10.775110 5.919130 7 7 0 2.764334 12.398992 4.465614 8 7 0 -0.521761 7.350544 6.467974 9 7 0 3.787941 4.380696 12.000278 10 6 0 3.119318 11.590330 5.497830 11 6 0 1.508674 12.045581 4.245962 12 6 0 -0.097646 10.334924 5.159429 13 6 0 -0.064536 9.131327 4.174823 14 6 0 -1.370071 8.286884 4.342924 15 6 0 -1.361623 7.066806 3.414952 16 6 0 -1.509059 7.840841 5.771551 17 6 0 -2.218261 7.264599 8.027612 18 6 0 -0.896034 7.026818 7.752488 19 6 0 2.995439 4.832664 11.278265 20 6 0 0.100576 6.468613 8.672721 21 6 0 -0.121286 6.447050 10.058632 22 6 0 0.822999 5.908004 10.917587 23 6 0 2.017286 5.386146 10.396468 24 6 0 2.255353 5.409799 9.014503 25 6 0 1.301139 5.947888 8.164862 26 6 0 0.051844 9.659044 2.753442 27 6 0 1.181755 9.376865 1.985241 28 6 0 1.298623 9.900110 0.705327 29 6 0 0.320960 10.708463 0.141613 30 6 0 -0.813219 10.993708 0.895897 31 6 0 -0.927508 10.468514 2.174147 32 1 0 4.098960 11.606428 5.956600 33 1 0 0.842056 12.453461 3.499802 34 1 0 0.892473 7.870724 5.260295 35 1 0 -2.223762 8.923202 4.096120 36 1 0 -2.766558 7.068404 8.938542 37 1 0 -1.030652 6.870035 10.473518 38 1 0 0.647440 5.896108 11.988356 39 1 0 3.180077 5.004799 8.616034 40 1 0 1.476059 5.961079 7.094472 41 1 0 1.966473 8.753935 2.396354 42 1 0 0.446632 11.101443 -0.861635 43 1 0 -1.609908 11.617921 0.505281 44 1 0 -0.931772 10.999302 4.933787 45 1 0 -0.206436 9.974718 6.183203 46 1 0 -0.486561 6.445729 3.619684 47 1 0 -2.261877 6.466012 3.565285 48 1 0 -1.327881 7.382139 2.368729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821206 0.000000 3 F 8.745407 5.428460 0.000000 4 O 4.664286 4.238580 4.799570 0.000000 5 N 5.430647 3.890889 5.474368 2.827625 0.000000 6 N 5.950748 5.191088 6.046646 3.060310 1.350113 7 N 7.620486 5.315600 5.283997 4.396292 2.190406 8 N 2.553821 5.183403 7.459521 2.776170 4.305058 9 N 9.341811 12.568177 13.174522 8.972456 9.974117 10 C 7.229040 5.843684 5.895749 3.987950 2.085185 11 C 6.567785 4.011119 4.982629 3.733428 1.344370 12 C 4.060078 3.025506 5.787613 2.425234 1.442956 13 C 4.029368 2.875967 4.882097 1.404965 2.474444 14 C 2.852544 2.959330 5.911383 2.443182 3.831933 15 C 3.730767 3.804400 5.691223 2.925549 5.023720 16 C 1.737081 4.149388 7.202441 2.954760 4.236549 17 C 1.714748 6.228649 9.564559 4.998279 5.861241 18 C 2.540593 6.248892 8.822528 4.085682 5.251572 19 C 8.181346 11.451169 12.273986 7.939040 8.978781 20 C 3.978902 7.525144 9.517903 4.745682 5.922877 21 C 4.699445 8.595364 10.852930 6.065146 6.898484 22 C 6.073759 9.819244 11.646997 6.941204 7.787284 23 C 6.757269 10.096270 11.239628 6.732611 7.824081 24 C 6.289085 9.209447 9.957360 5.576056 6.979797 25 C 4.971942 7.895873 9.027218 4.449129 5.979568 26 C 5.248981 2.375045 3.628442 2.357392 2.957705 27 C 6.435483 3.625918 2.351340 2.649585 3.559552 28 C 7.601889 4.082333 1.346131 4.036345 4.562266 29 C 7.823291 3.620208 2.356312 4.948084 5.046707 30 C 6.882193 2.347257 3.614366 4.797393 4.641565 31 C 5.553737 1.355630 4.073032 3.683622 3.638515 32 H 8.030137 6.917915 6.515584 4.709436 3.127527 33 H 6.726230 3.395248 4.776705 4.219773 2.132246 34 H 4.137718 4.762352 5.753280 0.978277 3.226361 35 H 2.853864 2.218431 6.224285 3.361654 4.119680 36 H 2.451735 7.134871 10.643437 6.062246 6.783599 37 H 4.426819 8.594163 11.367911 6.573197 7.157892 38 H 6.775282 10.672887 12.683671 7.963271 8.630929 39 H 7.114175 9.664226 9.811653 5.759811 7.311091 40 H 4.910677 7.297739 8.042617 3.602170 5.505524 41 H 6.596127 4.514391 2.592839 2.252536 3.671147 42 H 8.858330 4.508651 2.600131 5.993325 6.009274 43 H 7.306255 2.560791 4.514212 5.767109 5.385327 44 H 4.086788 2.343021 6.122050 3.366748 2.075192 45 H 3.499474 3.859479 6.730268 2.720338 2.045687 46 H 4.210068 4.655979 5.618102 2.581900 5.134210 47 H 3.494833 4.365044 6.667227 3.919535 5.936681 48 H 4.632479 3.502196 4.955513 3.300382 5.222415 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.389326 6.347810 0.000000 9 N 8.971711 11.050430 7.615768 0.000000 10 C 1.321441 1.358461 5.672250 9.731789 0.000000 11 C 2.202023 1.322811 5.577039 11.138893 2.090120 12 C 2.430258 3.596205 3.286135 9.866501 3.469787 13 C 3.275807 4.331824 2.939180 9.932161 4.234852 14 C 4.604010 5.832478 2.472286 10.024892 5.692204 15 C 5.699467 6.823461 3.179122 10.365375 6.699215 16 C 4.707002 6.383110 1.303899 8.878505 5.962841 17 C 6.001060 7.992251 2.306073 7.757154 7.321305 18 C 5.177068 7.284373 1.376538 6.854582 6.483223 19 C 8.044680 10.184053 6.469105 1.163460 8.893527 20 C 5.514012 7.743691 2.454794 5.387828 6.739787 21 C 6.411750 8.662233 3.724179 4.829272 7.599722 22 C 7.105178 9.355729 4.867069 3.506533 8.181423 23 C 7.007877 9.214831 5.073331 2.591979 7.981418 24 C 6.194792 8.354655 4.238356 3.510375 7.163267 25 C 5.394223 7.579058 2.858293 4.832255 6.500461 26 C 3.968281 4.218585 4.410889 11.283765 4.546530 27 C 4.290007 4.217826 5.206039 11.491513 4.581687 28 C 5.357797 4.746839 6.559130 12.815482 5.398135 29 C 6.066087 5.246423 7.211702 13.881230 6.107173 30 C 5.845603 5.245626 6.663755 13.718961 6.082647 31 C 4.868669 4.754711 5.321966 12.483984 5.355572 32 H 2.102217 2.152306 6.302786 9.425178 1.081862 33 H 3.229453 2.151956 6.058862 12.087427 3.150085 34 H 3.240011 4.963930 1.931096 8.123509 4.341744 35 H 5.103387 6.090874 3.315984 10.920194 6.134074 36 H 6.871021 8.888927 3.349988 7.717478 8.181067 37 H 6.799000 9.003677 4.066233 5.634416 8.016291 38 H 7.934335 10.166631 5.827266 3.487028 8.981163 39 H 6.449275 8.489577 4.880603 3.494583 7.286708 40 H 5.003573 7.072289 2.512846 5.648836 6.077667 41 H 4.066436 4.266716 4.973822 10.708797 4.358136 42 H 7.003568 5.952727 8.290367 14.891662 6.915566 43 H 6.655537 5.952168 7.412711 14.616742 6.876909 44 H 3.260769 3.979890 3.979355 10.771115 4.132649 45 H 2.520020 4.201511 2.658347 9.004804 3.760397 46 H 5.574957 6.835588 2.988760 9.631723 6.557189 47 H 6.613382 7.827748 3.498000 10.587633 7.677932 48 H 6.028434 6.805290 4.177874 11.311367 6.875880 11 12 13 14 15 11 C 0.000000 12 C 2.518140 0.000000 13 C 3.312540 1.555375 0.000000 14 C 4.735438 2.545626 1.563894 0.000000 15 C 5.806667 3.914260 2.553837 1.532903 0.000000 16 C 5.395736 2.930397 2.510287 1.503079 2.484839 17 C 7.144837 4.706419 4.792409 3.916813 4.695698 18 C 6.577714 4.278428 4.233206 3.665734 4.362635 19 C 10.182824 8.791029 8.848776 8.893158 9.263210 20 C 7.258202 5.227894 5.229569 4.920981 5.489990 21 C 8.233314 6.254464 6.467440 6.133007 6.786826 22 C 9.091236 7.321311 7.526114 7.327675 7.899678 23 C 9.079398 7.509322 7.554418 7.518900 7.936196 24 C 8.205492 6.682444 6.531015 6.576090 6.868999 25 C 7.251393 5.498665 5.283916 5.216654 5.559129 26 C 3.169468 2.503584 1.520643 2.535965 3.025753 27 C 3.512802 3.553901 2.531364 3.641229 3.721454 28 C 4.145270 4.688033 3.806131 4.791298 4.737784 29 C 4.477079 5.049083 4.347730 5.135625 5.177596 30 C 4.209580 4.373071 3.844522 4.418029 4.697547 31 C 3.565746 3.101359 2.556462 3.107888 3.646871 32 H 3.135078 4.456871 5.160964 6.598001 7.542288 33 H 1.080510 2.850544 3.509151 4.792153 5.820606 34 H 4.340277 2.657592 1.919176 2.476664 3.022006 35 H 4.868550 2.764770 2.170660 1.092978 2.157193 36 H 8.066610 5.663474 5.852315 4.955257 5.699463 37 H 8.486277 6.412137 6.761685 6.301337 7.069060 38 H 9.924837 8.178783 8.486745 8.260677 8.883136 39 H 8.453622 7.148553 6.876053 7.052332 7.206258 40 H 6.718350 5.035023 4.576926 4.591387 4.776393 41 H 3.803362 3.794034 2.725871 3.890989 3.867838 42 H 5.301592 6.094013 5.432178 6.189473 6.151201 43 H 4.888879 5.059062 4.694344 5.087321 5.407447 44 H 2.742914 1.089990 2.194870 2.810416 4.237470 45 H 3.314057 1.090733 2.182896 2.754897 4.177753 46 H 5.977586 4.200942 2.774657 2.166453 1.092421 47 H 6.768453 4.711016 3.507670 2.171546 1.092708 48 H 5.772152 4.245047 2.813836 2.172047 1.093232 16 17 18 19 20 16 C 0.000000 17 C 2.434098 0.000000 18 C 2.227677 1.371320 0.000000 19 C 7.724217 6.607853 5.691131 0.000000 20 C 3.590365 2.535107 1.466851 4.224384 0.000000 21 C 4.716740 3.031622 2.500933 3.715874 1.403723 22 C 5.971268 4.409259 3.771560 2.450702 2.423964 23 C 6.312725 5.203837 4.262612 1.428528 2.795857 24 C 5.531501 4.942414 3.760142 2.450598 2.425070 25 C 4.148304 3.760152 2.482279 3.715865 1.403718 26 C 3.853734 6.221223 5.728661 10.228944 6.724514 27 C 4.892443 7.247898 6.565141 10.502357 7.372196 28 C 6.147381 8.539922 7.920531 11.846739 8.757275 29 C 6.577874 8.972003 8.541722 12.872563 9.529150 30 C 5.847800 8.169563 7.921864 12.659301 9.043810 31 C 4.492681 6.796629 6.554705 11.403389 7.699846 32 H 6.757496 7.940267 7.010564 8.684570 7.054185 33 H 5.653747 7.535974 7.110187 11.100365 7.945269 34 H 2.455531 4.207386 3.181503 7.061744 3.773283 35 H 2.118814 4.267039 4.327604 9.775262 5.689712 36 H 3.493965 1.081163 2.215246 6.608589 2.941236 37 H 4.824918 2.747463 2.728866 4.583439 2.164183 38 H 6.861570 5.076662 4.647945 2.673619 3.408850 39 H 6.174319 5.881750 4.631301 2.674171 3.410174 40 H 3.767566 4.027147 2.682463 4.591945 2.154162 41 H 4.930012 7.172251 6.313878 9.763374 6.935204 42 H 7.645613 10.041999 9.623327 13.898603 10.605980 43 H 6.481520 8.712461 8.608708 13.539059 9.805519 44 H 3.318280 5.017451 4.871035 9.680021 5.964270 45 H 2.533715 3.846300 3.410031 7.915325 4.311001 46 H 2.760865 4.806159 4.193496 8.566222 5.087085 47 H 2.706382 4.533433 4.439899 9.476142 5.627353 48 H 3.438376 5.729708 5.412726 10.225984 6.528042 21 22 23 24 25 21 C 0.000000 22 C 1.385658 0.000000 23 C 2.411046 1.403645 0.000000 24 C 2.795445 2.433428 1.402521 0.000000 25 C 2.420500 2.794226 2.410080 1.386345 0.000000 26 C 7.982023 9.017663 8.974211 7.881143 6.679588 27 C 8.686851 9.588978 9.347336 8.142527 7.068229 28 C 10.070953 10.975126 10.714969 9.493189 8.441845 29 C 10.802894 11.807543 11.677613 10.514081 9.380638 30 C 10.252151 11.356754 11.389353 10.320268 9.097729 31 C 8.887479 10.015502 10.104892 9.083593 7.828895 32 H 7.826643 8.235007 7.920714 7.151774 6.687549 33 H 8.945573 9.892771 9.944452 9.056628 8.018481 34 H 5.106721 5.988493 5.815376 4.691233 3.507252 35 H 6.789940 8.056462 8.378045 7.523095 6.150779 36 H 2.939072 4.260055 5.276429 5.289265 4.289556 37 H 1.085354 2.135117 3.390839 3.880573 3.408445 38 H 2.149025 1.085131 2.161167 3.415506 3.879317 39 H 3.880744 3.415953 2.160429 1.085318 2.150205 40 H 3.402047 3.878854 3.395092 2.144231 1.084669 41 H 8.269883 9.056393 8.680231 7.420686 6.449206 42 H 11.884365 12.878801 12.723068 11.541420 10.429140 43 H 10.964508 12.121811 12.240390 11.219977 9.964570 44 H 6.902458 8.050242 8.369309 7.619222 6.398634 45 H 5.241245 6.325527 6.614494 5.908904 4.734460 46 H 6.449301 7.433941 7.301833 6.139651 4.909416 47 H 6.837108 7.992758 8.132799 7.156461 5.841203 48 H 7.839954 8.937691 8.922932 7.803589 6.524108 26 27 28 29 30 26 C 0.000000 27 C 1.395155 0.000000 28 C 2.409844 1.387669 0.000000 29 C 2.827606 2.431684 1.388176 0.000000 30 C 2.445432 2.789404 2.385823 1.391643 0.000000 31 C 1.396408 2.382514 2.726935 2.397382 1.386656 32 H 5.516491 5.408578 6.191064 6.992403 7.079240 33 H 2.998376 3.445973 3.812761 3.820209 3.413376 34 H 3.192031 3.616369 5.003110 5.880502 5.631198 35 H 2.742742 4.032266 4.985883 5.030000 4.064241 36 H 7.273944 8.322653 9.608854 10.008434 9.160113 37 H 8.279490 9.123037 10.489254 11.104443 10.429899 38 H 9.989898 10.604880 11.990113 12.791039 12.294783 39 H 8.112819 8.189974 9.491219 10.607646 10.555281 40 H 5.877744 6.152922 7.507904 8.497892 8.306051 41 H 2.147682 1.082977 2.149259 3.407602 3.872292 42 H 3.912180 3.408706 2.150455 1.084773 2.165121 43 H 3.413626 3.873757 3.383850 2.165091 1.084867 44 H 2.741842 3.974069 4.905381 4.961740 4.039634 45 H 3.453928 4.461770 5.681364 6.108792 5.418684 46 H 3.371298 3.747832 4.859333 5.560573 5.311294 47 H 4.025897 4.777888 5.713979 6.032493 5.451997 48 H 2.689970 3.228664 4.000701 4.329337 3.934151 31 32 33 34 35 31 C 0.000000 32 H 6.392744 0.000000 33 H 2.971319 4.166622 0.000000 34 H 4.425512 4.972111 4.909518 0.000000 35 H 2.786080 7.116031 4.713551 3.489117 0.000000 36 H 7.791013 8.753340 8.461727 5.249926 5.213823 37 H 9.046505 8.315582 9.127673 5.646015 6.805160 38 H 10.941026 8.994600 10.728109 7.016121 8.927176 39 H 9.392675 7.176242 9.334064 4.970678 8.061326 40 H 7.092511 6.328059 7.448130 2.711369 5.608294 41 H 3.371096 5.035829 4.020996 3.183661 4.525033 42 H 3.391877 7.751312 4.583279 6.936450 6.037804 43 H 2.138205 7.893553 3.959470 6.550844 4.531275 44 H 2.810226 5.169430 2.705062 3.636273 2.584785 45 H 4.103208 4.609800 3.800546 2.546792 3.087264 46 H 4.297303 7.288415 6.154060 2.573704 3.063125 47 H 4.442502 8.520711 6.744497 3.846583 2.514164 48 H 3.118312 7.756806 5.630831 3.678293 2.482208 36 37 38 39 40 36 H 0.000000 37 H 2.325698 0.000000 38 H 4.725572 2.461557 0.000000 39 H 6.302772 4.965843 4.310595 0.000000 40 H 4.756738 4.304388 4.963963 2.476550 0.000000 41 H 8.248807 8.818868 10.095223 7.362966 5.487519 42 H 11.073999 12.189047 13.865716 11.595990 9.527995 43 H 9.651727 11.056388 13.026733 11.509199 9.216317 44 H 5.903935 6.910083 8.848923 8.148638 5.987478 45 H 4.753185 5.359589 7.145905 6.487467 4.446403 46 H 5.820340 6.888477 8.463020 6.362706 4.020064 47 H 5.430420 7.028715 8.929560 7.567039 5.165490 48 H 6.732804 8.126389 9.932140 8.062397 5.675750 41 42 43 44 45 41 H 0.000000 42 H 4.293623 0.000000 43 H 4.956720 2.522809 0.000000 44 H 4.458707 5.957965 4.522635 0.000000 45 H 4.533439 7.164199 6.075249 1.771137 0.000000 46 H 3.583536 6.529069 6.141090 4.760263 4.370797 47 H 4.947720 6.958509 6.027508 4.918607 4.836253 48 H 3.568663 5.236160 4.636144 4.451998 4.746505 46 47 48 46 H 0.000000 47 H 1.776265 0.000000 48 H 1.774703 1.772959 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2355624 0.0739717 0.0657649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2319291870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1775643868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.006210 0.006421 -0.005904 Rot= 1.000000 -0.000050 0.000355 -0.000063 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1278 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3097 1481. Error on total polarization charges = 0.00889 SCF Done: E(RAPFD) = -1794.25957239 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000174432 0.000633697 -0.000235290 2 9 -0.000180716 0.001060790 0.000116011 3 9 -0.000608834 0.000124375 0.000289819 4 8 -0.001408322 -0.001284448 0.002030482 5 7 0.001426104 -0.000398053 0.001208828 6 7 -0.000486849 -0.001689467 0.001246795 7 7 -0.000645400 0.000767600 -0.000856344 8 7 0.000284257 -0.000006638 -0.001456030 9 7 -0.000316915 0.000271961 -0.000520120 10 6 -0.002997779 0.000179476 -0.001496882 11 6 0.001925818 0.000832778 0.000387443 12 6 0.001447594 0.000108397 -0.000327347 13 6 -0.001040315 0.000235785 0.000143826 14 6 0.000276301 -0.000027962 0.000549361 15 6 0.000154081 0.000077847 0.000189811 16 6 0.000015210 -0.000785699 0.000153686 17 6 -0.000085399 -0.000128908 -0.000231538 18 6 0.000724264 -0.000143978 -0.000259246 19 6 0.000546477 -0.000505810 0.001051833 20 6 0.000357476 -0.000101740 0.000071764 21 6 0.000348787 -0.000230509 -0.000748269 22 6 0.000483070 -0.000168930 -0.000636425 23 6 -0.000009546 0.000080713 -0.000092641 24 6 -0.000629283 0.000178701 0.000596932 25 6 -0.000690792 0.000241834 0.000240272 26 6 -0.000236720 -0.001006995 -0.000422680 27 6 -0.000066375 0.000058058 0.000335256 28 6 0.000403442 0.000054667 -0.000140004 29 6 0.000274743 -0.000164491 -0.000087424 30 6 -0.000010666 -0.000084000 0.000192633 31 6 0.000124178 -0.000032606 -0.000146169 32 1 -0.000320856 -0.000057284 -0.000143218 33 1 0.000282371 0.000129091 -0.000321021 34 1 0.000620178 0.001477208 -0.000194122 35 1 0.000193637 -0.000172226 0.000146627 36 1 0.000085607 -0.000028668 -0.000124564 37 1 -0.000113882 0.000139079 -0.000103146 38 1 0.000286243 -0.000111901 0.000019723 39 1 0.000003690 0.000025631 0.000259519 40 1 -0.000179605 0.000158290 0.000006347 41 1 0.000057254 0.000043985 0.000066587 42 1 0.000081241 -0.000046117 0.000089026 43 1 -0.000080497 -0.000004587 0.000059898 44 1 -0.000357089 0.000396370 -0.000679961 45 1 0.000338787 0.000050724 -0.000031823 46 1 -0.000156781 -0.000037321 -0.000211824 47 1 -0.000155945 -0.000189052 -0.000023518 48 1 0.000212189 0.000080334 0.000037127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997779 RMS 0.000613886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941233 RMS 0.000592904 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= 1.12D-04 DEPred=-2.77D-04 R=-4.07D-01 Trust test=-4.07D-01 RLast= 1.78D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00211 0.00328 0.00357 0.00615 0.00812 Eigenvalues --- 0.01126 0.01204 0.01281 0.01482 0.01630 Eigenvalues --- 0.01694 0.01711 0.01735 0.01802 0.01827 Eigenvalues --- 0.02015 0.02059 0.02067 0.02127 0.02135 Eigenvalues --- 0.02167 0.02169 0.02173 0.02179 0.02197 Eigenvalues --- 0.02200 0.02204 0.02216 0.02226 0.02231 Eigenvalues --- 0.02242 0.02243 0.02268 0.02348 0.02400 Eigenvalues --- 0.02461 0.02515 0.02557 0.04337 0.04505 Eigenvalues --- 0.04836 0.05396 0.05555 0.05597 0.05625 Eigenvalues --- 0.05834 0.06671 0.07383 0.09382 0.12462 Eigenvalues --- 0.14703 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.16370 Eigenvalues --- 0.17501 0.17570 0.19944 0.21882 0.22041 Eigenvalues --- 0.22369 0.22725 0.23317 0.23496 0.23725 Eigenvalues --- 0.23750 0.24377 0.24622 0.24871 0.24963 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26061 0.27209 0.28673 0.29166 0.29823 Eigenvalues --- 0.30633 0.31764 0.33240 0.34254 0.34440 Eigenvalues --- 0.34449 0.34553 0.34583 0.34751 0.35279 Eigenvalues --- 0.35359 0.35361 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35862 0.35886 0.35912 0.36112 Eigenvalues --- 0.37862 0.38874 0.41000 0.41557 0.42332 Eigenvalues --- 0.42956 0.43007 0.44214 0.45342 0.45737 Eigenvalues --- 0.46555 0.46678 0.46849 0.46894 0.47504 Eigenvalues --- 0.47739 0.47878 0.48104 0.49311 0.51646 Eigenvalues --- 0.52199 0.53441 0.54274 0.55792 0.59235 Eigenvalues --- 0.62201 0.64116 1.25949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.14354420D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35048 0.34087 0.30866 Iteration 1 RMS(Cart)= 0.10226976 RMS(Int)= 0.00101833 Iteration 2 RMS(Cart)= 0.00299233 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28261 -0.00045 0.00195 -0.00420 -0.00225 3.28036 R2 3.24041 0.00039 0.00148 -0.00216 -0.00068 3.23972 R3 2.56177 0.00045 0.00197 -0.00322 -0.00125 2.56052 R4 2.54382 -0.00068 -0.00413 0.00701 0.00289 2.54670 R5 2.65500 -0.00042 -0.00371 0.00640 0.00268 2.65768 R6 1.84867 -0.00099 -0.00333 0.00575 0.00242 1.85109 R7 2.55134 -0.00154 -0.00095 0.00056 -0.00039 2.55095 R8 2.54049 0.00124 0.00302 -0.00446 -0.00143 2.53906 R9 2.72679 -0.00081 -0.00417 0.00685 0.00267 2.72947 R10 2.49716 -0.00011 -0.00035 0.00053 0.00018 2.49735 R11 2.56712 -0.00011 -0.00047 0.00072 0.00025 2.56737 R12 2.49975 -0.00243 -0.00403 0.00563 0.00160 2.50135 R13 2.46401 -0.00063 -0.00145 0.00245 0.00100 2.46501 R14 2.60128 -0.00050 -0.00081 0.00116 0.00035 2.60163 R15 2.19862 -0.00064 -0.00072 0.00110 0.00038 2.19900 R16 2.04442 -0.00035 -0.00054 0.00055 0.00001 2.04444 R17 2.04187 0.00010 0.00042 -0.00068 -0.00027 2.04160 R18 2.93923 -0.00042 -0.00060 0.00079 0.00019 2.93942 R19 2.05978 0.00066 0.00125 -0.00159 -0.00034 2.05944 R20 2.06119 -0.00008 0.00085 -0.00165 -0.00080 2.06039 R21 2.95533 -0.00095 -0.00136 0.00244 0.00108 2.95641 R22 2.87360 -0.00035 0.00006 -0.00099 -0.00093 2.87267 R23 2.89677 0.00006 -0.00009 0.00026 0.00017 2.89694 R24 2.84041 -0.00185 -0.00213 0.00275 0.00062 2.84102 R25 2.06543 -0.00028 0.00065 -0.00130 -0.00065 2.06478 R26 2.06438 -0.00015 -0.00031 0.00040 0.00008 2.06446 R27 2.06492 0.00023 0.00050 -0.00062 -0.00012 2.06480 R28 2.06591 -0.00001 -0.00003 0.00003 -0.00000 2.06591 R29 2.59142 0.00051 0.00019 -0.00015 0.00004 2.59146 R30 2.04310 -0.00014 -0.00027 0.00032 0.00004 2.04315 R31 2.77195 0.00016 -0.00002 0.00024 0.00023 2.77217 R32 2.69953 0.00058 0.00126 -0.00172 -0.00046 2.69907 R33 2.65265 -0.00066 -0.00140 0.00194 0.00054 2.65319 R34 2.65264 -0.00097 -0.00161 0.00208 0.00048 2.65312 R35 2.61851 0.00035 0.00001 0.00027 0.00028 2.61879 R36 2.05102 0.00011 0.00049 -0.00077 -0.00028 2.05074 R37 2.65251 -0.00086 -0.00119 0.00137 0.00019 2.65269 R38 2.05060 -0.00003 0.00017 -0.00035 -0.00018 2.05042 R39 2.65038 -0.00055 -0.00103 0.00136 0.00033 2.65071 R40 2.61981 0.00041 0.00015 0.00008 0.00023 2.62004 R41 2.05095 -0.00010 0.00004 -0.00020 -0.00016 2.05080 R42 2.04973 -0.00003 0.00011 -0.00025 -0.00014 2.04959 R43 2.63646 -0.00035 -0.00046 0.00041 -0.00005 2.63641 R44 2.63883 0.00054 0.00001 0.00029 0.00030 2.63913 R45 2.62231 -0.00026 0.00031 -0.00079 -0.00049 2.62183 R46 2.04653 0.00004 -0.00002 0.00011 0.00009 2.04661 R47 2.62327 -0.00035 0.00021 -0.00064 -0.00043 2.62285 R48 2.62982 0.00015 0.00003 0.00010 0.00014 2.62996 R49 2.04992 -0.00009 -0.00007 0.00003 -0.00004 2.04988 R50 2.62040 -0.00016 -0.00037 0.00055 0.00018 2.62058 R51 2.05010 0.00004 0.00015 -0.00023 -0.00008 2.05002 A1 1.56526 -0.00095 -0.00153 0.00186 0.00034 1.56560 A2 1.84800 -0.00018 0.00534 -0.00955 -0.00421 1.84379 A3 1.91319 0.00104 0.00062 0.00075 0.00137 1.91456 A4 2.11020 -0.00077 -0.00403 0.00584 0.00181 2.11200 A5 2.25479 -0.00027 0.00293 -0.00561 -0.00268 2.25211 A6 1.79088 -0.00227 -0.00286 0.00121 -0.00165 1.78924 A7 1.78767 -0.00140 -0.00125 -0.00061 -0.00186 1.78581 A8 1.96163 -0.00036 0.00026 -0.00040 -0.00013 1.96149 A9 2.00585 0.00235 0.00316 -0.00129 0.00186 2.00771 A10 2.12416 -0.00122 -0.00140 0.00021 -0.00119 2.12297 A11 2.15314 -0.00113 -0.00175 0.00107 -0.00068 2.15246 A12 1.92713 0.00028 0.00031 -0.00003 0.00028 1.92741 A13 2.14239 0.00026 0.00036 0.00018 0.00054 2.14293 A14 2.21360 -0.00053 -0.00063 -0.00023 -0.00086 2.21274 A15 1.94041 0.00078 -0.00036 0.00228 0.00192 1.94233 A16 1.90648 -0.00023 0.00294 -0.00594 -0.00299 1.90349 A17 1.86508 -0.00039 -0.00232 0.00274 0.00042 1.86550 A18 1.93576 -0.00045 -0.00272 0.00416 0.00145 1.93721 A19 1.91851 -0.00006 0.00080 -0.00159 -0.00079 1.91771 A20 1.89575 0.00035 0.00176 -0.00185 -0.00010 1.89566 A21 1.91836 -0.00042 0.00125 -0.00380 -0.00255 1.91581 A22 1.93114 -0.00115 -0.00392 0.00689 0.00298 1.93412 A23 1.87283 0.00088 -0.00054 0.00084 0.00030 1.87313 A24 1.90925 0.00151 0.00219 -0.00043 0.00177 1.91102 A25 1.90159 -0.00093 -0.00118 0.00126 0.00008 1.90167 A26 1.93023 0.00007 0.00216 -0.00485 -0.00269 1.92755 A27 1.93917 0.00066 -0.00160 0.00222 0.00064 1.93981 A28 1.91728 -0.00094 -0.00489 0.00923 0.00434 1.92162 A29 1.88957 0.00009 0.00210 -0.00393 -0.00184 1.88773 A30 1.91739 -0.00059 -0.00097 -0.00107 -0.00202 1.91537 A31 1.90814 -0.00031 0.00245 -0.00506 -0.00261 1.90554 A32 1.89143 0.00112 0.00308 -0.00160 0.00147 1.89290 A33 1.92141 0.00030 -0.00223 0.00447 0.00225 1.92366 A34 1.92814 0.00013 0.00233 -0.00357 -0.00125 1.92690 A35 1.92829 -0.00022 -0.00045 0.00016 -0.00029 1.92801 A36 1.89819 -0.00016 0.00080 -0.00153 -0.00073 1.89746 A37 1.89507 -0.00013 -0.00144 0.00196 0.00053 1.89560 A38 1.89197 0.00007 0.00098 -0.00152 -0.00054 1.89143 A39 1.98049 0.00121 0.00087 -0.00074 0.00012 1.98061 A40 2.15047 0.00173 -0.00092 0.00321 0.00228 2.15275 A41 2.15223 -0.00294 0.00003 -0.00253 -0.00252 2.14971 A42 1.92558 0.00048 0.00058 -0.00022 0.00037 1.92594 A43 2.10935 -0.00021 0.00121 -0.00250 -0.00129 2.10806 A44 2.24792 -0.00027 -0.00181 0.00275 0.00094 2.24886 A45 1.99171 -0.00038 -0.00018 -0.00057 -0.00075 1.99097 A46 2.08309 0.00031 -0.00026 0.00116 0.00091 2.08399 A47 2.20834 0.00007 0.00042 -0.00058 -0.00016 2.20818 A48 2.11514 0.00015 0.00111 -0.00183 -0.00072 2.11442 A49 2.08896 0.00023 -0.00008 0.00063 0.00055 2.08951 A50 2.07909 -0.00038 -0.00103 0.00120 0.00017 2.07925 A51 2.10632 0.00026 0.00062 -0.00070 -0.00008 2.10624 A52 2.09884 -0.00030 -0.00165 0.00234 0.00069 2.09954 A53 2.07787 0.00004 0.00098 -0.00158 -0.00060 2.07727 A54 2.08785 0.00028 0.00138 -0.00202 -0.00065 2.08720 A55 2.10099 0.00018 0.00168 -0.00249 -0.00081 2.10017 A56 2.09431 -0.00045 -0.00306 0.00452 0.00146 2.09577 A57 2.09148 0.00019 0.00091 -0.00128 -0.00036 2.09112 A58 2.09271 0.00046 0.00201 -0.00294 -0.00093 2.09178 A59 2.09899 -0.00066 -0.00293 0.00422 0.00129 2.10028 A60 2.08701 0.00045 0.00224 -0.00328 -0.00104 2.08597 A61 2.09451 -0.00047 -0.00300 0.00444 0.00144 2.09594 A62 2.10166 0.00002 0.00076 -0.00116 -0.00040 2.10126 A63 2.10707 0.00005 -0.00030 0.00062 0.00032 2.10739 A64 2.08340 -0.00026 -0.00204 0.00318 0.00113 2.08453 A65 2.09268 0.00021 0.00235 -0.00382 -0.00146 2.09122 A66 2.10188 -0.00125 -0.00177 0.00136 -0.00039 2.10149 A67 2.13561 0.00114 0.00080 -0.00021 0.00060 2.13621 A68 2.04521 0.00011 0.00074 -0.00095 -0.00020 2.04501 A69 2.09417 0.00007 0.00040 -0.00080 -0.00039 2.09378 A70 2.08765 -0.00006 -0.00145 0.00248 0.00103 2.08869 A71 2.10134 -0.00001 0.00101 -0.00165 -0.00063 2.10071 A72 2.07079 0.00005 0.00166 -0.00289 -0.00124 2.06956 A73 2.07731 -0.00011 -0.00022 0.00027 0.00004 2.07736 A74 2.13508 0.00006 -0.00144 0.00263 0.00119 2.13627 A75 2.06376 0.00001 0.00109 -0.00196 -0.00087 2.06289 A76 2.10009 -0.00009 -0.00232 0.00398 0.00166 2.10175 A77 2.11933 0.00008 0.00123 -0.00203 -0.00079 2.11854 A78 2.08194 0.00011 -0.00006 0.00026 0.00020 2.08214 A79 2.11915 0.00004 0.00129 -0.00218 -0.00089 2.11826 A80 2.08209 -0.00015 -0.00124 0.00192 0.00069 2.08278 A81 2.08228 0.00088 0.00143 -0.00154 -0.00012 2.08216 A82 2.05469 -0.00053 -0.00072 0.00073 0.00002 2.05471 A83 2.14619 -0.00035 -0.00073 0.00081 0.00007 2.14626 A84 3.13713 0.00036 0.00326 -0.00126 0.00200 3.13913 A85 3.14429 -0.00011 -0.00190 0.00349 0.00158 3.14587 D1 0.00471 -0.00013 -0.00446 0.00797 0.00351 0.00822 D2 -3.13984 -0.00028 0.00210 -0.01137 -0.00930 3.13405 D3 0.00412 0.00013 0.00330 -0.00515 -0.00186 0.00226 D4 -3.11175 0.00006 0.00382 -0.00635 -0.00254 -3.11428 D5 1.27130 -0.00018 -0.03792 0.05365 0.01573 1.28703 D6 -0.83920 -0.00106 -0.03895 0.05221 0.01326 -0.82594 D7 -2.94647 -0.00102 -0.03896 0.05355 0.01460 -2.93187 D8 0.00869 0.00008 0.00173 -0.00220 -0.00047 0.00822 D9 3.05232 0.00011 -0.00255 0.00693 0.00438 3.05669 D10 -0.01048 -0.00012 -0.00191 0.00199 0.00008 -0.01039 D11 -3.14075 -0.00013 -0.00608 0.00956 0.00349 -3.13727 D12 -3.04357 -0.00012 0.00339 -0.00900 -0.00562 -3.04919 D13 0.10933 -0.00013 -0.00078 -0.00144 -0.00222 0.10711 D14 -1.57220 -0.00011 -0.00772 0.01439 0.00667 -1.56553 D15 2.56909 0.00010 -0.00607 0.01169 0.00563 2.57472 D16 0.52134 0.00002 -0.00839 0.01547 0.00707 0.52841 D17 1.45023 -0.00001 -0.01320 0.02609 0.01288 1.46311 D18 -0.69166 0.00020 -0.01155 0.02339 0.01184 -0.67983 D19 -2.73941 0.00012 -0.01388 0.02716 0.01328 -2.72614 D20 -0.00440 -0.00004 -0.00108 0.00180 0.00072 -0.00368 D21 3.12843 0.00000 -0.00035 0.00080 0.00045 3.12888 D22 -0.00160 -0.00002 -0.00001 -0.00066 -0.00066 -0.00226 D23 -3.13426 -0.00006 -0.00075 0.00037 -0.00038 -3.13465 D24 0.00716 0.00007 0.00113 -0.00082 0.00031 0.00747 D25 3.13686 0.00009 0.00551 -0.00876 -0.00324 3.13362 D26 -0.01225 0.00010 0.00432 -0.00846 -0.00415 -0.01639 D27 3.13230 0.00024 -0.00224 0.01089 0.00863 3.14093 D28 0.01573 -0.00001 -0.00172 0.00441 0.00269 0.01843 D29 -3.13568 -0.00004 -0.00294 0.00552 0.00258 -3.13310 D30 0.94266 0.00033 -0.01942 0.02216 0.00275 0.94540 D31 3.06627 -0.00038 -0.02206 0.02801 0.00595 3.07223 D32 -1.10492 0.00006 -0.01879 0.02259 0.00380 -1.10112 D33 3.06759 0.00026 -0.01779 0.01904 0.00125 3.06884 D34 -1.09198 -0.00045 -0.02043 0.02490 0.00446 -1.08752 D35 1.02001 -0.00001 -0.01717 0.01947 0.00231 1.02232 D36 -1.11888 0.00037 -0.01683 0.01837 0.00154 -1.11733 D37 1.00474 -0.00034 -0.01947 0.02422 0.00475 1.00949 D38 3.11673 0.00009 -0.01620 0.01880 0.00260 3.11933 D39 -0.99943 -0.00079 -0.02023 -0.05775 -0.07798 -1.07741 D40 1.12584 -0.00174 -0.02577 -0.05137 -0.07715 1.04869 D41 -3.09497 -0.00087 -0.02362 -0.05037 -0.07399 3.11422 D42 -3.11533 -0.00052 -0.02072 -0.05716 -0.07788 3.08998 D43 -0.99006 -0.00147 -0.02626 -0.05077 -0.07705 -1.06710 D44 1.07231 -0.00060 -0.02411 -0.04977 -0.07388 0.99842 D45 1.07335 -0.00038 -0.02202 -0.05541 -0.07743 0.99592 D46 -3.08457 -0.00133 -0.02757 -0.04903 -0.07660 3.12202 D47 -1.02220 -0.00046 -0.02541 -0.04803 -0.07344 -1.09564 D48 -0.05124 0.00023 0.00832 0.00356 0.01188 -0.03936 D49 3.12438 0.00054 0.01542 -0.00360 0.01182 3.13620 D50 2.02502 -0.00028 0.00886 0.00019 0.00905 2.03407 D51 -1.08255 0.00003 0.01596 -0.00696 0.00899 -1.07356 D52 -2.15907 0.00104 0.01216 -0.00252 0.00963 -2.14944 D53 1.01654 0.00135 0.01926 -0.00968 0.00958 1.02612 D54 1.01100 -0.00052 -0.00807 0.01576 0.00769 1.01869 D55 3.10776 -0.00044 -0.00702 0.01445 0.00743 3.11519 D56 -1.08197 -0.00041 -0.00458 0.01035 0.00577 -1.07621 D57 -1.11420 0.00063 -0.00022 0.00338 0.00316 -1.11104 D58 0.98256 0.00071 0.00083 0.00207 0.00290 0.98545 D59 3.07601 0.00074 0.00327 -0.00204 0.00123 3.07725 D60 3.09549 -0.00020 -0.00488 0.00902 0.00414 3.09963 D61 -1.09094 -0.00011 -0.00384 0.00772 0.00388 -1.08706 D62 1.00252 -0.00008 -0.00140 0.00361 0.00221 1.00473 D63 2.36370 -0.00008 -0.00822 0.00372 -0.00449 2.35921 D64 -0.78113 -0.00024 -0.00103 -0.01750 -0.01852 -0.79965 D65 -1.78127 -0.00027 -0.01402 0.01187 -0.00216 -1.78343 D66 1.35708 -0.00042 -0.00683 -0.00936 -0.01619 1.34089 D67 0.30248 -0.00031 -0.00976 0.00415 -0.00562 0.29686 D68 -2.84235 -0.00047 -0.00257 -0.01708 -0.01965 -2.86200 D69 -0.01186 -0.00009 -0.00167 0.00165 -0.00001 -0.01187 D70 3.14038 -0.00007 -0.00033 0.00043 0.00011 3.14049 D71 3.10140 -0.00002 -0.00217 0.00287 0.00069 3.10209 D72 -0.02954 0.00001 -0.00084 0.00165 0.00081 -0.02873 D73 2.84946 0.00004 -0.00001 0.00071 0.00070 2.85016 D74 -0.28953 0.00003 -0.00082 0.00181 0.00099 -0.28854 D75 -0.30329 0.00001 -0.00141 0.00198 0.00057 -0.30272 D76 2.84091 -0.00001 -0.00223 0.00308 0.00086 2.84177 D77 3.13303 -0.00001 -0.00205 0.00344 0.00138 3.13441 D78 -0.02751 -0.00004 -0.00418 0.00657 0.00239 -0.02512 D79 -0.01116 -0.00000 -0.00124 0.00234 0.00110 -0.01006 D80 3.11149 -0.00003 -0.00337 0.00547 0.00210 3.11359 D81 -3.13662 0.00002 0.00212 -0.00344 -0.00132 -3.13794 D82 -0.00425 0.00005 0.00352 -0.00562 -0.00211 -0.00636 D83 0.00753 0.00001 0.00132 -0.00236 -0.00104 0.00649 D84 3.13990 0.00004 0.00272 -0.00454 -0.00183 3.13807 D85 0.00723 -0.00001 -0.00005 -0.00013 -0.00017 0.00706 D86 3.13896 -0.00002 -0.00061 0.00064 0.00004 3.13900 D87 -3.11564 0.00003 0.00209 -0.00326 -0.00118 -3.11682 D88 0.01609 0.00001 0.00153 -0.00250 -0.00097 0.01513 D89 3.13862 0.00001 0.00129 -0.00230 -0.00101 3.13761 D90 0.00040 0.00002 0.00129 -0.00212 -0.00083 -0.00043 D91 0.00685 0.00001 0.00181 -0.00303 -0.00121 0.00564 D92 -3.13137 0.00002 0.00181 -0.00284 -0.00103 -3.13239 D93 3.14100 0.00000 -0.00121 0.00228 0.00107 -3.14112 D94 0.00379 -0.00003 -0.00220 0.00358 0.00138 0.00517 D95 -0.00398 -0.00001 -0.00121 0.00210 0.00089 -0.00308 D96 -3.14118 -0.00004 -0.00220 0.00340 0.00120 -3.13998 D97 -0.00005 -0.00000 -0.00010 0.00016 0.00005 -0.00000 D98 -3.13238 -0.00003 -0.00149 0.00231 0.00083 -3.13155 D99 3.13713 0.00002 0.00089 -0.00114 -0.00025 3.13688 D100 0.00481 -0.00000 -0.00050 0.00102 0.00052 0.00533 D101 -3.10401 0.00006 0.00285 -0.00299 -0.00013 -3.10414 D102 0.03093 0.00010 -0.00020 0.00251 0.00231 0.03324 D103 0.00527 -0.00022 -0.00388 0.00381 -0.00006 0.00521 D104 3.14022 -0.00017 -0.00693 0.00932 0.00238 -3.14059 D105 -0.03108 0.00033 -0.00096 0.00447 0.00352 -0.02756 D106 3.10228 -0.00012 -0.00361 0.00410 0.00050 3.10279 D107 -3.13969 0.00066 0.00598 -0.00251 0.00347 -3.13622 D108 -0.00633 0.00021 0.00334 -0.00288 0.00045 -0.00588 D109 3.13767 0.00010 0.00212 -0.00242 -0.00030 3.13737 D110 -0.00076 0.00007 0.00194 -0.00246 -0.00052 -0.00127 D111 0.00278 0.00005 0.00521 -0.00798 -0.00277 0.00001 D112 -3.13564 0.00003 0.00503 -0.00802 -0.00298 -3.13863 D113 -3.14145 0.00007 0.00061 -0.00013 0.00048 -3.14097 D114 0.00148 -0.00007 -0.00137 0.00158 0.00021 0.00169 D115 -0.00304 0.00009 0.00079 -0.00009 0.00070 -0.00234 D116 3.13989 -0.00004 -0.00119 0.00162 0.00043 3.14032 D117 0.00209 -0.00011 -0.00141 0.00111 -0.00030 0.00179 D118 -3.13928 -0.00021 -0.00178 0.00044 -0.00133 -3.14061 D119 -3.14085 0.00003 0.00060 -0.00062 -0.00003 -3.14088 D120 0.00096 -0.00008 0.00023 -0.00128 -0.00106 -0.00010 D121 3.13614 -0.00048 -0.00328 0.00004 -0.00324 3.13290 D122 0.00266 -0.00004 -0.00069 0.00042 -0.00027 0.00239 D123 -0.00567 -0.00038 -0.00292 0.00069 -0.00223 -0.00790 D124 -3.13915 0.00006 -0.00033 0.00107 0.00074 -3.13841 Item Value Threshold Converged? Maximum Force 0.002941 0.000002 NO RMS Force 0.000593 0.000001 NO Maximum Displacement 0.396506 0.000006 NO RMS Displacement 0.102577 0.000004 NO Predicted change in Energy=-3.157112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996004 7.966167 6.721303 2 9 0 -2.020786 10.770658 2.798894 3 9 0 2.485708 9.447983 0.076636 4 8 0 1.054746 8.428801 4.541656 5 7 0 1.080682 11.207452 5.076840 6 7 0 2.101465 10.949046 5.921515 7 7 0 2.705072 12.516192 4.407774 8 7 0 -0.525432 7.363717 6.491976 9 7 0 3.812752 4.223372 11.907111 10 6 0 3.048986 11.758548 5.481771 11 6 0 1.458350 12.134131 4.180223 12 6 0 -0.146498 10.448213 5.138437 13 6 0 -0.081059 9.193729 4.221111 14 6 0 -1.386973 8.350242 4.396228 15 6 0 -1.394830 7.141175 3.453803 16 6 0 -1.514561 7.885079 5.820156 17 6 0 -2.203113 7.266293 8.070607 18 6 0 -0.887629 7.016943 7.774132 19 6 0 3.016297 4.701096 11.206007 20 6 0 0.112230 6.425578 8.669996 21 6 0 -0.094646 6.376765 10.057822 22 6 0 0.852683 5.808217 10.894351 23 6 0 2.034502 5.283765 10.347766 24 6 0 2.257792 5.332947 8.963832 25 6 0 1.300361 5.900619 8.137175 26 6 0 0.069865 9.644990 2.777352 27 6 0 1.216584 9.320087 2.052190 28 6 0 1.364653 9.774320 0.749631 29 6 0 0.403607 10.552791 0.119727 30 6 0 -0.746985 10.880185 0.830938 31 6 0 -0.892925 10.424502 2.132527 32 1 0 4.018857 11.808728 5.958503 33 1 0 0.800569 12.500821 3.405588 34 1 0 0.847349 7.992332 5.393720 35 1 0 -2.240424 8.991813 4.164150 36 1 0 -2.743699 7.058682 8.983639 37 1 0 -0.994337 6.800268 10.492417 38 1 0 0.688091 5.775657 11.966337 39 1 0 3.172227 4.924930 8.545423 40 1 0 1.463793 5.932792 7.065447 41 1 0 1.989038 8.716546 2.512614 42 1 0 0.553072 10.891620 -0.899851 43 1 0 -1.531426 11.484927 0.388467 44 1 0 -0.978786 11.093651 4.858455 45 1 0 -0.277606 10.141888 6.176587 46 1 0 -0.523820 6.509453 3.642876 47 1 0 -2.298817 6.546314 3.604884 48 1 0 -1.368331 7.468988 2.411216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919503 0.000000 3 F 8.740511 5.428503 0.000000 4 O 4.623144 4.240332 4.798207 0.000000 5 N 5.461644 3.872845 5.483782 2.829840 0.000000 6 N 5.959985 5.174509 6.046772 3.057985 1.349907 7 N 7.652281 5.288584 5.312324 4.410019 2.190683 8 N 2.553284 5.242346 7.386997 2.726741 4.399604 9 N 9.341321 12.643446 13.000683 8.918641 10.143677 10 C 7.242962 5.820340 5.905208 3.993498 2.083722 11 C 6.608349 3.983907 5.011016 3.744730 1.343611 12 C 4.097035 3.015027 5.792305 2.424285 1.444371 13 C 4.031720 2.876099 4.881558 1.406385 2.477295 14 C 2.853500 2.968435 5.904368 2.447308 3.836170 15 C 3.731075 3.740839 5.637836 2.973522 5.029614 16 C 1.735890 4.208426 7.171669 2.920879 4.280883 17 C 1.714386 6.332833 9.520945 4.941515 5.939586 18 C 2.540614 6.334621 8.748761 4.026794 5.358172 19 C 8.180527 11.527851 12.111043 7.883973 9.145817 20 C 3.978937 7.609160 9.413509 4.684488 6.059289 21 C 4.698557 8.701054 10.757075 5.996669 7.037550 22 C 6.073176 9.920638 11.529857 6.874956 7.940223 23 C 6.756664 10.175305 11.092359 6.675484 7.986395 24 C 6.290084 9.267221 9.796311 5.530576 7.141715 25 C 4.972919 7.952643 8.886007 4.402247 6.129957 26 C 5.269985 2.374535 3.628908 2.358363 2.958155 27 C 6.432698 3.625230 2.351563 2.649155 3.567789 28 C 7.612201 4.080853 1.347658 4.035581 4.567191 29 C 7.863128 3.619819 2.357456 4.948613 5.045788 30 C 6.945933 2.346789 3.615312 4.798432 4.634129 31 C 5.614554 1.354969 4.073750 3.685125 3.630029 32 H 8.034638 6.894781 6.520738 4.713525 3.125978 33 H 6.780193 3.364757 4.820937 4.235163 2.131748 34 H 4.066266 4.762186 5.751045 0.979557 3.239112 35 H 2.856900 2.253099 6.265156 3.364170 4.095339 36 H 2.450583 7.249307 10.601423 6.003052 6.863036 37 H 4.425753 8.718251 11.296442 6.500955 7.284055 38 H 6.773572 10.785642 12.573082 7.893003 8.782010 39 H 7.115027 9.703737 9.625470 5.726341 7.475006 40 H 4.913536 7.331488 7.889510 3.573080 5.650077 41 H 6.567097 4.514424 2.591461 2.252268 3.688493 42 H 8.901471 4.507781 2.602441 5.993926 6.008240 43 H 7.391310 2.561213 4.514836 5.768637 5.374099 44 H 4.161793 2.330640 6.129987 3.367052 2.074139 45 H 3.524226 3.852641 6.732519 2.717136 2.046904 46 H 4.208375 4.594679 5.514551 2.642645 5.167385 47 H 3.494870 4.309524 6.615126 3.958242 5.942547 48 H 4.633935 3.387774 4.921412 3.366203 5.203780 6 7 8 9 10 6 N 0.000000 7 N 2.260906 0.000000 8 N 4.481139 6.428690 0.000000 9 N 9.164636 11.235563 7.616120 0.000000 10 C 1.321538 1.358591 5.754261 9.932130 0.000000 11 C 2.202299 1.323657 5.660075 11.306110 2.089310 12 C 2.432568 3.597479 3.389657 10.011955 3.470731 13 C 3.276572 4.340061 2.950126 9.946899 4.238484 14 C 4.609717 5.839529 2.471366 10.024049 5.698481 15 C 5.728314 6.827157 3.167945 10.348474 6.721629 16 C 4.740655 6.422408 1.304430 8.879154 5.995350 17 C 6.058933 8.066478 2.305684 7.756853 7.380174 18 C 5.275255 7.381166 1.376722 6.854133 6.575309 19 C 8.234055 10.362845 6.469581 1.163661 9.087110 20 C 5.654464 7.873051 2.455705 5.387252 6.872400 21 C 6.545051 8.800797 3.724903 4.829568 7.732157 22 C 7.260625 9.513356 4.868232 3.507054 8.338237 23 C 7.189687 9.383025 5.074109 2.591941 8.162714 24 C 6.389108 8.518023 4.240334 3.508839 7.351128 25 C 5.571134 7.723175 2.860219 4.830909 6.665147 26 C 3.964054 4.224499 4.399661 11.258581 4.544906 27 C 4.290478 4.240220 5.154969 11.394563 4.589752 28 C 5.354555 4.764094 6.508299 12.700219 5.400674 29 C 6.058093 5.247765 7.186019 13.806746 6.099459 30 C 5.833729 5.233257 6.667983 13.703502 6.067221 31 C 4.857772 4.743153 5.339312 12.495595 5.341889 32 H 2.101621 2.152044 6.379129 9.641891 1.081869 33 H 3.229586 2.152150 6.137908 12.241949 3.149109 34 H 3.254771 4.988840 1.867044 8.088444 4.363409 35 H 5.076524 6.077708 3.318233 10.923937 6.113003 36 H 6.927277 8.967277 3.349946 7.718336 8.240572 37 H 6.905759 9.131281 4.067047 5.634701 8.126474 38 H 8.080932 10.326417 5.827795 3.489499 9.133368 39 H 6.657432 8.658269 4.882316 3.493336 7.489959 40 H 5.184401 7.207299 2.516631 5.646364 6.241819 41 H 4.076433 4.306002 4.897758 10.572186 4.381001 42 H 6.995131 5.953253 8.261258 14.802342 6.906971 43 H 6.640760 5.930115 7.432982 14.627699 6.855421 44 H 3.261742 3.974613 4.097112 10.947288 4.129596 45 H 2.525182 4.202664 2.806978 9.197759 3.763319 46 H 5.638644 6.862341 2.974415 9.608829 6.610558 47 H 6.641785 7.830899 3.485447 10.567607 7.699940 48 H 6.039247 6.786246 4.168233 11.293789 6.880504 11 12 13 14 15 11 C 0.000000 12 C 2.517147 0.000000 13 C 3.319249 1.555473 0.000000 14 C 4.739234 2.547770 1.564464 0.000000 15 C 5.796373 3.915715 2.554944 1.532995 0.000000 16 C 5.438935 2.984290 2.514843 1.503405 2.483417 17 C 7.227534 4.790814 4.799661 3.916898 4.688695 18 C 6.678729 4.389736 4.244162 3.665688 4.351774 19 C 10.345958 8.935772 8.863754 8.892589 9.247091 20 C 7.386317 5.359145 5.243338 4.921081 5.476494 21 C 8.372887 6.385900 6.480946 6.133381 6.774059 22 C 9.244649 7.460460 7.540934 7.328271 7.886054 23 C 9.235695 7.652803 7.569632 7.518683 7.920671 24 C 8.353330 6.824969 6.547462 6.576579 6.853595 25 C 7.385059 5.636172 5.299853 5.217001 5.544097 26 C 3.176753 2.503338 1.520149 2.533675 2.978592 27 C 3.536357 3.557468 2.530625 3.635055 3.678541 28 C 4.164906 4.690343 3.805041 4.785093 4.675548 29 C 4.483386 5.049852 4.347793 5.132822 5.097996 30 C 4.201618 4.370553 3.844589 4.418313 4.612952 31 C 3.555894 3.097291 2.556582 3.109820 3.574621 32 H 3.134384 4.457992 5.163919 6.604909 7.574140 33 H 1.080369 2.848316 3.518409 4.795207 5.792056 34 H 4.358944 2.661625 1.918413 2.472911 3.084659 35 H 4.853385 2.730359 2.169532 1.092634 2.155106 36 H 8.154153 5.746299 5.859160 4.955116 5.692569 37 H 8.620300 6.533868 6.774364 6.302389 7.058237 38 H 10.082017 8.315620 8.500784 8.260807 8.869411 39 H 8.600287 7.288905 6.892473 7.052297 7.189879 40 H 6.839675 5.166762 4.594619 4.593002 4.761921 41 H 3.839589 3.801859 2.726164 3.883250 3.849441 42 H 5.307590 6.094828 5.432238 6.186342 6.067492 43 H 4.872129 5.055197 4.694924 5.090114 5.318188 44 H 2.735367 1.089809 2.195865 2.811861 4.215236 45 H 3.311804 1.090312 2.182091 2.758690 4.203098 46 H 5.987882 4.230000 2.781318 2.168197 1.092465 47 H 6.758033 4.712650 3.508132 2.170677 1.092646 48 H 5.734376 4.219762 2.812032 2.171919 1.093230 16 17 18 19 20 16 C 0.000000 17 C 2.433420 0.000000 18 C 2.228167 1.371339 0.000000 19 C 7.724882 6.607058 5.690479 0.000000 20 C 3.591404 2.535130 1.466971 4.223600 0.000000 21 C 4.716883 3.030828 2.500777 3.715395 1.404009 22 C 5.971989 4.408787 3.771666 2.450321 2.424285 23 C 6.313631 5.203197 4.262200 1.428286 2.795314 24 C 5.534141 4.943213 3.760971 2.449881 2.425617 25 C 4.150956 3.760828 2.482998 3.714973 1.403971 26 C 3.855690 6.232429 5.726364 10.206163 6.714883 27 C 4.869904 7.220370 6.517117 10.409919 7.307060 28 C 6.129382 8.521493 7.875247 11.738881 8.689926 29 C 6.579586 8.989580 8.529914 12.805237 9.498731 30 C 5.869594 8.221517 7.946847 12.648537 9.057185 31 C 4.520366 6.852129 6.590842 11.417856 7.729180 32 H 6.784753 7.987967 7.094458 8.891561 7.182773 33 H 5.700442 7.627896 7.211596 11.251298 8.068233 34 H 2.402492 4.122885 3.102885 7.022766 3.705280 35 H 2.119927 4.270739 4.331528 9.779116 5.694136 36 H 3.493042 1.081186 2.215771 6.608682 2.942027 37 H 4.824673 2.746540 2.728994 4.582676 2.164741 38 H 6.861259 5.075211 4.647394 2.674570 3.408794 39 H 6.177017 5.882322 4.631829 2.674532 3.410432 40 H 3.772634 4.029240 2.684549 4.590379 2.155026 41 H 4.889414 7.111164 6.232772 9.630897 6.832591 42 H 7.646756 10.060252 9.608680 13.818171 10.569855 43 H 6.516321 8.789955 8.655947 13.554384 9.842883 44 H 3.392175 5.144469 5.012886 9.854789 6.124464 45 H 2.598132 3.945116 3.562242 8.108457 4.492218 46 H 2.759431 4.795585 4.178179 8.544211 5.067892 47 H 2.704585 4.524402 4.426689 9.456867 5.610979 48 H 3.437352 5.724217 5.403360 10.209532 6.515604 21 22 23 24 25 21 C 0.000000 22 C 1.385806 0.000000 23 C 2.410806 1.403745 0.000000 24 C 2.796486 2.434567 1.402695 0.000000 25 C 2.421083 2.794812 2.409603 1.386466 0.000000 26 C 7.982080 9.012175 8.954957 7.851959 6.652979 27 C 8.629751 9.521001 9.261613 8.046874 6.980459 28 C 10.015755 10.904468 10.617814 9.380649 8.341792 29 C 10.791347 11.781560 11.620467 10.435658 9.312698 30 C 10.287941 11.382270 11.385368 10.292934 9.075726 31 C 8.934860 10.056181 10.123594 9.083924 7.831463 32 H 7.951827 8.390076 8.110391 7.353169 6.858760 33 H 9.086126 10.043666 10.089714 9.186729 8.136361 34 H 5.025063 5.918388 5.769596 4.669837 3.479515 35 H 6.795454 8.062145 8.382226 7.527163 6.154474 36 H 2.938769 4.260099 5.276588 5.290885 4.290924 37 H 1.085207 2.134760 3.390365 3.881489 3.409131 38 H 2.148590 1.085037 2.162071 3.416869 3.879817 39 H 3.881704 3.417300 2.161393 1.085235 2.150005 40 H 3.402961 3.879365 3.394195 2.143388 1.084594 41 H 8.169852 8.944450 8.554278 7.289663 6.327670 42 H 11.869037 12.846554 12.655101 11.449766 10.350670 43 H 11.029691 12.177134 12.262051 11.213470 9.962228 44 H 7.075601 8.229345 8.542085 7.779156 6.550732 45 H 5.410509 6.505040 6.807785 6.109246 4.931759 46 H 6.430655 7.414201 7.280308 6.118341 4.888459 47 H 6.821109 7.975780 8.114071 7.138156 5.823458 48 H 7.828525 8.924945 8.907487 7.787697 6.509094 26 27 28 29 30 26 C 0.000000 27 C 1.395130 0.000000 28 C 2.409327 1.387412 0.000000 29 C 2.828155 2.432058 1.387950 0.000000 30 C 2.445706 2.789439 2.385071 1.391715 0.000000 31 C 1.396568 2.382481 2.726132 2.397669 1.386752 32 H 5.513258 5.413441 6.189988 6.981312 7.061683 33 H 3.014030 3.481641 3.847870 3.840479 3.413240 34 H 3.190790 3.614566 5.001065 5.879444 5.630327 35 H 2.772595 4.064362 5.026712 5.077885 4.111765 36 H 7.288562 8.297155 9.594380 10.034106 9.222651 37 H 8.291393 9.081580 10.456180 11.118830 10.490524 38 H 9.989564 10.541945 11.927344 12.776702 12.333401 39 H 8.073058 8.081090 9.357258 10.503829 10.504217 40 H 5.840480 6.055380 7.393017 8.409008 8.260348 41 H 2.148330 1.083022 2.148686 3.407535 3.872363 42 H 3.912723 3.409474 2.151236 1.084750 2.164696 43 H 3.414129 3.873767 3.382882 2.164591 1.084823 44 H 2.743953 3.979988 4.910680 4.965792 4.039826 45 H 3.452889 4.463027 5.681898 6.108883 5.416767 46 H 3.306536 3.668643 4.753583 5.442543 5.201932 47 H 3.987136 4.739484 5.656280 5.958294 5.374513 48 H 2.633904 3.199571 3.942667 4.230901 3.810461 31 32 33 34 35 31 C 0.000000 32 H 6.378070 0.000000 33 H 2.966430 4.165783 0.000000 34 H 4.424860 4.994228 4.927609 0.000000 35 H 2.827692 7.094597 4.704911 3.470612 0.000000 36 H 7.854416 8.800372 8.561155 5.162833 5.217064 37 H 9.112251 8.412679 9.270445 5.550634 6.811943 38 H 10.991596 9.142539 10.887007 6.938177 8.932748 39 H 9.375286 7.402406 9.457103 4.974660 8.064234 40 H 7.075541 6.502331 7.548076 2.723303 5.612161 41 H 3.371541 5.055285 4.065784 3.182564 4.548812 42 H 3.391817 7.738848 4.602997 6.935525 6.087445 43 H 2.138675 7.869929 3.946297 6.550523 4.579747 44 H 2.808170 5.166999 2.693892 3.638606 2.547845 45 H 4.100355 4.613622 3.795453 2.549313 3.037306 46 H 4.212481 7.353934 6.140586 2.672918 3.062770 47 H 4.380035 8.552515 6.715806 3.897341 2.509313 48 H 3.006449 7.774213 5.568864 3.752128 2.480387 36 37 38 39 40 36 H 0.000000 37 H 2.324533 0.000000 38 H 4.724386 2.460251 0.000000 39 H 6.304214 4.966683 4.312461 0.000000 40 H 4.759210 4.305699 4.964386 2.474846 0.000000 41 H 8.186665 8.732120 9.985699 7.222955 5.362225 42 H 11.101509 12.203172 13.846664 11.474954 9.426843 43 H 9.743626 11.150081 13.098439 11.475794 9.185838 44 H 6.034321 7.083424 9.032249 8.299263 6.121395 45 H 4.844308 5.505136 7.315583 6.688003 4.641017 46 H 5.809757 6.871839 8.443175 6.340855 3.999642 47 H 5.421388 7.014576 8.912319 7.547857 5.148703 48 H 6.727313 8.117443 9.919506 8.044713 5.660627 41 42 43 44 45 41 H 0.000000 42 H 4.293933 0.000000 43 H 4.956773 2.521290 0.000000 44 H 4.467839 5.962004 4.520985 0.000000 45 H 4.538059 7.164363 6.072739 1.770587 0.000000 46 H 3.530326 6.403081 6.030073 4.764398 4.435639 47 H 4.928352 6.878051 5.943410 4.898182 4.860772 48 H 3.583100 5.135111 4.499542 4.390775 4.744692 46 47 48 46 H 0.000000 47 H 1.775786 0.000000 48 H 1.775076 1.772561 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313442 0.0734262 0.0659194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1620623669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3131.1077572071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.031231 -0.000251 -0.003495 Rot= 0.999999 -0.000279 -0.000463 0.000884 Ang= -0.12 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2457 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2802 2683. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25968842 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000442482 0.000920808 -0.000268556 2 9 -0.000772575 0.000590294 0.000392522 3 9 -0.001525022 0.000431030 0.000696611 4 8 -0.002654682 0.000389788 0.000527423 5 7 0.000022581 -0.001403738 0.001490503 6 7 -0.000426249 -0.001297108 0.000837598 7 7 -0.001474037 -0.000071348 -0.000662983 8 7 -0.000316178 0.001045110 0.000388762 9 7 -0.000658426 0.000555233 -0.000726762 10 6 -0.002236341 0.000204401 -0.001272614 11 6 0.002645001 0.001625207 0.000229856 12 6 0.001654940 -0.000183728 -0.000376067 13 6 0.000690522 -0.000040882 0.000409617 14 6 0.000754044 -0.000066653 0.000357347 15 6 -0.000057580 -0.000281711 0.000288535 16 6 0.000517134 -0.000517008 -0.000686024 17 6 -0.000017865 -0.000282957 -0.000113486 18 6 0.000515014 -0.000049690 -0.000143835 19 6 0.001054560 -0.000994776 0.001354017 20 6 0.000414699 -0.000073768 0.000137316 21 6 0.000566094 -0.000384896 -0.000917141 22 6 0.000365311 -0.000060309 -0.001120643 23 6 0.000127060 0.000093063 0.000010927 24 6 -0.001134067 0.000405280 0.000784398 25 6 -0.000737635 0.000218685 0.000268896 26 6 0.000182466 -0.000104548 -0.000635612 27 6 -0.000255252 0.000003297 0.000324485 28 6 0.001486839 -0.000280248 -0.000840317 29 6 0.000088999 -0.000145679 -0.000008184 30 6 0.000054895 -0.000115838 0.000222851 31 6 0.000768187 0.000142800 -0.000327773 32 1 -0.000277073 -0.000036850 -0.000148426 33 1 0.000185275 0.000021573 -0.000435007 34 1 0.001246753 -0.000492386 -0.000807881 35 1 -0.000206581 0.000266590 -0.000055451 36 1 0.000138245 -0.000108478 -0.000117473 37 1 -0.000177344 0.000252991 -0.000152686 38 1 0.000412129 -0.000170813 0.000069394 39 1 0.000071179 -0.000007957 0.000370817 40 1 -0.000311479 0.000322217 -0.000151303 41 1 -0.000006772 0.000182881 0.000204867 42 1 0.000196094 -0.000091249 0.000102185 43 1 -0.000160035 0.000004304 0.000118549 44 1 -0.000412723 0.000336107 -0.000626492 45 1 0.000024933 -0.000437648 0.000740403 46 1 0.000167678 0.000229876 0.000038843 47 1 -0.000148432 -0.000380378 0.000027917 48 1 0.000058197 -0.000160892 0.000200077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654682 RMS 0.000679017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002888517 RMS 0.000532053 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-04 DEPred=-3.16D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 2.37D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00515 0.00644 0.00830 Eigenvalues --- 0.01150 0.01204 0.01293 0.01503 0.01664 Eigenvalues --- 0.01701 0.01717 0.01761 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02082 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02177 0.02182 0.02199 Eigenvalues --- 0.02204 0.02210 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02275 0.02354 0.02399 Eigenvalues --- 0.02469 0.02523 0.02559 0.04347 0.04560 Eigenvalues --- 0.04959 0.05394 0.05566 0.05605 0.05624 Eigenvalues --- 0.05907 0.06683 0.07418 0.09430 0.12449 Eigenvalues --- 0.15447 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16055 0.16372 0.16387 Eigenvalues --- 0.17504 0.19058 0.20807 0.21856 0.22034 Eigenvalues --- 0.22358 0.22669 0.23238 0.23496 0.23722 Eigenvalues --- 0.23732 0.24329 0.24621 0.24920 0.24986 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25121 Eigenvalues --- 0.26360 0.27324 0.28780 0.29178 0.29800 Eigenvalues --- 0.30588 0.31519 0.33317 0.34343 0.34442 Eigenvalues --- 0.34456 0.34581 0.34696 0.34812 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35441 Eigenvalues --- 0.35634 0.35860 0.35889 0.35953 0.36109 Eigenvalues --- 0.38009 0.40683 0.41241 0.41656 0.42336 Eigenvalues --- 0.42876 0.43020 0.44616 0.45350 0.46245 Eigenvalues --- 0.46566 0.46733 0.46849 0.46863 0.47539 Eigenvalues --- 0.47746 0.47889 0.48207 0.49546 0.52152 Eigenvalues --- 0.52349 0.53437 0.54279 0.55996 0.59617 Eigenvalues --- 0.63405 0.64164 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.64682432D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38146 0.26039 0.27210 0.08605 Iteration 1 RMS(Cart)= 0.05057590 RMS(Int)= 0.00023481 Iteration 2 RMS(Cart)= 0.00070957 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28036 0.00004 0.00235 -0.00099 0.00135 3.28171 R2 3.23972 0.00047 0.00106 0.00032 0.00138 3.24110 R3 2.56052 0.00099 0.00164 0.00016 0.00180 2.56232 R4 2.54670 -0.00172 -0.00363 0.00008 -0.00355 2.54315 R5 2.65768 -0.00115 -0.00334 0.00019 -0.00314 2.65454 R6 1.85109 -0.00075 -0.00312 0.00059 -0.00253 1.84857 R7 2.55095 -0.00134 -0.00009 -0.00111 -0.00120 2.54975 R8 2.53906 0.00155 0.00217 0.00061 0.00278 2.54184 R9 2.72947 -0.00182 -0.00353 -0.00040 -0.00393 2.72554 R10 2.49735 -0.00012 -0.00026 -0.00003 -0.00029 2.49705 R11 2.56737 -0.00026 -0.00036 -0.00013 -0.00049 2.56688 R12 2.50135 -0.00289 -0.00268 -0.00122 -0.00390 2.49745 R13 2.46501 -0.00063 -0.00133 0.00014 -0.00119 2.46382 R14 2.60163 -0.00067 -0.00059 -0.00028 -0.00087 2.60076 R15 2.19900 -0.00112 -0.00055 -0.00016 -0.00071 2.19830 R16 2.04444 -0.00031 -0.00021 -0.00037 -0.00058 2.04385 R17 2.04160 0.00021 0.00036 0.00005 0.00041 2.04201 R18 2.93942 -0.00113 -0.00045 -0.00088 -0.00133 2.93809 R19 2.05944 0.00067 0.00076 0.00054 0.00129 2.06074 R20 2.06039 0.00082 0.00089 0.00026 0.00115 2.06154 R21 2.95641 -0.00123 -0.00167 -0.00006 -0.00173 2.95468 R22 2.87267 -0.00005 0.00078 -0.00087 -0.00009 2.87258 R23 2.89694 0.00012 -0.00016 0.00020 0.00004 2.89698 R24 2.84102 -0.00135 -0.00160 -0.00060 -0.00220 2.83883 R25 2.06478 0.00033 0.00065 0.00007 0.00072 2.06550 R26 2.06446 0.00001 -0.00018 -0.00003 -0.00021 2.06425 R27 2.06480 0.00033 0.00028 0.00030 0.00058 2.06538 R28 2.06591 -0.00024 -0.00000 -0.00019 -0.00019 2.06571 R29 2.59146 0.00016 0.00012 0.00004 0.00017 2.59162 R30 2.04315 -0.00015 -0.00013 -0.00015 -0.00029 2.04286 R31 2.77217 -0.00011 -0.00017 0.00009 -0.00008 2.77209 R32 2.69907 0.00083 0.00082 0.00053 0.00134 2.70041 R33 2.65319 -0.00099 -0.00093 -0.00056 -0.00148 2.65171 R34 2.65312 -0.00130 -0.00098 -0.00080 -0.00178 2.65134 R35 2.61879 0.00027 -0.00019 0.00033 0.00014 2.61893 R36 2.05074 0.00018 0.00039 0.00007 0.00046 2.05120 R37 2.65269 -0.00100 -0.00060 -0.00074 -0.00134 2.65136 R38 2.05042 0.00001 0.00019 -0.00007 0.00012 2.05055 R39 2.65071 -0.00071 -0.00063 -0.00045 -0.00108 2.64963 R40 2.62004 0.00041 -0.00010 0.00041 0.00031 2.62035 R41 2.05080 -0.00008 0.00013 -0.00015 -0.00003 2.05077 R42 2.04959 0.00011 0.00015 0.00000 0.00015 2.04974 R43 2.63641 -0.00049 -0.00012 -0.00047 -0.00059 2.63582 R44 2.63913 0.00012 -0.00015 0.00019 0.00003 2.63916 R45 2.62183 -0.00004 0.00046 -0.00027 0.00019 2.62202 R46 2.04661 -0.00002 -0.00007 0.00005 -0.00002 2.04659 R47 2.62285 -0.00026 0.00036 -0.00033 0.00003 2.62287 R48 2.62996 0.00021 -0.00009 0.00023 0.00014 2.63010 R49 2.04988 -0.00010 -0.00000 -0.00011 -0.00011 2.04977 R50 2.62058 -0.00028 -0.00027 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-0.00112 D116 3.14032 -0.00002 -0.00086 -0.00009 -0.00095 3.13937 D117 0.00179 -0.00007 -0.00061 -0.00097 -0.00157 0.00022 D118 -3.14061 -0.00010 -0.00022 -0.00183 -0.00204 3.14053 D119 -3.14088 0.00002 0.00028 0.00034 0.00062 -3.14026 D120 -0.00010 -0.00001 0.00067 -0.00052 0.00015 0.00005 D121 3.13290 -0.00016 0.00010 -0.00341 -0.00331 3.12959 D122 0.00239 -0.00005 -0.00019 -0.00090 -0.00109 0.00130 D123 -0.00790 -0.00013 -0.00029 -0.00256 -0.00285 -0.01075 D124 -3.13841 -0.00002 -0.00057 -0.00006 -0.00063 -3.13904 Item Value Threshold Converged? Maximum Force 0.002889 0.000002 NO RMS Force 0.000532 0.000001 NO Maximum Displacement 0.225264 0.000006 NO RMS Displacement 0.050699 0.000004 NO Predicted change in Energy=-1.829665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002188 7.953354 6.691744 2 9 0 -2.017340 10.810973 2.836028 3 9 0 2.439479 9.486498 0.034015 4 8 0 1.049555 8.391595 4.488132 5 7 0 1.092723 11.144183 5.102263 6 7 0 2.101648 10.854999 5.950188 7 7 0 2.738743 12.443142 4.468618 8 7 0 -0.526562 7.363425 6.476041 9 7 0 3.822571 4.305698 11.930722 10 6 0 3.061306 11.661001 5.531295 11 6 0 1.491125 12.082096 4.224286 12 6 0 -0.141511 10.398953 5.141104 13 6 0 -0.086091 9.165242 4.196546 14 6 0 -1.389028 8.318036 4.367662 15 6 0 -1.381993 7.099653 3.437269 16 6 0 -1.518049 7.865499 5.794300 17 6 0 -2.208216 7.269967 8.049762 18 6 0 -0.889566 7.028396 7.760596 19 6 0 3.021592 4.770145 11.226479 20 6 0 0.112325 6.454053 8.665154 21 6 0 -0.096501 6.417062 10.052260 22 6 0 0.852435 5.862507 10.896445 23 6 0 2.038640 5.339740 10.359648 24 6 0 2.263333 5.378966 8.976202 25 6 0 1.304803 5.932650 8.141101 26 6 0 0.053783 9.648374 2.762066 27 6 0 1.189408 9.326930 2.018734 28 6 0 1.332068 9.811228 0.726335 29 6 0 0.375989 10.618987 0.126433 30 6 0 -0.762208 10.946393 0.857451 31 6 0 -0.902641 10.460192 2.148341 32 1 0 4.027719 11.689524 6.016067 33 1 0 0.846775 12.468825 3.447804 34 1 0 0.864574 7.949967 5.341161 35 1 0 -2.245132 8.953353 4.126534 36 1 0 -2.749139 7.066230 8.963287 37 1 0 -0.999471 6.841201 10.479989 38 1 0 0.687389 5.839083 11.968667 39 1 0 3.182456 4.973807 8.565395 40 1 0 1.470005 5.958363 7.069391 41 1 0 1.958357 8.704162 2.458948 42 1 0 0.522193 10.981088 -0.885525 43 1 0 -1.541624 11.574845 0.439631 44 1 0 -0.966941 11.058325 4.870786 45 1 0 -0.278850 10.070741 6.172374 46 1 0 -0.503602 6.481344 3.635656 47 1 0 -2.279294 6.494838 3.590877 48 1 0 -1.354405 7.417383 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899230 0.000000 3 F 8.734278 5.428512 0.000000 4 O 4.632988 4.241307 4.792688 0.000000 5 N 5.429193 3.862557 5.499891 2.820595 0.000000 6 N 5.917651 5.163913 6.081778 3.051699 1.349272 7 N 7.619630 5.286744 5.338259 4.389620 2.190475 8 N 2.554068 5.230459 7.403008 2.737345 4.336298 9 N 9.345032 12.614937 13.049340 8.931759 10.042152 10 C 7.201336 5.812027 5.944343 3.977983 2.080021 11 C 6.582151 3.981500 5.019449 3.726176 1.345083 12 C 4.070493 3.000313 5.794518 2.423736 1.442293 13 C 4.024712 2.879091 4.879383 1.404721 2.475102 14 C 2.852478 2.992560 5.899429 2.442664 3.832210 15 C 3.734360 3.813011 5.646487 2.947177 5.025400 16 C 1.736604 4.204341 7.174297 2.928385 4.247919 17 C 1.715116 6.305409 9.527133 4.955434 5.881624 18 C 2.541882 6.311191 8.764979 4.040733 5.285443 19 C 8.184287 11.501396 12.159526 7.899946 9.047370 20 C 3.980256 7.582673 9.439699 4.698934 5.970987 21 C 4.700667 8.664299 10.780438 6.014294 6.947114 22 C 6.075300 9.883990 11.560467 6.892141 7.843876 23 C 6.759766 10.148410 11.134404 6.690800 7.888372 24 C 6.290622 9.248383 9.842030 5.540032 7.043823 25 C 4.973334 7.935898 8.924246 4.410866 6.036521 26 C 5.258747 2.376269 3.627673 2.355920 2.965360 27 C 6.425979 3.626788 2.351010 2.644303 3.580489 28 C 7.604181 4.082748 1.345777 4.030668 4.580698 29 C 7.849903 3.620329 2.355645 4.943621 5.054544 30 C 6.929269 2.347011 3.613881 4.794927 4.636628 31 C 5.597753 1.355919 4.072863 3.683040 3.629735 32 H 7.989687 6.886745 6.569686 4.698977 3.121960 33 H 6.762184 3.365398 4.804678 4.212743 2.133636 34 H 4.095844 4.771424 5.745176 0.978219 3.211252 35 H 2.855422 2.273334 6.243279 3.361739 4.110117 36 H 2.451720 7.218167 10.607137 6.017780 6.804198 37 H 4.427026 8.673252 11.311160 6.519553 7.198116 38 H 6.777096 10.744317 12.601959 7.912324 8.686534 39 H 7.116045 9.692061 9.679919 5.731895 7.377927 40 H 4.911529 7.323303 7.929951 3.572155 5.559196 41 H 6.564091 4.515198 2.593034 2.245264 3.700018 42 H 8.888388 4.508672 2.599103 5.988303 6.017118 43 H 7.371388 2.559790 4.513856 5.765210 5.372652 44 H 4.135089 2.303207 6.121167 3.365134 2.074408 45 H 3.488501 3.834254 6.738702 2.724126 2.044170 46 H 4.213006 4.655802 5.537553 2.605393 5.142106 47 H 3.502174 4.389468 6.623301 3.934970 5.938955 48 H 4.636037 3.486167 4.922750 3.335138 5.217723 6 7 8 9 10 6 N 0.000000 7 N 2.263435 0.000000 8 N 4.401715 6.363606 0.000000 9 N 9.034474 11.093948 7.616969 0.000000 10 C 1.321384 1.358334 5.677544 9.779197 0.000000 11 C 2.203915 1.321592 5.604222 11.193622 2.085920 12 C 2.427829 3.595387 3.338375 9.946890 3.464542 13 C 3.273643 4.335705 2.938818 9.935305 4.232786 14 C 4.596236 5.836539 2.469896 10.022949 5.686381 15 C 5.705536 6.826201 3.167882 10.345648 6.703264 16 C 4.697192 6.390033 1.303800 8.879757 5.953612 17 C 5.986284 8.003670 2.305058 7.760099 7.306964 18 C 5.183418 7.302138 1.376263 6.856185 6.483842 19 C 8.106231 10.228566 6.471566 1.163288 8.939832 20 C 5.540467 7.770339 2.455066 5.389369 6.754989 21 C 6.430718 8.690759 3.724231 4.831730 7.609846 22 C 7.137995 9.390414 4.867686 3.509287 8.202834 23 C 7.061543 9.254874 5.075231 2.592283 8.019799 24 C 6.258581 8.393265 4.239387 3.508892 7.208891 25 C 5.446520 7.611164 2.858923 4.831911 6.535319 26 C 3.976659 4.234626 4.399023 11.261093 4.556807 27 C 4.315496 4.255954 5.164057 11.419012 4.614106 28 C 5.382411 4.786479 6.519613 12.729955 5.431350 29 C 6.078628 5.269224 7.192412 13.823089 6.124480 30 C 5.843458 5.247613 6.667964 13.701693 6.080686 31 C 4.861653 4.751364 5.334827 12.486009 5.347822 32 H 2.100124 2.150348 6.298268 9.462881 1.081560 33 H 3.231264 2.149945 6.092731 12.142978 3.146054 34 H 3.215661 4.945954 1.888715 8.090288 4.316660 35 H 5.082959 6.093821 3.316856 10.923511 6.120702 36 H 6.853005 8.901128 3.348816 7.720984 8.164053 37 H 6.800486 9.027323 4.065460 5.637863 8.013112 38 H 7.961258 10.201586 5.828056 3.490283 8.998331 39 H 6.526551 8.530617 4.881854 3.490207 7.344318 40 H 5.062473 7.101132 2.512478 5.647869 6.117031 41 H 4.103095 4.315987 4.910136 10.608313 4.404396 42 H 7.016947 5.976416 8.269221 14.822602 6.934331 43 H 6.645137 5.942072 7.429983 14.617122 6.864359 44 H 3.259247 3.976374 4.052538 10.880263 4.126289 45 H 2.516188 4.199636 2.735532 9.122278 3.754538 46 H 5.592249 6.837373 2.974287 9.605069 6.567409 47 H 6.615891 7.831567 3.485783 10.563055 7.679614 48 H 6.035259 6.806299 4.167743 11.290555 6.882141 11 12 13 14 15 11 C 0.000000 12 C 2.517741 0.000000 13 C 3.316084 1.554769 0.000000 14 C 4.741727 2.546513 1.563548 0.000000 15 C 5.805078 3.915001 2.553923 1.533016 0.000000 16 C 5.412925 2.956334 2.508516 1.502242 2.482061 17 C 7.174675 4.745747 4.789859 3.915019 4.689003 18 C 6.611585 4.333818 4.232509 3.663964 4.351865 19 C 10.239026 8.872456 8.854068 8.892944 9.246078 20 C 7.300497 5.295809 5.230523 4.919037 5.475451 21 C 8.281210 6.322731 6.468537 6.131800 6.773221 22 C 9.143791 7.395351 7.528448 7.326580 7.884321 23 C 9.132458 7.588273 7.558622 7.518180 7.919429 24 C 8.252815 6.759550 6.534583 6.573926 6.850470 25 C 7.293273 5.571325 5.286184 5.213984 5.541372 26 C 3.182301 2.502265 1.520104 2.535635 3.002221 27 C 3.542094 3.559463 2.529013 3.630931 3.685798 28 C 4.173463 4.691166 3.804055 4.784689 4.697651 29 C 4.491839 5.046102 4.346575 5.137868 5.141774 30 C 4.207482 4.362871 3.844372 4.429757 4.673008 31 C 3.559527 3.088641 2.557107 3.122626 3.631024 32 H 3.130320 4.451248 5.158109 6.589789 7.548649 33 H 1.080588 2.851025 3.513476 4.803540 5.813392 34 H 4.326022 2.655140 1.921146 2.482317 3.065111 35 H 4.874238 2.746696 2.170543 1.093017 2.157846 36 H 8.099190 5.702267 5.849743 4.953452 5.692722 37 H 8.532518 6.472819 6.761441 6.300265 7.057835 38 H 9.979811 8.251975 8.489255 8.260265 8.868829 39 H 8.499035 7.225423 6.880288 7.050056 7.186870 40 H 6.752420 5.102364 4.578072 4.587097 4.756968 41 H 3.839943 3.804698 2.722428 3.872631 3.832689 42 H 5.316128 6.090948 5.430907 6.191978 6.113755 43 H 4.876318 5.044491 4.694590 5.104852 5.388752 44 H 2.740101 1.090495 2.194142 2.817885 4.230641 45 H 3.312613 1.090919 2.181967 2.749810 4.186298 46 H 5.974432 4.212499 2.773485 2.166391 1.092353 47 H 6.770134 4.713326 3.508280 2.172561 1.092953 48 H 5.763242 4.233214 2.814446 2.171821 1.093128 16 17 18 19 20 16 C 0.000000 17 C 2.432714 0.000000 18 C 2.227567 1.371427 0.000000 19 C 7.726456 6.609957 5.692907 0.000000 20 C 3.590557 2.535613 1.466929 4.226081 0.000000 21 C 4.716883 3.032620 2.500880 3.716669 1.403225 22 C 5.971855 4.410457 3.771924 2.451004 2.424118 23 C 6.314419 5.205490 4.263920 1.428996 2.797086 24 C 5.532286 4.942562 3.760197 2.451401 2.424747 25 C 4.148719 3.760061 2.482075 3.717303 1.403031 26 C 3.852758 6.223599 5.721844 10.210352 6.712195 27 C 4.870421 7.221374 6.524904 10.435696 7.320411 28 C 6.131337 8.521983 7.884202 11.769453 8.705357 29 C 6.579801 8.981825 8.530792 12.822604 9.503996 30 C 5.868193 8.205875 7.938535 12.648317 9.050202 31 C 4.517098 6.834386 6.578359 11.410031 7.716745 32 H 6.740021 7.909189 6.996369 8.720004 7.053944 33 H 5.682345 7.585454 7.156348 11.158283 7.996101 34 H 2.426801 4.152223 3.127294 7.028581 3.721903 35 H 2.119793 4.269294 4.330061 9.779920 5.692379 36 H 3.492405 1.081034 2.214929 6.610248 2.941364 37 H 4.824292 2.747892 2.728043 4.584263 2.163239 38 H 6.862443 5.078363 4.648560 2.672447 3.409118 39 H 6.175402 5.881970 4.631458 2.673710 3.409807 40 H 3.767159 4.026256 2.681475 4.593546 2.153012 41 H 4.890126 7.118599 6.247106 9.668327 6.854766 42 H 7.647845 10.053203 9.611048 13.839199 10.577216 43 H 6.514006 8.768717 8.642448 13.545588 9.829409 44 H 3.369086 5.098854 4.959569 9.790017 6.063115 45 H 2.557664 3.884761 3.485869 8.033256 4.409921 46 H 2.757667 4.797079 4.178919 8.542587 5.067145 47 H 2.704308 4.526316 4.427482 9.453908 5.609795 48 H 3.435881 5.724020 5.403003 10.208357 6.514256 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.411210 1.403039 0.000000 24 C 2.793628 2.431415 1.402123 0.000000 25 C 2.418850 2.793113 2.410811 1.386629 0.000000 26 C 7.975643 9.007706 8.956966 7.856554 6.656251 27 C 8.640511 9.535698 9.283842 8.071313 7.001273 28 C 10.026666 10.920329 10.643973 9.411296 8.367966 29 C 10.788950 11.783219 11.634154 10.456495 9.330560 30 C 10.271442 11.368130 11.382928 10.298750 9.080843 31 C 8.914521 10.037346 10.114134 9.080855 7.828449 32 H 7.816578 8.237393 7.946249 7.190173 6.713541 33 H 9.007354 9.956190 10.000898 9.101423 8.059677 34 H 5.046574 5.934544 5.777276 4.666914 3.478941 35 H 6.794381 8.061014 8.382160 7.524744 6.151702 36 H 2.940029 4.261148 5.277634 5.288847 4.288991 37 H 1.085450 2.135611 3.391015 3.878839 3.406690 38 H 2.149688 1.085103 2.159667 3.413232 3.878171 39 H 3.878829 3.413588 2.159066 1.085221 2.150578 40 H 3.400272 3.877748 3.395855 2.144994 1.084673 41 H 8.192170 8.971590 8.587598 7.322878 6.355728 42 H 11.867950 12.850048 12.671950 11.474711 10.372038 43 H 11.004259 12.153488 12.251594 11.213369 9.962386 44 H 7.010468 8.161815 8.477225 7.716491 6.490634 45 H 5.332554 6.426965 6.729516 6.028009 4.848467 46 H 6.429826 7.412210 7.278621 6.114948 4.885737 47 H 6.820565 7.973638 8.111416 7.133187 5.819480 48 H 7.827334 8.922919 8.906041 7.784526 6.506262 26 27 28 29 30 26 C 0.000000 27 C 1.394817 0.000000 28 C 2.409301 1.387513 0.000000 29 C 2.827095 2.431433 1.387964 0.000000 30 C 2.445046 2.789273 2.385746 1.391788 0.000000 31 C 1.396586 2.382803 2.727119 2.397544 1.386546 32 H 5.526933 5.442107 6.227021 7.012059 7.078628 33 H 3.008989 3.468593 3.834673 3.830802 3.408307 34 H 3.192758 3.611103 4.997946 5.878416 5.632819 35 H 2.762216 4.047029 5.009357 5.064130 4.105871 36 H 7.278666 8.297574 9.593677 10.023896 9.203702 37 H 8.279849 9.086412 10.459010 11.106740 10.464327 38 H 9.983669 10.555485 11.940836 12.774308 12.314425 39 H 8.082005 8.110529 9.395501 10.533774 10.518772 40 H 5.845932 6.077426 7.422799 8.433442 8.273537 41 H 2.147283 1.083010 2.149367 3.407502 3.872192 42 H 3.911579 3.408245 2.150015 1.084690 2.165376 43 H 3.413256 3.873658 3.383881 2.165409 1.084903 44 H 2.734326 3.972627 4.900731 4.950289 4.020112 45 H 3.452426 4.467859 5.685222 6.105964 5.408217 46 H 3.332254 3.684845 4.787688 5.496218 5.265165 47 H 4.009360 4.745974 5.678554 6.005122 5.439624 48 H 2.664111 3.202571 3.964980 4.286719 3.893395 31 32 33 34 35 31 C 0.000000 32 H 6.385845 0.000000 33 H 2.963725 4.161934 0.000000 34 H 4.429264 4.944216 4.899510 0.000000 35 H 2.825968 7.099692 4.730656 3.486026 0.000000 36 H 7.834030 8.717038 8.516994 5.192274 5.216266 37 H 9.084208 8.288876 9.194042 5.577775 6.810231 38 H 10.969122 8.989933 10.797406 6.957805 8.932939 39 H 9.379073 7.232869 9.371256 4.962437 8.062195 40 H 7.079028 6.363773 7.475990 2.705515 5.606480 41 H 3.371265 5.084067 4.047979 3.173693 4.529047 42 H 3.392024 7.773196 4.593088 6.933725 6.073758 43 H 2.137859 7.882092 3.943698 6.553971 4.578252 44 H 2.788118 5.163014 2.702582 3.638351 2.572662 45 H 4.090676 4.603415 3.800148 2.548729 3.049637 46 H 4.266447 7.302354 6.140744 2.633915 3.063449 47 H 4.438481 8.523188 6.743982 3.881341 2.516424 48 H 3.085774 7.768816 5.610492 3.729188 2.482388 36 37 38 39 40 36 H 0.000000 37 H 2.326449 0.000000 38 H 4.727359 2.462904 0.000000 39 H 6.302411 4.964005 4.307705 0.000000 40 H 4.755564 4.302313 4.962824 2.477876 0.000000 41 H 8.194497 8.749656 10.012931 7.259660 5.388329 42 H 11.091745 12.191351 13.845495 11.510183 9.455517 43 H 9.717942 11.113510 13.068516 11.485585 9.196113 44 H 5.988457 7.017718 8.964218 8.239478 6.064832 45 H 4.787338 5.431829 7.241378 6.609533 4.557937 46 H 5.811039 6.871701 8.442158 6.337351 3.994893 47 H 5.423102 7.015539 8.911711 7.542552 5.142481 48 H 6.727136 8.116551 9.918582 8.041685 5.655690 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.956645 2.523475 0.000000 44 H 4.462781 5.946309 4.498020 0.000000 45 H 4.545566 7.161309 6.059808 1.772830 0.000000 46 H 3.519490 6.460730 6.102116 4.763296 4.401048 47 H 4.911218 6.929137 6.023369 4.917911 4.842828 48 H 3.554535 5.192476 4.596750 4.421816 4.742429 46 47 48 46 H 0.000000 47 H 1.776308 0.000000 48 H 1.774109 1.773284 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330133 0.0738536 0.0660806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5626893085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.5083185482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.005339 0.001025 0.002819 Rot= 1.000000 0.000135 -0.000144 -0.000050 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3091 1474. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25987316 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000007099 -0.000132356 2 9 -0.000326185 -0.000116459 0.000061662 3 9 -0.000285847 0.000093258 0.000131814 4 8 -0.000640513 -0.000125238 0.000453433 5 7 -0.000272223 -0.000633396 0.000128723 6 7 -0.000048672 0.000073689 -0.000155286 7 7 -0.000280952 -0.000233760 0.000093444 8 7 0.000077243 0.000064864 -0.000241185 9 7 -0.000266552 0.000120438 -0.000120904 10 6 0.000123637 0.000139499 -0.000073243 11 6 0.000158076 0.000350382 0.000159085 12 6 0.000309126 0.000048807 0.000026775 13 6 0.000052475 0.000075795 0.000200913 14 6 0.000473773 0.000115625 0.000059122 15 6 0.000004888 -0.000007061 0.000066073 16 6 -0.000110409 0.000006460 0.000010168 17 6 0.000033896 0.000093022 0.000089685 18 6 0.000123164 -0.000099815 -0.000109316 19 6 0.000457880 -0.000206919 0.000186400 20 6 0.000096823 -0.000034427 0.000026884 21 6 0.000130454 -0.000092636 -0.000205145 22 6 0.000060506 -0.000005446 -0.000302969 23 6 -0.000072965 0.000015234 0.000087944 24 6 -0.000262705 0.000093522 0.000170410 25 6 -0.000168819 0.000061047 0.000084874 26 6 0.000060790 -0.000041940 -0.000147750 27 6 -0.000058669 -0.000096871 -0.000016814 28 6 0.000207434 -0.000033549 -0.000180210 29 6 0.000093629 -0.000036608 -0.000039748 30 6 0.000004910 -0.000054833 0.000079016 31 6 0.000184894 0.000076255 -0.000112235 32 1 -0.000000866 0.000008828 -0.000003723 33 1 0.000030119 -0.000028712 -0.000125882 34 1 0.000100694 0.000126054 -0.000190314 35 1 -0.000087474 0.000237277 -0.000170485 36 1 0.000019096 0.000009524 -0.000015859 37 1 -0.000047892 0.000062107 -0.000031706 38 1 0.000088005 -0.000039810 0.000022267 39 1 0.000023073 -0.000003834 0.000081065 40 1 -0.000053492 0.000054063 -0.000022545 41 1 -0.000020625 0.000068308 0.000038093 42 1 0.000035758 -0.000023926 0.000026274 43 1 -0.000042661 -0.000000108 0.000024955 44 1 0.000035899 0.000034944 -0.000098982 45 1 0.000011950 -0.000069848 0.000154969 46 1 0.000025253 0.000050423 0.000002748 47 1 -0.000025295 -0.000083192 0.000011463 48 1 0.000049018 -0.000003935 0.000018397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640513 RMS 0.000155262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736619 RMS 0.000128085 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.85D-04 DEPred=-1.83D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.5227D-01 4.0001D-01 Trust test= 1.01D+00 RLast= 1.33D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00331 0.00661 0.00769 0.00887 Eigenvalues --- 0.01140 0.01204 0.01308 0.01522 0.01688 Eigenvalues --- 0.01702 0.01710 0.01802 0.01804 0.02011 Eigenvalues --- 0.02052 0.02066 0.02127 0.02134 0.02154 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02201 Eigenvalues --- 0.02204 0.02216 0.02222 0.02231 0.02239 Eigenvalues --- 0.02242 0.02256 0.02272 0.02357 0.02466 Eigenvalues --- 0.02515 0.02534 0.02611 0.04350 0.04569 Eigenvalues --- 0.05017 0.05389 0.05545 0.05607 0.05627 Eigenvalues --- 0.05905 0.06718 0.07501 0.09423 0.12553 Eigenvalues --- 0.15656 0.15891 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16113 0.16562 Eigenvalues --- 0.17243 0.19141 0.21028 0.21932 0.22004 Eigenvalues --- 0.22401 0.22846 0.23291 0.23499 0.23706 Eigenvalues --- 0.23817 0.24168 0.24592 0.24829 0.24980 Eigenvalues --- 0.24989 0.24995 0.25000 0.25000 0.25175 Eigenvalues --- 0.26246 0.27323 0.28706 0.29194 0.29953 Eigenvalues --- 0.30660 0.31797 0.33186 0.34324 0.34440 Eigenvalues --- 0.34456 0.34579 0.34671 0.34890 0.35281 Eigenvalues --- 0.35359 0.35360 0.35391 0.35424 0.35436 Eigenvalues --- 0.35637 0.35868 0.35893 0.35911 0.36105 Eigenvalues --- 0.38980 0.39531 0.40986 0.41573 0.42323 Eigenvalues --- 0.42985 0.43101 0.44535 0.45337 0.45502 Eigenvalues --- 0.46555 0.46683 0.46857 0.46876 0.47475 Eigenvalues --- 0.47754 0.47859 0.48028 0.49334 0.51988 Eigenvalues --- 0.52284 0.53420 0.54246 0.56114 0.59363 Eigenvalues --- 0.62977 0.64266 1.25978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.28552957D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45533 0.28448 0.13164 -0.08203 0.21059 Iteration 1 RMS(Cart)= 0.01298785 RMS(Int)= 0.00003763 Iteration 2 RMS(Cart)= 0.00006466 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28171 -0.00013 0.00045 -0.00095 -0.00051 3.28120 R2 3.24110 0.00012 0.00004 0.00039 0.00044 3.24154 R3 2.56232 0.00027 0.00012 0.00037 0.00049 2.56281 R4 2.54315 -0.00033 -0.00039 -0.00018 -0.00057 2.54258 R5 2.65454 -0.00038 -0.00038 -0.00032 -0.00070 2.65384 R6 1.84857 -0.00024 -0.00029 0.00000 -0.00028 1.84828 R7 2.54975 -0.00007 0.00022 -0.00068 -0.00046 2.54930 R8 2.54184 0.00014 0.00014 0.00037 0.00051 2.54235 R9 2.72554 -0.00041 -0.00013 -0.00092 -0.00105 2.72449 R10 2.49705 0.00005 -0.00004 0.00008 0.00004 2.49709 R11 2.56688 -0.00016 0.00001 -0.00029 -0.00028 2.56660 R12 2.49745 -0.00025 -0.00003 -0.00083 -0.00086 2.49658 R13 2.46382 -0.00015 -0.00006 -0.00014 -0.00019 2.46363 R14 2.60076 -0.00014 0.00009 -0.00043 -0.00034 2.60042 R15 2.19830 -0.00030 -0.00001 -0.00025 -0.00025 2.19804 R16 2.04385 -0.00000 0.00005 -0.00019 -0.00014 2.04371 R17 2.04201 0.00006 -0.00001 0.00017 0.00016 2.04217 R18 2.93809 -0.00020 0.00057 -0.00144 -0.00087 2.93722 R19 2.06074 0.00002 -0.00012 0.00039 0.00027 2.06101 R20 2.06154 0.00017 -0.00012 0.00061 0.00049 2.06203 R21 2.95468 -0.00074 0.00085 -0.00290 -0.00205 2.95262 R22 2.87258 0.00006 -0.00001 -0.00010 -0.00011 2.87247 R23 2.89698 -0.00003 -0.00008 0.00007 -0.00001 2.89697 R24 2.83883 -0.00044 0.00069 -0.00193 -0.00124 2.83759 R25 2.06550 0.00025 0.00011 0.00045 0.00055 2.06606 R26 2.06425 -0.00001 -0.00005 0.00001 -0.00004 2.06421 R27 2.06538 0.00007 -0.00005 0.00031 0.00026 2.06564 R28 2.06571 -0.00002 0.00008 -0.00019 -0.00011 2.06560 R29 2.59162 0.00009 -0.00012 0.00027 0.00015 2.59177 R30 2.04286 -0.00002 0.00001 -0.00012 -0.00011 2.04275 R31 2.77209 -0.00003 0.00002 -0.00007 -0.00005 2.77204 R32 2.70041 0.00021 -0.00008 0.00065 0.00058 2.70099 R33 2.65171 -0.00024 0.00007 -0.00068 -0.00061 2.65110 R34 2.65134 -0.00030 0.00016 -0.00095 -0.00079 2.65056 R35 2.61893 0.00004 -0.00011 0.00026 0.00015 2.61909 R36 2.05120 0.00005 0.00001 0.00013 0.00015 2.05135 R37 2.65136 -0.00022 0.00014 -0.00077 -0.00063 2.65073 R38 2.05055 0.00001 0.00003 -0.00003 0.00001 2.05055 R39 2.64963 -0.00017 0.00005 -0.00050 -0.00045 2.64917 R40 2.62035 0.00007 -0.00012 0.00036 0.00023 2.62058 R41 2.05077 -0.00001 0.00005 -0.00012 -0.00007 2.05070 R42 2.04974 0.00002 -0.00002 0.00006 0.00004 2.04978 R43 2.63582 -0.00007 0.00006 -0.00033 -0.00028 2.63554 R44 2.63916 0.00002 -0.00014 0.00022 0.00008 2.63924 R45 2.62202 0.00002 0.00011 -0.00015 -0.00004 2.62198 R46 2.04659 -0.00004 0.00000 -0.00006 -0.00006 2.04653 R47 2.62287 -0.00009 0.00017 -0.00039 -0.00022 2.62265 R48 2.63010 0.00007 -0.00006 0.00024 0.00019 2.63028 R49 2.04977 -0.00003 0.00003 -0.00013 -0.00009 2.04967 R50 2.62019 -0.00008 0.00001 -0.00018 -0.00017 2.62002 R51 2.05017 0.00002 0.00000 0.00006 0.00006 2.05023 A1 1.56420 -0.00016 0.00029 -0.00088 -0.00059 1.56360 A2 1.85123 0.00008 -0.00071 0.00234 0.00164 1.85287 A3 1.91576 -0.00009 -0.00050 0.00094 0.00044 1.91621 A4 2.10857 0.00018 -0.00037 0.00051 0.00015 2.10872 A5 2.25406 -0.00008 0.00075 -0.00115 -0.00040 2.25366 A6 1.78555 0.00005 0.00075 -0.00184 -0.00109 1.78446 A7 1.78391 0.00013 0.00057 -0.00118 -0.00062 1.78330 A8 1.96190 -0.00005 0.00031 -0.00039 -0.00007 1.96183 A9 2.01172 -0.00008 -0.00077 0.00194 0.00116 2.01288 A10 2.12108 0.00005 0.00044 -0.00101 -0.00057 2.12051 A11 2.15036 0.00003 0.00033 -0.00091 -0.00058 2.14978 A12 1.92776 -0.00000 -0.00004 0.00015 0.00011 1.92787 A13 2.14358 0.00005 -0.00023 0.00074 0.00052 2.14410 A14 2.21179 -0.00004 0.00026 -0.00087 -0.00061 2.21119 A15 1.94243 -0.00002 -0.00027 0.00058 0.00031 1.94274 A16 1.90566 -0.00002 0.00068 -0.00110 -0.00042 1.90524 A17 1.86361 0.00001 -0.00043 0.00008 -0.00035 1.86326 A18 1.93497 0.00001 0.00001 -0.00009 -0.00007 1.93490 A19 1.91778 -0.00003 0.00022 -0.00063 -0.00041 1.91737 A20 1.89753 0.00004 -0.00023 0.00118 0.00095 1.89848 A21 1.91743 -0.00017 0.00037 -0.00119 -0.00082 1.91660 A22 1.93110 -0.00009 0.00117 -0.00236 -0.00118 1.92992 A23 1.87186 0.00020 -0.00046 0.00148 0.00102 1.87288 A24 1.91109 0.00007 0.00056 -0.00075 -0.00019 1.91090 A25 1.90116 0.00023 -0.00020 0.00206 0.00187 1.90303 A26 1.93068 -0.00024 -0.00149 0.00085 -0.00063 1.93005 A27 1.93949 0.00019 -0.00045 0.00056 0.00010 1.93959 A28 1.91636 -0.00038 0.00227 -0.00500 -0.00274 1.91363 A29 1.88978 -0.00000 -0.00096 0.00116 0.00020 1.88999 A30 1.91489 -0.00000 0.00049 -0.00157 -0.00108 1.91380 A31 1.90886 -0.00003 -0.00072 0.00218 0.00146 1.91032 A32 1.89371 0.00023 -0.00066 0.00280 0.00214 1.89585 A33 1.92126 -0.00008 -0.00017 -0.00050 -0.00067 1.92058 A34 1.92916 0.00007 0.00009 0.00064 0.00073 1.92989 A35 1.92795 -0.00000 -0.00013 0.00013 0.00000 1.92795 A36 1.89803 0.00000 0.00020 -0.00023 -0.00004 1.89799 A37 1.89436 0.00000 -0.00004 -0.00036 -0.00040 1.89396 A38 1.89230 0.00001 0.00006 0.00032 0.00037 1.89267 A39 1.98141 0.00022 -0.00050 0.00117 0.00067 1.98207 A40 2.15188 0.00043 -0.00088 0.00222 0.00134 2.15323 A41 2.14989 -0.00065 0.00136 -0.00336 -0.00200 2.14788 A42 1.92660 0.00004 -0.00021 0.00060 0.00040 1.92700 A43 2.10896 -0.00001 0.00031 -0.00046 -0.00016 2.10880 A44 2.24734 -0.00002 -0.00014 -0.00011 -0.00026 2.24708 A45 1.99054 -0.00004 0.00011 -0.00049 -0.00038 1.99017 A46 2.08370 0.00001 0.00001 0.00013 0.00014 2.08384 A47 2.20887 0.00003 -0.00012 0.00036 0.00024 2.20912 A48 2.11558 0.00004 -0.00006 0.00032 0.00027 2.11584 A49 2.08940 0.00003 0.00000 0.00017 0.00017 2.08957 A50 2.07820 -0.00007 0.00005 -0.00049 -0.00044 2.07777 A51 2.10690 0.00005 -0.00005 0.00033 0.00027 2.10717 A52 2.09790 -0.00009 0.00002 -0.00060 -0.00057 2.09733 A53 2.07822 0.00003 0.00002 0.00026 0.00029 2.07851 A54 2.08856 0.00010 -0.00000 0.00048 0.00048 2.08904 A55 2.10179 0.00005 0.00001 0.00048 0.00050 2.10229 A56 2.09279 -0.00015 -0.00001 -0.00097 -0.00098 2.09181 A57 2.09207 0.00013 -0.00002 0.00053 0.00051 2.09258 A58 2.09375 0.00009 -0.00003 0.00056 0.00053 2.09428 A59 2.09736 -0.00022 0.00004 -0.00109 -0.00104 2.09631 A60 2.08820 0.00015 -0.00002 0.00078 0.00076 2.08896 A61 2.09299 -0.00016 0.00000 -0.00098 -0.00098 2.09201 A62 2.10199 0.00001 0.00002 0.00020 0.00022 2.10221 A63 2.10711 -0.00001 -0.00002 -0.00002 -0.00004 2.10707 A64 2.08253 -0.00007 0.00002 -0.00057 -0.00054 2.08199 A65 2.09351 0.00008 -0.00000 0.00059 0.00059 2.09410 A66 2.09969 0.00007 0.00036 -0.00059 -0.00023 2.09946 A67 2.13700 -0.00011 -0.00036 0.00035 -0.00001 2.13699 A68 2.04580 0.00004 0.00006 0.00022 0.00029 2.04609 A69 2.09401 -0.00002 0.00003 -0.00017 -0.00014 2.09387 A70 2.08745 -0.00003 -0.00016 -0.00004 -0.00019 2.08726 A71 2.10171 0.00005 0.00011 0.00021 0.00032 2.10203 A72 2.07095 0.00005 0.00018 -0.00001 0.00018 2.07112 A73 2.07705 -0.00006 0.00005 -0.00029 -0.00023 2.07682 A74 2.13518 0.00001 -0.00024 0.00030 0.00006 2.13524 A75 2.06373 -0.00001 0.00020 -0.00021 -0.00001 2.06372 A76 2.09979 -0.00004 -0.00026 -0.00000 -0.00026 2.09954 A77 2.11966 0.00005 0.00006 0.00021 0.00027 2.11993 A78 2.08213 0.00001 -0.00009 0.00015 0.00006 2.08219 A79 2.11941 0.00004 0.00012 0.00014 0.00026 2.11967 A80 2.08164 -0.00005 -0.00003 -0.00029 -0.00032 2.08132 A81 2.08346 0.00001 -0.00017 0.00045 0.00028 2.08375 A82 2.05413 0.00002 0.00015 -0.00014 0.00000 2.05413 A83 2.14552 -0.00003 0.00003 -0.00029 -0.00026 2.14526 A84 3.14308 -0.00018 -0.00272 -0.00331 -0.00603 3.13705 A85 3.14208 0.00004 0.00223 -0.00143 0.00081 3.14289 D1 -0.00017 0.00004 0.00316 -0.00359 -0.00043 -0.00059 D2 3.13668 0.00007 0.00023 0.00155 0.00179 3.13846 D3 0.00886 -0.00006 -0.00269 0.00232 -0.00037 0.00849 D4 -3.10929 -0.00001 -0.00095 0.00134 0.00039 -3.10890 D5 1.26474 -0.00015 -0.00619 0.00424 -0.00195 1.26279 D6 -0.84742 -0.00008 -0.00790 0.00749 -0.00041 -0.84784 D7 -2.95461 0.00015 -0.00649 0.00691 0.00042 -2.95420 D8 0.01000 -0.00001 -0.00022 0.00013 -0.00009 0.00991 D9 3.05575 0.00002 -0.00122 0.00304 0.00180 3.05755 D10 -0.01215 0.00002 0.00006 0.00031 0.00037 -0.01178 D11 3.14019 -0.00004 -0.00004 -0.00172 -0.00175 3.13843 D12 -3.04757 -0.00003 0.00129 -0.00305 -0.00177 -3.04934 D13 0.10477 -0.00009 0.00119 -0.00508 -0.00390 0.10087 D14 -1.56962 0.00002 -0.00193 0.00397 0.00203 -1.56759 D15 2.57189 0.00003 -0.00224 0.00445 0.00221 2.57410 D16 0.52327 -0.00001 -0.00208 0.00358 0.00150 0.52477 D17 1.45559 0.00006 -0.00326 0.00766 0.00440 1.45998 D18 -0.68609 0.00007 -0.00356 0.00813 0.00457 -0.68152 D19 -2.73471 0.00003 -0.00341 0.00727 0.00386 -2.73085 D20 -0.00500 -0.00001 0.00032 -0.00054 -0.00022 -0.00523 D21 3.12876 0.00001 -0.00015 0.00045 0.00030 3.12906 D22 -0.00193 0.00002 -0.00029 0.00073 0.00044 -0.00149 D23 -3.13555 0.00001 0.00019 -0.00028 -0.00009 -3.13564 D24 0.00832 -0.00002 0.00013 -0.00060 -0.00048 0.00785 D25 3.13865 0.00005 0.00023 0.00154 0.00176 3.14041 D26 -0.00867 -0.00002 -0.00271 0.00382 0.00110 -0.00756 D27 3.13767 -0.00004 0.00021 -0.00132 -0.00111 3.13656 D28 0.01591 -0.00003 0.00059 -0.00201 -0.00142 0.01450 D29 -3.13733 -0.00002 0.00098 -0.00214 -0.00116 -3.13850 D30 0.92838 0.00015 -0.00425 0.00078 -0.00346 0.92492 D31 3.05253 -0.00002 -0.00218 -0.00338 -0.00557 3.04697 D32 -1.11725 -0.00012 -0.00379 -0.00152 -0.00531 -1.12255 D33 3.05310 0.00012 -0.00356 -0.00028 -0.00383 3.04927 D34 -1.10592 -0.00005 -0.00149 -0.00445 -0.00594 -1.11186 D35 1.00748 -0.00016 -0.00310 -0.00258 -0.00568 1.00181 D36 -1.13212 0.00017 -0.00369 0.00073 -0.00296 -1.13508 D37 0.99204 -0.00000 -0.00163 -0.00344 -0.00507 0.98697 D38 3.10545 -0.00011 -0.00323 -0.00158 -0.00481 3.10064 D39 -1.03917 -0.00005 -0.00168 0.00112 -0.00056 -1.03973 D40 1.08253 -0.00018 0.00017 -0.00387 -0.00370 1.07883 D41 -3.13593 -0.00012 0.00010 -0.00265 -0.00255 -3.13848 D42 3.12810 0.00017 -0.00326 0.00461 0.00134 3.12944 D43 -1.03339 0.00003 -0.00142 -0.00037 -0.00179 -1.03518 D44 1.03134 0.00010 -0.00149 0.00084 -0.00065 1.03069 D45 1.03266 -0.00001 -0.00245 0.00200 -0.00045 1.03221 D46 -3.12882 -0.00014 -0.00060 -0.00298 -0.00359 -3.13241 D47 -1.06410 -0.00008 -0.00067 -0.00177 -0.00244 -1.06654 D48 -0.03066 -0.00015 -0.00922 -0.00341 -0.01263 -0.04329 D49 -3.13087 -0.00022 -0.01134 -0.00293 -0.01427 3.13805 D50 2.04370 -0.00011 -0.00914 -0.00287 -0.01202 2.03168 D51 -1.05651 -0.00018 -0.01126 -0.00240 -0.01366 -1.07017 D52 -2.13811 -0.00002 -0.00950 -0.00196 -0.01146 -2.14957 D53 1.04487 -0.00009 -0.01161 -0.00148 -0.01310 1.03177 D54 1.00826 -0.00017 0.00194 -0.00629 -0.00435 1.00392 D55 3.10538 -0.00017 0.00213 -0.00649 -0.00436 3.10102 D56 -1.08351 -0.00012 0.00218 -0.00560 -0.00342 -1.08693 D57 -1.11430 0.00018 -0.00094 0.00070 -0.00025 -1.11455 D58 0.98281 0.00018 -0.00075 0.00049 -0.00026 0.98255 D59 3.07711 0.00023 -0.00070 0.00139 0.00068 3.07779 D60 3.09367 -0.00008 0.00000 -0.00309 -0.00309 3.09058 D61 -1.09240 -0.00008 0.00019 -0.00330 -0.00310 -1.09550 D62 1.00190 -0.00003 0.00024 -0.00241 -0.00216 0.99974 D63 2.35489 -0.00007 -0.00149 -0.00227 -0.00376 2.35112 D64 -0.79191 -0.00004 -0.00470 0.00336 -0.00134 -0.79324 D65 -1.79193 -0.00008 -0.00025 -0.00587 -0.00612 -1.79805 D66 1.34446 -0.00005 -0.00346 -0.00023 -0.00369 1.34077 D67 0.29259 0.00002 -0.00124 -0.00246 -0.00370 0.28890 D68 -2.85420 0.00005 -0.00445 0.00318 -0.00127 -2.85547 D69 -0.01570 0.00006 0.00180 -0.00073 0.00107 -0.01463 D70 3.13854 0.00005 0.00137 -0.00058 0.00079 3.13932 D71 3.10008 0.00001 -0.00010 0.00033 0.00023 3.10032 D72 -0.02886 -0.00000 -0.00053 0.00048 -0.00005 -0.02891 D73 2.85130 -0.00000 -0.00099 0.00148 0.00048 2.85178 D74 -0.28808 -0.00001 -0.00109 0.00131 0.00023 -0.28786 D75 -0.30355 0.00002 -0.00055 0.00132 0.00077 -0.30277 D76 2.84026 0.00001 -0.00064 0.00116 0.00052 2.84078 D77 3.13270 -0.00001 -0.00019 -0.00024 -0.00042 3.13228 D78 -0.02879 -0.00002 -0.00028 -0.00076 -0.00104 -0.02983 D79 -0.01109 -0.00001 -0.00009 -0.00007 -0.00017 -0.01126 D80 3.11060 -0.00002 -0.00019 -0.00060 -0.00078 3.10982 D81 -3.13612 0.00001 0.00016 0.00033 0.00048 -3.13564 D82 -0.00313 0.00002 0.00004 0.00082 0.00086 -0.00226 D83 0.00764 0.00001 0.00006 0.00017 0.00023 0.00787 D84 3.14063 0.00001 -0.00005 0.00066 0.00061 3.14124 D85 0.00694 -0.00000 0.00005 -0.00013 -0.00008 0.00686 D86 3.13837 -0.00000 0.00002 -0.00030 -0.00028 3.13809 D87 -3.11497 0.00001 0.00015 0.00040 0.00054 -3.11443 D88 0.01646 0.00001 0.00012 0.00022 0.00034 0.01679 D89 3.13869 0.00000 0.00010 0.00001 0.00011 3.13880 D90 0.00075 0.00001 0.00002 0.00025 0.00027 0.00102 D91 0.00721 0.00001 0.00013 0.00018 0.00030 0.00751 D92 -3.13073 0.00001 0.00005 0.00041 0.00046 -3.13027 D93 3.14110 -0.00000 -0.00013 0.00008 -0.00004 3.14105 D94 0.00323 -0.00001 -0.00009 -0.00031 -0.00040 0.00283 D95 -0.00416 -0.00000 -0.00005 -0.00016 -0.00020 -0.00436 D96 3.14116 -0.00001 -0.00001 -0.00055 -0.00056 3.14060 D97 -0.00010 -0.00000 0.00000 -0.00005 -0.00005 -0.00015 D98 -3.13305 -0.00001 0.00011 -0.00054 -0.00043 -3.13347 D99 3.13775 0.00000 -0.00003 0.00034 0.00031 3.13805 D100 0.00480 -0.00000 0.00008 -0.00015 -0.00007 0.00473 D101 -3.10140 -0.00002 -0.00043 -0.00026 -0.00068 -3.10208 D102 0.03349 -0.00006 -0.00129 -0.00078 -0.00207 0.03142 D103 0.00092 0.00004 0.00157 -0.00071 0.00086 0.00179 D104 3.13581 0.00000 0.00071 -0.00123 -0.00052 3.13529 D105 -0.02852 -0.00010 -0.00127 -0.00093 -0.00220 -0.03072 D106 3.09956 0.00004 0.00044 0.00080 0.00124 3.10081 D107 -3.12993 -0.00017 -0.00333 -0.00045 -0.00378 -3.13372 D108 -0.00186 -0.00003 -0.00161 0.00128 -0.00033 -0.00219 D109 3.13955 -0.00001 -0.00055 0.00038 -0.00017 3.13938 D110 0.00054 -0.00002 -0.00047 -0.00021 -0.00067 -0.00014 D111 0.00471 0.00003 0.00032 0.00091 0.00123 0.00594 D112 -3.13430 0.00002 0.00041 0.00032 0.00072 -3.13357 D113 -3.14013 -0.00002 -0.00061 0.00001 -0.00060 -3.14073 D114 0.00036 0.00001 0.00015 -0.00025 -0.00010 0.00027 D115 -0.00112 -0.00001 -0.00070 0.00061 -0.00009 -0.00122 D116 3.13937 0.00001 0.00007 0.00034 0.00041 3.13978 D117 0.00022 0.00003 0.00069 -0.00006 0.00063 0.00084 D118 3.14053 0.00006 0.00121 0.00007 0.00128 -3.14137 D119 -3.14026 -0.00000 -0.00009 0.00021 0.00012 -3.14014 D120 0.00005 0.00003 0.00044 0.00033 0.00077 0.00082 D121 3.12959 0.00013 0.00217 0.00080 0.00298 3.13256 D122 0.00130 -0.00001 0.00048 -0.00091 -0.00042 0.00088 D123 -0.01075 0.00010 0.00166 0.00068 0.00234 -0.00842 D124 -3.13904 -0.00004 -0.00003 -0.00103 -0.00106 -3.14010 Item Value Threshold Converged? Maximum Force 0.000737 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.059239 0.000006 NO RMS Displacement 0.012992 0.000004 NO Predicted change in Energy=-2.014274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002912 7.966435 6.696157 2 9 0 -2.033447 10.784157 2.816840 3 9 0 2.456317 9.497223 0.050073 4 8 0 1.041324 8.392614 4.495384 5 7 0 1.089964 11.141718 5.110070 6 7 0 2.092646 10.847365 5.963220 7 7 0 2.743054 12.437299 4.488267 8 7 0 -0.529617 7.368888 6.472169 9 7 0 3.825958 4.300133 11.918390 10 6 0 3.056506 11.651845 5.551036 11 6 0 1.496131 12.080719 4.236414 12 6 0 -0.147259 10.402171 5.140967 13 6 0 -0.091253 9.167870 4.197973 14 6 0 -1.394773 8.323169 4.367097 15 6 0 -1.386704 7.102744 3.439400 16 6 0 -1.522531 7.872277 5.793678 17 6 0 -2.205247 7.282830 8.052191 18 6 0 -0.888494 7.036207 7.758303 19 6 0 3.028459 4.766242 11.211519 20 6 0 0.114992 6.459375 8.659460 21 6 0 -0.088422 6.423654 10.047078 22 6 0 0.861790 5.866250 10.888081 23 6 0 2.044080 5.339009 10.347900 24 6 0 2.263136 5.377297 8.963768 25 6 0 1.303526 5.933900 8.131648 26 6 0 0.052750 9.646763 2.762539 27 6 0 1.196051 9.333490 2.027811 28 6 0 1.341695 9.813414 0.734134 29 6 0 0.380929 10.608003 0.124480 30 6 0 -0.765504 10.926379 0.846750 31 6 0 -0.908718 10.445190 2.139114 32 1 0 4.020250 11.676343 6.041145 33 1 0 0.858226 12.470300 3.455929 34 1 0 0.854008 7.953237 5.348895 35 1 0 -2.249926 8.959575 4.124138 36 1 0 -2.743179 7.081951 8.968046 37 1 0 -0.988235 6.851738 10.477719 38 1 0 0.701239 5.843938 11.961011 39 1 0 3.179640 4.969074 8.550242 40 1 0 1.464725 5.959194 7.059295 41 1 0 1.968938 8.721620 2.476254 42 1 0 0.529775 10.966564 -0.888299 43 1 0 -1.549654 11.543497 0.420890 44 1 0 -0.967747 11.065335 4.864375 45 1 0 -0.292462 10.074846 6.171716 46 1 0 -0.507135 6.486562 3.639073 47 1 0 -2.282928 6.496445 3.594430 48 1 0 -1.359317 7.418168 2.393188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.891678 0.000000 3 F 8.735956 5.428552 0.000000 4 O 4.623945 4.241604 4.794075 0.000000 5 N 5.417539 3.891330 5.493164 2.817406 0.000000 6 N 5.899294 5.189253 6.076220 3.047233 1.349029 7 N 7.607860 5.323674 5.331400 4.388099 2.190405 8 N 2.554294 5.223695 7.395197 2.724619 4.325807 9 N 9.345959 12.617979 13.028531 8.922086 10.032257 10 C 7.184016 5.842630 5.938283 3.974663 2.078934 11 C 6.574121 4.019227 5.012171 3.725056 1.345351 12 C 4.062780 3.017480 5.789192 2.422360 1.441737 13 C 4.020214 2.879588 4.878900 1.404353 2.474525 14 C 2.852698 2.977862 5.903050 2.440461 3.830162 15 C 3.736917 3.789282 5.655960 2.945197 5.023777 16 C 1.736335 4.195431 7.173610 2.920560 4.240483 17 C 1.715347 6.300611 9.521954 4.941934 5.865621 18 C 2.542488 6.306830 8.755637 4.026248 5.270926 19 C 8.185791 11.502557 12.136202 7.887062 9.035050 20 C 3.980843 7.579956 9.425067 4.683486 5.955928 21 C 4.701393 8.664494 10.763951 5.997870 6.929847 22 C 6.076094 9.884995 11.540750 6.876141 7.827390 23 C 6.760971 10.148533 11.113323 6.676973 7.875064 24 C 6.291022 9.245511 9.821663 5.527333 7.032486 25 C 4.973654 7.931429 8.907191 4.397322 6.024692 26 C 5.256798 2.376727 3.627254 2.356464 2.970119 27 C 6.426008 3.627211 2.350857 2.645393 3.575089 28 C 7.604778 4.083086 1.345474 4.031860 4.580018 29 C 7.849534 3.620641 2.355123 4.944579 5.063959 30 C 6.926964 2.347160 3.613490 4.795531 4.654571 31 C 5.594328 1.356181 4.072615 3.683441 3.647802 32 H 7.969772 6.916602 6.564099 4.695344 3.120785 33 H 6.759605 3.407828 4.795095 4.212068 2.134248 34 H 4.085477 4.771038 5.747069 0.978069 3.206107 35 H 2.858076 2.254992 6.247864 3.360297 4.109584 36 H 2.451785 7.214387 10.601818 6.003749 6.786654 37 H 4.427379 8.674413 11.295987 6.502441 7.178753 38 H 6.778231 10.747099 12.581623 7.896012 8.669082 39 H 7.116583 9.688310 9.658168 5.721442 7.369061 40 H 4.911279 7.315456 7.913918 3.560118 5.549637 41 H 6.564844 4.515434 2.593348 2.246241 3.683267 42 H 8.888455 4.509039 2.598282 5.989236 6.027016 43 H 7.367924 2.559537 4.513596 5.765651 5.396056 44 H 4.135276 2.325335 6.112340 3.363920 2.073734 45 H 3.473755 3.845691 6.735276 2.723780 2.043627 46 H 4.214818 4.634115 5.543199 2.600774 5.136637 47 H 3.507130 4.364786 6.635328 3.931644 5.937350 48 H 4.638700 3.458874 4.936773 3.336442 5.219698 6 7 8 9 10 6 N 0.000000 7 N 2.264158 0.000000 8 N 4.385783 6.350987 0.000000 9 N 9.018573 11.072167 7.619030 0.000000 10 C 1.321404 1.358186 5.661491 9.756174 0.000000 11 C 2.204281 1.321134 5.594963 11.179373 2.084930 12 C 2.427235 3.594672 3.334532 9.947602 3.463228 13 C 3.272036 4.336673 2.932655 9.931981 4.231938 14 C 4.591434 5.836297 2.467889 10.023117 5.682928 15 C 5.700678 6.827335 3.162771 10.340200 6.700406 16 C 4.685018 6.382690 1.303698 8.881365 5.942355 17 C 5.961677 7.984722 2.304693 7.760116 7.282177 18 C 5.160857 7.283754 1.376085 6.857002 6.460585 19 C 8.087054 10.204347 6.472643 1.163154 8.913662 20 C 5.516818 7.748622 2.454990 5.390197 6.728785 21 C 6.403450 8.664962 3.723989 4.830478 7.578849 22 C 7.112015 9.363518 4.867670 3.507214 8.171532 23 C 7.040580 9.230904 5.075985 2.592449 7.992922 24 C 6.241313 8.372817 4.239572 3.511764 7.186524 25 C 5.428345 7.592145 2.858929 4.834385 6.513631 26 C 3.980827 4.242990 4.391950 11.254029 4.562742 27 C 4.310817 4.252139 5.156540 11.405027 4.609682 28 C 5.382966 4.789790 6.511725 12.714378 5.433502 29 C 6.089183 5.288534 7.184296 13.811363 6.139692 30 C 5.861189 5.277642 6.660084 13.695615 6.104454 31 C 4.877880 4.777285 5.327543 12.482512 5.368447 32 H 2.099746 2.149818 6.280226 9.433357 1.081485 33 H 3.231752 2.149275 6.086724 12.131459 3.145119 34 H 3.207428 4.941253 1.875535 8.083064 4.309472 35 H 5.079755 6.095654 3.317077 10.925984 6.119033 36 H 6.825871 8.879579 3.348370 7.719883 8.136106 37 H 6.770344 8.999697 4.064751 5.635838 7.979546 38 H 7.933712 10.172675 5.828196 3.485545 8.964756 39 H 6.513719 8.512616 4.882221 3.494228 7.325969 40 H 5.048750 7.085912 2.511843 5.651435 6.100400 41 H 4.085711 4.295780 4.903061 10.590185 4.384439 42 H 7.028520 5.997427 8.260877 14.809370 6.951188 43 H 6.668462 5.980784 7.421982 14.613557 6.895422 44 H 3.258984 3.974139 4.054710 10.886078 4.124330 45 H 2.515750 4.198755 2.732896 9.128689 3.753366 46 H 5.583648 6.833457 2.967396 9.597044 6.560128 47 H 6.609639 7.832827 3.480897 10.556069 7.675676 48 H 6.034946 6.812524 4.162802 11.284445 6.884440 11 12 13 14 15 11 C 0.000000 12 C 2.517235 0.000000 13 C 3.317523 1.554308 0.000000 14 C 4.742741 2.545077 1.562461 0.000000 15 C 5.807427 3.913793 2.553110 1.533012 0.000000 16 C 5.408177 2.952587 2.504674 1.501586 2.480576 17 C 7.161012 4.737175 4.783026 3.913961 4.688313 18 C 6.598276 4.327770 4.225580 3.662358 4.348053 19 C 10.222607 8.871329 8.848546 8.891728 9.238979 20 C 7.284943 5.290956 5.223347 4.917062 5.469739 21 C 8.262991 6.316802 6.460864 6.130000 6.768169 22 C 9.125058 7.390675 7.521072 7.324736 7.878292 23 C 9.115985 7.586154 7.552578 7.516710 7.912548 24 C 8.238449 6.758193 6.528736 6.571746 6.842305 25 C 7.279652 5.569057 5.279940 5.211647 5.533599 26 C 3.190580 2.503511 1.520048 2.534133 3.000367 27 C 3.537689 3.555039 2.528672 3.633920 3.693160 28 C 4.174983 4.688688 3.803715 4.786179 4.702165 29 C 4.507834 5.048414 4.346295 5.135502 5.138099 30 C 4.235247 4.370048 3.844173 4.423293 4.661320 31 C 3.585655 3.097223 2.557087 3.114984 3.618171 32 H 3.129177 4.449939 5.156954 6.585490 7.544669 33 H 1.080672 2.850878 3.515421 4.806758 5.818131 34 H 4.322736 2.653874 1.921841 2.481490 3.064360 35 H 4.877201 2.745221 2.169955 1.093310 2.159129 36 H 8.083797 5.692907 5.842718 4.952529 5.692660 37 H 8.512826 6.464807 6.753092 6.298419 7.054056 38 H 9.959854 8.246844 8.481823 8.258776 8.863518 39 H 8.486390 7.225646 6.875382 7.047972 7.178074 40 H 6.741121 5.100835 4.572071 4.583998 4.747841 41 H 3.821683 3.795160 2.721736 3.879253 3.848213 42 H 5.332717 6.093354 5.430575 6.189557 6.109909 43 H 4.911582 5.054549 4.694347 5.095787 5.371987 44 H 2.737889 1.090637 2.193788 2.819417 4.231809 45 H 3.311795 1.091178 2.181456 2.745925 4.182858 46 H 5.971976 4.209180 2.770332 2.165883 1.092334 47 H 6.773297 4.712490 3.507736 2.173191 1.093092 48 H 5.769788 4.233634 2.815438 2.171774 1.093070 16 17 18 19 20 16 C 0.000000 17 C 2.431960 0.000000 18 C 2.227278 1.371507 0.000000 19 C 7.727351 6.611070 5.693853 0.000000 20 C 3.590331 2.535815 1.466902 4.227055 0.000000 21 C 4.716629 3.032937 2.500766 3.717242 1.402903 22 C 5.971772 4.410860 3.771976 2.451344 2.424098 23 C 6.314990 5.206294 4.264561 1.429301 2.797755 24 C 5.532239 4.942517 3.760039 2.451835 2.424463 25 C 4.148494 3.759975 2.481817 3.718122 1.402613 26 C 3.849431 6.218291 5.714771 10.200961 6.703506 27 C 4.869043 7.215759 6.516239 10.419115 7.308077 28 C 6.129501 8.516960 7.875631 11.751370 8.692823 29 C 6.576257 8.977398 8.523169 12.808513 9.493562 30 C 5.862826 8.201627 7.932095 12.640011 9.042557 31 C 4.511373 6.829786 6.572431 11.404400 7.710357 32 H 6.727152 7.880613 6.969595 8.687111 7.023060 33 H 5.681099 7.577620 7.147784 11.145025 7.985008 34 H 2.419158 4.137185 3.111673 7.018229 3.706429 35 H 2.121011 4.271191 4.331281 9.781429 5.693240 36 H 3.491590 1.080978 2.214820 6.611164 2.941422 37 H 4.823609 2.747752 2.727490 4.584931 2.162665 38 H 6.862602 5.079069 4.648818 2.671914 3.409206 39 H 6.175568 5.882051 4.631405 2.673273 3.409545 40 H 3.766347 4.025735 2.680710 4.594493 2.152322 41 H 4.890506 7.112314 6.237434 9.647407 6.840096 42 H 7.644305 10.049010 9.603277 13.823640 10.566291 43 H 6.507338 8.764693 8.636575 13.539866 9.823105 44 H 3.371499 5.099109 4.961348 9.794614 6.065464 45 H 2.550939 3.871729 3.479345 8.037998 4.407553 46 H 2.755642 4.795126 4.173200 8.532400 5.058860 47 H 2.703297 4.527259 4.424209 9.445871 5.604099 48 H 3.434558 5.723481 5.399262 10.200405 6.508383 21 22 23 24 25 21 C 0.000000 22 C 1.385961 0.000000 23 C 2.411330 1.402707 0.000000 24 C 2.792534 2.430190 1.401882 0.000000 25 C 2.417903 2.792424 2.411243 1.386752 0.000000 26 C 7.966987 8.998403 8.947617 7.846616 6.646587 27 C 8.627031 9.520392 9.268167 8.055906 6.987530 28 C 10.013323 10.904726 10.627236 9.394416 8.353160 29 C 10.779008 11.771599 11.620959 10.442030 9.317357 30 C 10.265428 11.361396 11.374723 10.288389 9.070582 31 C 8.909631 10.032238 10.108227 9.073042 7.820244 32 H 7.779423 8.199136 7.912976 7.162901 6.687783 33 H 8.994516 9.942352 9.988034 9.089595 8.048923 34 H 5.029983 5.919304 5.765459 4.657082 3.467492 35 H 6.795897 8.062404 8.383448 7.524790 6.151574 36 H 2.940306 4.261486 5.278228 5.288577 4.288753 37 H 1.085528 2.135925 3.391185 3.877813 3.405678 38 H 2.150064 1.085106 2.158774 3.411854 3.877482 39 H 3.877699 3.412161 2.158222 1.085186 2.150794 40 H 3.399241 3.877083 3.396352 2.145479 1.084696 41 H 8.175009 8.951969 8.567994 7.304717 6.340161 42 H 11.857600 12.837701 12.657594 11.458956 10.357888 43 H 11.000523 12.149415 12.245658 11.204470 9.953090 44 H 7.012762 8.164724 8.481212 7.719935 6.493487 45 H 5.328346 6.425627 6.732615 6.032711 4.851386 46 H 6.421978 7.403165 7.268695 6.103871 4.875156 47 H 6.815998 7.967668 8.103828 7.123832 5.810805 48 H 7.822166 8.916556 8.898509 7.775593 6.497977 26 27 28 29 30 26 C 0.000000 27 C 1.394669 0.000000 28 C 2.409061 1.387494 0.000000 29 C 2.826842 2.431352 1.387847 0.000000 30 C 2.444832 2.789247 2.385720 1.391886 0.000000 31 C 1.396626 2.382922 2.727172 2.397592 1.386456 32 H 5.532586 5.438006 6.229729 7.028010 7.102650 33 H 3.016943 3.463123 3.834182 3.846364 3.439188 34 H 3.193631 3.612712 4.999411 5.879293 5.633090 35 H 2.761973 4.050821 5.012076 5.063198 4.100378 36 H 7.273499 8.291792 9.588763 10.020067 9.200340 37 H 8.271627 9.073650 10.446891 11.098364 10.459822 38 H 9.974663 10.539937 11.925170 12.763321 12.308913 39 H 8.071910 8.094742 9.377484 10.517783 10.507018 40 H 5.835576 6.064148 7.407955 8.418889 8.260905 41 H 2.147004 1.082977 2.149518 3.407499 3.872133 42 H 3.911272 3.408014 2.149712 1.084640 2.165585 43 H 3.413007 3.873658 3.383963 2.165678 1.084935 44 H 2.733400 3.965779 4.894866 4.949211 4.025112 45 H 3.453247 4.465112 5.683846 6.107926 5.413329 46 H 3.326959 3.688090 4.787984 5.488834 5.251267 47 H 4.008982 4.754620 5.685197 6.003465 5.429239 48 H 2.664017 3.214322 3.973050 4.283752 3.879643 31 32 33 34 35 31 C 0.000000 32 H 6.405959 0.000000 33 H 2.992852 4.160781 0.000000 34 H 4.429415 4.936174 4.897672 0.000000 35 H 2.818902 7.097242 4.736275 3.485277 0.000000 36 H 7.830129 8.684420 8.508105 5.176596 5.218449 37 H 9.080283 8.248934 9.180587 5.559856 6.811962 38 H 10.965087 8.948608 10.782844 6.942087 8.934940 39 H 9.370436 7.210384 9.359988 4.956049 8.061928 40 H 7.068632 6.344535 7.466363 2.697156 5.605003 41 H 3.371240 5.064259 4.030638 3.175775 4.535522 42 H 3.392097 7.791303 4.608842 6.934541 6.072830 43 H 2.137609 7.913833 3.983506 6.553838 4.569582 44 H 2.795552 5.161223 2.700338 3.638503 2.574133 45 H 4.096193 4.602318 3.799708 2.548068 3.044350 46 H 4.252280 7.293901 6.140267 2.631983 3.064050 47 H 4.427074 8.517500 6.750776 3.878242 2.519661 48 H 3.070904 7.770417 5.618804 3.731128 2.483004 36 37 38 39 40 36 H 0.000000 37 H 2.326357 0.000000 38 H 4.728058 2.463765 0.000000 39 H 6.302268 4.962940 4.305950 0.000000 40 H 4.755035 4.301077 4.962159 2.478749 0.000000 41 H 8.187547 8.732971 9.992434 7.241598 5.374895 42 H 11.088281 12.182878 13.833853 11.492508 9.439923 43 H 9.715131 11.111598 13.066212 11.475000 9.183645 44 H 5.988290 7.018863 8.967203 8.243229 6.066899 45 H 4.773143 5.423485 7.239058 6.616781 4.562246 46 H 5.809675 6.865266 8.433729 6.325714 3.982997 47 H 5.424979 7.012997 8.906779 7.532104 5.132137 48 H 6.727323 8.112841 9.912988 8.031781 5.645917 41 42 43 44 45 41 H 0.000000 42 H 4.293155 0.000000 43 H 4.956612 2.524054 0.000000 44 H 4.451993 5.945216 4.506864 0.000000 45 H 4.538898 7.163452 6.067080 1.773757 0.000000 46 H 3.532502 6.453116 6.084090 4.762215 4.397288 47 H 4.927483 6.927346 6.006811 4.921100 4.838317 48 H 3.575356 5.189214 4.576519 4.422886 4.740611 46 47 48 46 H 0.000000 47 H 1.776382 0.000000 48 H 1.773792 1.773588 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326855 0.0740429 0.0662057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.7138604424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.6594637347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.005108 0.002301 -0.003591 Rot= 1.000000 -0.000119 0.000093 -0.000099 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2254 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 2677. Error on total polarization charges = 0.00889 SCF Done: E(RAPFD) = -1794.25987352 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000191088 -0.000129051 -0.000015240 2 9 0.000095455 0.000181661 0.000105001 3 9 -0.000041728 0.000023071 0.000023346 4 8 0.000170310 0.000203190 -0.000484721 5 7 -0.000459550 -0.000306202 -0.000241915 6 7 0.000051919 0.000437457 -0.000387352 7 7 -0.000071489 -0.000264786 0.000294243 8 7 -0.000129688 -0.000280714 0.000225525 9 7 0.000078169 -0.000014757 -0.000135204 10 6 0.000776248 0.000035591 0.000296254 11 6 -0.000351900 0.000029259 -0.000050908 12 6 -0.000019062 0.000205394 -0.000047635 13 6 0.000267094 -0.000229451 0.000108713 14 6 -0.000015316 -0.000026225 0.000083676 15 6 -0.000047779 -0.000012788 -0.000026643 16 6 -0.000334361 0.000103645 -0.000033836 17 6 0.000039694 0.000002280 0.000152356 18 6 -0.000097057 0.000031038 0.000056716 19 6 -0.000213783 0.000057243 0.000251364 20 6 -0.000042428 0.000017675 -0.000003359 21 6 0.000014496 -0.000025287 0.000111789 22 6 -0.000124609 0.000060211 0.000031760 23 6 0.000178239 -0.000057783 -0.000166631 24 6 -0.000058914 0.000047502 -0.000083394 25 6 0.000115715 -0.000044329 -0.000036001 26 6 0.000036888 0.000081848 0.000039000 27 6 0.000060121 0.000062374 0.000050714 28 6 0.000089172 -0.000035942 -0.000117413 29 6 -0.000033703 0.000016555 0.000016684 30 6 0.000003348 -0.000001263 0.000005882 31 6 0.000072767 0.000019417 -0.000054605 32 1 0.000066429 0.000016308 0.000039749 33 1 -0.000072751 -0.000083135 -0.000012455 34 1 -0.000106743 -0.000017630 0.000051721 35 1 0.000041673 -0.000172468 0.000044315 36 1 -0.000009404 -0.000001155 0.000020931 37 1 0.000005545 -0.000005766 0.000018127 38 1 -0.000024467 0.000005974 0.000018059 39 1 0.000021071 -0.000006022 -0.000029297 40 1 0.000026200 -0.000022693 -0.000000194 41 1 -0.000016689 0.000000279 0.000025728 42 1 0.000011726 -0.000001412 -0.000006713 43 1 -0.000007836 -0.000002694 0.000002570 44 1 -0.000094462 0.000004171 -0.000102093 45 1 -0.000081975 0.000058739 -0.000009517 46 1 0.000018010 0.000031892 0.000012922 47 1 0.000026975 0.000023604 -0.000004690 48 1 -0.000002659 -0.000014827 -0.000037331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776248 RMS 0.000144984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586322 RMS 0.000134388 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.61D-07 DEPred=-2.01D-05 R= 1.79D-02 Trust test= 1.79D-02 RLast= 4.09D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00328 0.00636 0.00815 0.00888 Eigenvalues --- 0.01132 0.01204 0.01310 0.01528 0.01666 Eigenvalues --- 0.01698 0.01768 0.01801 0.01868 0.02015 Eigenvalues --- 0.02048 0.02067 0.02127 0.02134 0.02147 Eigenvalues --- 0.02168 0.02171 0.02181 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02226 0.02231 0.02241 Eigenvalues --- 0.02243 0.02274 0.02280 0.02372 0.02461 Eigenvalues --- 0.02499 0.02539 0.03166 0.04461 0.04552 Eigenvalues --- 0.05027 0.05388 0.05523 0.05603 0.05630 Eigenvalues --- 0.05933 0.06831 0.08174 0.09422 0.12588 Eigenvalues --- 0.15414 0.15892 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16043 0.16222 0.16919 Eigenvalues --- 0.18647 0.19189 0.21137 0.21849 0.21971 Eigenvalues --- 0.22420 0.22780 0.23162 0.23515 0.23585 Eigenvalues --- 0.23756 0.23978 0.24562 0.24928 0.24984 Eigenvalues --- 0.24996 0.24998 0.25000 0.25109 0.25642 Eigenvalues --- 0.26727 0.27415 0.29162 0.29937 0.30392 Eigenvalues --- 0.30623 0.33064 0.33157 0.34355 0.34447 Eigenvalues --- 0.34479 0.34578 0.34673 0.34851 0.35278 Eigenvalues --- 0.35359 0.35376 0.35390 0.35426 0.35435 Eigenvalues --- 0.35641 0.35857 0.35894 0.36003 0.36212 Eigenvalues --- 0.38729 0.40914 0.41470 0.41773 0.42318 Eigenvalues --- 0.43013 0.43445 0.44322 0.45339 0.45550 Eigenvalues --- 0.46553 0.46670 0.46857 0.46891 0.47431 Eigenvalues --- 0.47757 0.47845 0.48084 0.49729 0.52340 Eigenvalues --- 0.52644 0.53597 0.54234 0.55956 0.59213 Eigenvalues --- 0.63357 0.64150 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.35215283D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64830 0.55526 -0.09604 -0.03392 -0.02090 RFO-DIIS coefs: -0.05270 Iteration 1 RMS(Cart)= 0.01078858 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28120 -0.00003 -0.00003 -0.00026 -0.00029 3.28091 R2 3.24154 0.00002 -0.00015 0.00024 0.00009 3.24162 R3 2.56281 0.00002 -0.00021 0.00031 0.00010 2.56291 R4 2.54258 -0.00005 0.00035 -0.00041 -0.00006 2.54251 R5 2.65384 -0.00014 0.00039 -0.00065 -0.00025 2.65359 R6 1.84828 0.00007 0.00027 -0.00019 0.00008 1.84836 R7 2.54930 0.00027 0.00002 0.00014 0.00016 2.54946 R8 2.54235 -0.00021 -0.00019 0.00000 -0.00019 2.54216 R9 2.72449 -0.00011 0.00042 -0.00071 -0.00029 2.72419 R10 2.49709 0.00008 -0.00000 0.00011 0.00010 2.49720 R11 2.56660 -0.00005 0.00009 -0.00020 -0.00011 2.56649 R12 2.49658 0.00039 0.00025 -0.00001 0.00024 2.49682 R13 2.46363 0.00019 0.00012 0.00001 0.00013 2.46376 R14 2.60042 0.00010 0.00009 -0.00006 0.00002 2.60045 R15 2.19804 -0.00002 0.00009 -0.00015 -0.00006 2.19798 R16 2.04371 0.00008 0.00001 0.00009 0.00010 2.04381 R17 2.04217 0.00002 -0.00005 0.00012 0.00006 2.04224 R18 2.93722 -0.00004 0.00012 -0.00040 -0.00028 2.93694 R19 2.06101 0.00010 -0.00004 0.00017 0.00013 2.06113 R20 2.06203 -0.00002 -0.00014 0.00022 0.00009 2.06212 R21 2.95262 0.00057 0.00059 -0.00032 0.00026 2.95289 R22 2.87247 0.00005 -0.00005 0.00012 0.00007 2.87255 R23 2.89697 0.00000 0.00004 -0.00005 -0.00001 2.89696 R24 2.83759 0.00048 0.00029 0.00007 0.00036 2.83794 R25 2.06606 -0.00014 -0.00022 0.00021 -0.00000 2.06605 R26 2.06421 -0.00000 0.00002 -0.00003 -0.00001 2.06420 R27 2.06564 -0.00003 -0.00006 0.00007 0.00001 2.06565 R28 2.06560 0.00003 0.00001 0.00001 0.00002 2.06562 R29 2.59177 -0.00012 -0.00003 -0.00003 -0.00007 2.59171 R30 2.04275 0.00002 0.00002 -0.00001 0.00001 2.04276 R31 2.77204 -0.00003 0.00002 -0.00008 -0.00006 2.77198 R32 2.70099 -0.00004 -0.00016 0.00024 0.00008 2.70107 R33 2.65110 0.00008 0.00017 -0.00022 -0.00005 2.65105 R34 2.65056 0.00011 0.00019 -0.00026 -0.00006 2.65049 R35 2.61909 -0.00011 -0.00000 -0.00006 -0.00006 2.61902 R36 2.05135 0.00000 -0.00006 0.00008 0.00003 2.05138 R37 2.65073 0.00011 0.00014 -0.00016 -0.00002 2.65071 R38 2.05055 0.00002 -0.00002 0.00004 0.00003 2.05058 R39 2.64917 0.00006 0.00012 -0.00016 -0.00003 2.64914 R40 2.62058 -0.00010 -0.00002 -0.00002 -0.00004 2.62054 R41 2.05070 0.00003 -0.00000 0.00003 0.00002 2.05073 R42 2.04978 0.00000 -0.00001 0.00002 0.00001 2.04979 R43 2.63554 0.00004 0.00005 -0.00006 -0.00001 2.63553 R44 2.63924 -0.00003 0.00002 -0.00003 -0.00001 2.63923 R45 2.62198 0.00008 -0.00004 0.00011 0.00007 2.62205 R46 2.04653 -0.00000 0.00003 -0.00006 -0.00003 2.04650 R47 2.62265 0.00002 0.00001 -0.00006 -0.00005 2.62260 R48 2.63028 0.00000 -0.00003 0.00009 0.00006 2.63034 R49 2.04967 0.00001 0.00002 -0.00003 -0.00002 2.04966 R50 2.62002 -0.00001 0.00005 -0.00010 -0.00005 2.61997 R51 2.05023 0.00000 -0.00002 0.00004 0.00002 2.05025 A1 1.56360 0.00026 0.00014 0.00020 0.00034 1.56394 A2 1.85287 -0.00017 -0.00026 -0.00021 -0.00047 1.85240 A3 1.91621 -0.00026 0.00012 -0.00060 -0.00048 1.91572 A4 2.10872 0.00039 0.00001 0.00105 0.00107 2.10978 A5 2.25366 -0.00013 -0.00014 -0.00031 -0.00045 2.25321 A6 1.78446 0.00053 -0.00009 0.00109 0.00100 1.78546 A7 1.78330 0.00039 -0.00014 0.00096 0.00081 1.78411 A8 1.96183 0.00016 0.00001 0.00025 0.00026 1.96208 A9 2.01288 -0.00059 0.00010 -0.00127 -0.00117 2.01171 A10 2.12051 0.00030 -0.00008 0.00068 0.00061 2.12111 A11 2.14978 0.00029 -0.00002 0.00058 0.00056 2.15034 A12 1.92787 -0.00007 0.00001 -0.00017 -0.00016 1.92771 A13 2.14410 -0.00006 -0.00006 -0.00002 -0.00008 2.14401 A14 2.21119 0.00014 0.00004 0.00021 0.00025 2.21143 A15 1.94274 -0.00017 0.00012 -0.00046 -0.00035 1.94239 A16 1.90524 0.00005 -0.00013 -0.00050 -0.00062 1.90462 A17 1.86326 0.00012 0.00015 0.00070 0.00086 1.86411 A18 1.93490 -0.00006 0.00007 -0.00065 -0.00059 1.93431 A19 1.91737 0.00011 -0.00001 0.00058 0.00057 1.91794 A20 1.89848 -0.00003 -0.00021 0.00040 0.00019 1.89867 A21 1.91660 0.00030 0.00016 0.00053 0.00069 1.91729 A22 1.92992 -0.00002 0.00044 -0.00003 0.00041 1.93033 A23 1.87288 -0.00018 -0.00041 0.00009 -0.00032 1.87256 A24 1.91090 -0.00008 -0.00005 0.00003 -0.00002 1.91088 A25 1.90303 -0.00037 -0.00059 -0.00036 -0.00095 1.90207 A26 1.93005 0.00034 0.00044 -0.00026 0.00018 1.93023 A27 1.93959 -0.00021 0.00017 -0.00023 -0.00006 1.93953 A28 1.91363 0.00050 0.00074 0.00054 0.00128 1.91491 A29 1.88999 -0.00007 -0.00000 -0.00052 -0.00052 1.88946 A30 1.91380 -0.00012 0.00019 -0.00042 -0.00024 1.91356 A31 1.91032 0.00010 -0.00039 0.00016 -0.00022 1.91010 A32 1.89585 -0.00019 -0.00073 0.00048 -0.00025 1.89561 A33 1.92058 -0.00006 0.00030 -0.00059 -0.00030 1.92029 A34 1.92989 -0.00001 -0.00026 0.00038 0.00012 1.93001 A35 1.92795 0.00004 0.00003 0.00011 0.00014 1.92809 A36 1.89799 0.00003 -0.00006 0.00009 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-0.00006 2.07676 A74 2.13524 -0.00004 0.00008 -0.00006 0.00002 2.13526 A75 2.06372 0.00001 -0.00007 0.00003 -0.00003 2.06369 A76 2.09954 -0.00001 0.00018 -0.00021 -0.00003 2.09951 A77 2.11993 0.00001 -0.00012 0.00018 0.00006 2.11999 A78 2.08219 0.00001 0.00001 0.00001 0.00002 2.08221 A79 2.11967 0.00000 -0.00013 0.00018 0.00005 2.11973 A80 2.08132 -0.00001 0.00012 -0.00020 -0.00008 2.08125 A81 2.08375 -0.00004 -0.00004 -0.00004 -0.00008 2.08367 A82 2.05413 0.00001 -0.00003 0.00010 0.00006 2.05420 A83 2.14526 0.00003 0.00005 -0.00004 0.00001 2.14527 A84 3.13705 0.00034 0.00285 0.00348 0.00633 3.14338 A85 3.14289 -0.00001 -0.00078 0.00119 0.00040 3.14329 D1 -0.00059 0.00007 -0.00072 0.00344 0.00272 0.00212 D2 3.13846 0.00004 -0.00119 0.00261 0.00142 3.13988 D3 0.00849 -0.00006 0.00093 -0.00341 -0.00249 0.00601 D4 -3.10890 -0.00002 0.00013 -0.00116 -0.00102 -3.10993 D5 1.26279 0.00018 0.00294 -0.00108 0.00186 1.26465 D6 -0.84784 0.00008 0.00261 -0.00144 0.00117 -0.84667 D7 -2.95420 -0.00021 0.00208 -0.00117 0.00091 -2.95328 D8 0.00991 -0.00002 0.00012 -0.00072 -0.00061 0.00930 D9 3.05755 -0.00001 -0.00005 0.00071 0.00066 3.05822 D10 -0.01178 0.00002 -0.00021 0.00085 0.00065 -0.01113 D11 3.13843 -0.00001 0.00064 -0.00115 -0.00051 3.13792 D12 -3.04934 -0.00002 -0.00004 -0.00083 -0.00086 -3.05020 D13 0.10087 -0.00005 0.00081 -0.00283 -0.00202 0.09885 D14 -1.56759 -0.00009 0.00015 -0.00027 -0.00012 -1.56770 D15 2.57410 0.00007 0.00007 0.00121 0.00128 2.57538 D16 0.52477 0.00002 0.00030 0.00061 0.00091 0.52568 D17 1.45998 -0.00009 -0.00003 0.00148 0.00145 1.46143 D18 -0.68152 0.00008 -0.00011 0.00296 0.00285 -0.67868 D19 -2.73085 0.00003 0.00012 0.00235 0.00247 -2.72837 D20 -0.00523 0.00002 0.00001 0.00039 0.00040 -0.00482 D21 3.12906 -0.00000 -0.00004 0.00009 0.00006 3.12912 D22 -0.00149 -0.00001 -0.00013 0.00009 -0.00004 -0.00152 D23 -3.13564 0.00001 -0.00008 0.00039 0.00031 -3.13532 D24 0.00785 -0.00000 0.00019 -0.00055 -0.00036 0.00749 D25 3.14041 0.00002 -0.00069 0.00155 0.00085 3.14126 D26 -0.00756 -0.00007 0.00030 -0.00245 -0.00215 -0.00972 D27 3.13656 -0.00003 0.00078 -0.00163 -0.00086 3.13570 D28 0.01450 0.00003 0.00044 -0.00027 0.00017 0.01467 D29 -3.13850 0.00003 0.00017 0.00042 0.00059 -3.13791 D30 0.92492 -0.00002 0.00131 0.00561 0.00692 0.93184 D31 3.04697 0.00010 0.00192 0.00593 0.00785 3.05482 D32 -1.12255 0.00024 0.00205 0.00541 0.00746 -1.11509 D33 3.04927 -0.00013 0.00128 0.00420 0.00548 3.05475 D34 -1.11186 -0.00001 0.00189 0.00452 0.00641 -1.10545 D35 1.00181 0.00013 0.00202 0.00400 0.00602 1.00783 D36 -1.13508 -0.00013 0.00105 0.00466 0.00571 -1.12937 D37 0.98697 -0.00001 0.00166 0.00498 0.00665 0.99362 D38 3.10064 0.00013 0.00180 0.00446 0.00626 3.10690 D39 -1.03973 0.00012 0.00155 0.00107 0.00262 -1.03711 D40 1.07883 0.00016 0.00238 0.00076 0.00314 1.08197 D41 -3.13848 0.00018 0.00193 0.00134 0.00327 -3.13522 D42 3.12944 -0.00020 0.00110 0.00041 0.00152 3.13096 D43 -1.03518 -0.00016 0.00194 0.00010 0.00203 -1.03315 D44 1.03069 -0.00014 0.00148 0.00068 0.00216 1.03285 D45 1.03221 0.00010 0.00160 0.00100 0.00260 1.03481 D46 -3.13241 0.00014 0.00243 0.00068 0.00312 -3.12929 D47 -1.06654 0.00015 0.00197 0.00127 0.00324 -1.06330 D48 -0.04329 0.00012 0.00691 -0.00027 0.00664 -0.03665 D49 3.13805 0.00020 0.00812 -0.00051 0.00762 -3.13752 D50 2.03168 0.00018 0.00655 0.00021 0.00676 2.03844 D51 -1.07017 0.00026 0.00776 -0.00002 0.00774 -1.06243 D52 -2.14957 0.00006 0.00638 -0.00014 0.00623 -2.14333 D53 1.03177 0.00014 0.00759 -0.00038 0.00721 1.03898 D54 1.00392 0.00019 0.00116 -0.00134 -0.00017 1.00374 D55 3.10102 0.00018 0.00112 -0.00137 -0.00025 3.10076 D56 -1.08693 0.00019 0.00078 -0.00076 0.00002 -1.08691 D57 -1.11455 -0.00022 0.00001 -0.00159 -0.00158 -1.11613 D58 0.98255 -0.00023 -0.00004 -0.00162 -0.00166 0.98089 D59 3.07779 -0.00022 -0.00037 -0.00101 -0.00138 3.07641 D60 3.09058 0.00003 0.00101 -0.00202 -0.00100 3.08958 D61 -1.09550 0.00002 0.00097 -0.00205 -0.00108 -1.09659 D62 0.99974 0.00003 0.00063 -0.00144 -0.00081 0.99893 D63 2.35112 0.00000 0.00129 -0.00540 -0.00411 2.34701 D64 -0.79324 -0.00004 0.00078 -0.00631 -0.00553 -0.79878 D65 -1.79805 -0.00001 0.00209 -0.00561 -0.00351 -1.80156 D66 1.34077 -0.00005 0.00158 -0.00651 -0.00493 1.33583 D67 0.28890 -0.00009 0.00130 -0.00537 -0.00407 0.28483 D68 -2.85547 -0.00012 0.00078 -0.00627 -0.00549 -2.86096 D69 -0.01463 0.00003 -0.00097 0.00284 0.00187 -0.01277 D70 3.13932 0.00003 -0.00067 0.00210 0.00142 3.14075 D71 3.10032 -0.00001 -0.00010 0.00036 0.00026 3.10057 D72 -0.02891 -0.00000 0.00020 -0.00039 -0.00019 -0.02910 D73 2.85178 -0.00000 0.00016 -0.00032 -0.00015 2.85163 D74 -0.28786 -0.00000 0.00026 -0.00051 -0.00025 -0.28810 D75 -0.30277 -0.00000 -0.00015 0.00046 0.00031 -0.30246 D76 2.84078 -0.00000 -0.00005 0.00027 0.00022 2.84099 D77 3.13228 -0.00000 0.00022 -0.00034 -0.00012 3.13216 D78 -0.02983 -0.00000 0.00045 -0.00067 -0.00022 -0.03005 D79 -0.01126 -0.00000 0.00012 -0.00015 -0.00003 -0.01129 D80 3.10982 -0.00000 0.00035 -0.00047 -0.00013 3.10969 D81 -3.13564 0.00000 -0.00023 0.00035 0.00012 -3.13552 D82 -0.00226 -0.00000 -0.00034 0.00038 0.00004 -0.00222 D83 0.00787 0.00000 -0.00013 0.00015 0.00003 0.00789 D84 3.14124 -0.00001 -0.00024 0.00019 -0.00005 3.14119 D85 0.00686 0.00000 -0.00000 -0.00001 -0.00001 0.00685 D86 3.13809 0.00000 0.00007 -0.00006 0.00000 3.13809 D87 -3.11443 -0.00000 -0.00023 0.00032 0.00009 -3.11434 D88 0.01679 0.00000 -0.00016 0.00026 0.00010 0.01689 D89 3.13880 0.00001 -0.00009 0.00021 0.00011 3.13891 D90 0.00102 0.00000 -0.00011 0.00016 0.00005 0.00107 D91 0.00751 0.00000 -0.00016 0.00026 0.00010 0.00761 D92 -3.13027 -0.00000 -0.00018 0.00021 0.00004 -3.13023 D93 3.14105 -0.00001 0.00009 -0.00020 -0.00012 3.14094 D94 0.00283 -0.00000 0.00018 -0.00026 -0.00007 0.00276 D95 -0.00436 -0.00000 0.00010 -0.00016 -0.00005 -0.00441 D96 3.14060 0.00000 0.00020 -0.00022 -0.00001 3.14059 D97 -0.00015 0.00000 0.00002 -0.00000 0.00001 -0.00014 D98 -3.13347 0.00001 0.00012 -0.00003 0.00009 -3.13338 D99 3.13805 -0.00000 -0.00008 0.00005 -0.00003 3.13803 D100 0.00473 0.00000 0.00003 0.00002 0.00005 0.00478 D101 -3.10208 -0.00001 0.00041 -0.00073 -0.00033 -3.10241 D102 0.03142 0.00003 0.00111 -0.00097 0.00014 0.03157 D103 0.00179 -0.00008 -0.00074 -0.00051 -0.00126 0.00053 D104 3.13529 -0.00004 -0.00004 -0.00075 -0.00079 3.13450 D105 -0.03072 0.00011 0.00115 -0.00030 0.00085 -0.02987 D106 3.10081 -0.00001 -0.00058 0.00078 0.00021 3.10101 D107 -3.13372 0.00018 0.00233 -0.00053 0.00180 -3.13191 D108 -0.00219 0.00007 0.00060 0.00055 0.00116 -0.00103 D109 3.13938 0.00003 0.00021 0.00024 0.00045 3.13983 D110 -0.00014 0.00004 0.00033 0.00025 0.00058 0.00044 D111 0.00594 -0.00001 -0.00050 0.00048 -0.00002 0.00592 D112 -3.13357 0.00000 -0.00038 0.00049 0.00011 -3.13347 D113 -3.14073 0.00003 0.00038 0.00003 0.00041 -3.14032 D114 0.00027 -0.00000 -0.00003 0.00004 0.00001 0.00028 D115 -0.00122 0.00002 0.00027 0.00001 0.00028 -0.00094 D116 3.13978 -0.00002 -0.00015 0.00003 -0.00012 3.13966 D117 0.00084 -0.00004 -0.00042 0.00001 -0.00041 0.00044 D118 -3.14137 -0.00006 -0.00082 0.00028 -0.00054 3.14127 D119 -3.14014 -0.00000 0.00000 -0.00001 -0.00000 -3.14015 D120 0.00082 -0.00002 -0.00040 0.00026 -0.00014 0.00068 D121 3.13256 -0.00012 -0.00172 0.00076 -0.00096 3.13160 D122 0.00088 -0.00001 -0.00002 -0.00031 -0.00033 0.00055 D123 -0.00842 -0.00010 -0.00132 0.00049 -0.00083 -0.00925 D124 -3.14010 0.00001 0.00037 -0.00057 -0.00019 -3.14030 Item Value Threshold Converged? Maximum Force 0.000586 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.051250 0.000006 NO RMS Displacement 0.010793 0.000004 NO Predicted change in Energy=-1.172103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999642 7.968621 6.696846 2 9 0 -2.023626 10.796523 2.826420 3 9 0 2.451380 9.490492 0.044729 4 8 0 1.047356 8.393536 4.494834 5 7 0 1.087641 11.148001 5.102517 6 7 0 2.098415 10.861318 5.948840 7 7 0 2.727511 12.454940 4.469915 8 7 0 -0.528342 7.363834 6.474537 9 7 0 3.819864 4.284639 11.919347 10 6 0 3.054385 11.672094 5.530489 11 6 0 1.481221 12.089957 4.226437 12 6 0 -0.144691 10.401024 5.141785 13 6 0 -0.086779 9.166861 4.198971 14 6 0 -1.389069 8.320045 4.368276 15 6 0 -1.378092 7.098417 3.442204 16 6 0 -1.519146 7.870508 5.795275 17 6 0 -2.204082 7.286370 8.054858 18 6 0 -0.888376 7.034205 7.761146 19 6 0 3.020147 4.754647 11.217635 20 6 0 0.113046 6.455080 8.663073 21 6 0 -0.090411 6.422181 10.050728 22 6 0 0.857710 5.862469 10.892499 23 6 0 2.037983 5.329954 10.353111 24 6 0 2.257048 5.365446 8.968924 25 6 0 1.299547 5.924397 8.135984 26 6 0 0.055814 9.647271 2.763862 27 6 0 1.195853 9.330036 2.025785 28 6 0 1.340189 9.810976 0.732300 29 6 0 0.381591 10.610969 0.126376 30 6 0 -0.761130 10.934178 0.852430 31 6 0 -0.903121 10.451856 2.144478 32 1 0 4.021262 11.703463 6.014112 33 1 0 0.835492 12.474566 3.449883 34 1 0 0.860666 7.952454 5.347648 35 1 0 -2.244749 8.954873 4.123071 36 1 0 -2.742765 7.089027 8.971048 37 1 0 -0.988559 6.854382 10.480773 38 1 0 0.697169 5.842333 11.965489 39 1 0 3.172011 4.953147 8.555998 40 1 0 1.460799 5.947431 7.063583 41 1 0 1.966994 8.713944 2.471407 42 1 0 0.529418 10.970213 -0.886302 43 1 0 -1.543298 11.556047 0.429822 44 1 0 -0.970426 11.059235 4.868733 45 1 0 -0.282549 10.073810 6.173626 46 1 0 -0.497399 6.484375 3.643487 47 1 0 -2.273192 6.490500 3.597425 48 1 0 -1.350425 7.412369 2.395545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.891813 0.000000 3 F 8.733864 5.428555 0.000000 4 O 4.626835 4.241331 4.793541 0.000000 5 N 5.418139 3.870935 5.494392 2.820990 0.000000 6 N 5.909094 5.171550 6.071431 3.051033 1.349116 7 N 7.608322 5.293839 5.333524 4.395287 2.190308 8 N 2.553920 5.227617 7.398908 2.731727 4.337483 9 N 9.346223 12.618729 13.037645 8.927105 10.051863 10 C 7.192173 5.819348 5.934355 3.981167 2.079884 11 C 6.570119 3.989608 5.018477 3.731462 1.345252 12 C 4.060240 3.007945 5.792118 2.422712 1.441582 13 C 4.019942 2.879422 4.879007 1.404219 2.473979 14 C 2.853013 2.985453 5.900174 2.440816 3.830214 15 C 3.738900 3.804194 5.650638 2.944174 5.023506 16 C 1.736181 4.198829 7.173437 2.924318 4.244669 17 C 1.715394 6.300023 9.523321 4.946861 5.870601 18 C 2.542304 6.308356 8.759590 4.032820 5.281692 19 C 8.185659 11.504625 12.148479 7.894901 9.055619 20 C 3.980664 7.581558 9.431722 4.690923 5.970838 21 C 4.701449 8.663880 10.770109 6.004058 6.943052 22 C 6.076064 9.884767 11.548872 6.882760 7.843062 23 C 6.760807 10.150425 11.124015 6.684780 7.894401 24 C 6.290600 9.249385 9.833362 5.536259 7.053692 25 C 4.973228 7.935525 8.916959 4.406610 6.044242 26 C 5.255668 2.376714 3.627257 2.356114 2.964147 27 C 6.424519 3.627210 2.350888 2.644861 3.575331 28 C 7.602908 4.083123 1.345441 4.031322 4.577140 29 C 7.847663 3.620738 2.355029 4.944056 5.054591 30 C 6.925508 2.347229 3.613424 4.795060 4.639710 31 C 5.593381 1.356235 4.072572 3.683099 3.632870 32 H 7.981746 6.893809 6.557081 4.701908 3.121807 33 H 6.749412 3.373292 4.807377 4.218011 2.134139 34 H 4.089324 4.771212 5.746032 0.978109 3.212963 35 H 2.857775 2.263155 6.242867 3.360248 4.107791 36 H 2.451870 7.212429 10.603081 6.008598 6.790641 37 H 4.427650 8.671849 11.300144 6.507335 7.188283 38 H 6.778356 10.745664 12.589314 7.902021 8.683488 39 H 7.116097 9.693697 9.672047 5.730923 7.392385 40 H 4.910727 7.321780 7.924571 3.571110 5.570544 41 H 6.563331 4.515331 2.593534 2.245585 3.690615 42 H 8.886392 4.509159 2.598140 5.988669 6.017406 43 H 7.366556 2.559546 4.513565 5.765179 5.377956 44 H 4.124513 2.312853 6.118883 3.364105 2.073204 45 H 3.476805 3.841543 6.736320 2.722189 2.044158 46 H 4.217488 4.646676 5.539232 2.599222 5.137172 47 H 3.509841 4.381617 6.628965 3.931022 5.937409 48 H 4.640099 3.477262 4.929366 3.334525 5.217931 6 7 8 9 10 6 N 0.000000 7 N 2.263319 0.000000 8 N 4.405519 6.366981 0.000000 9 N 9.047819 11.110404 7.618024 0.000000 10 C 1.321460 1.358128 5.682276 9.796834 0.000000 11 C 2.203896 1.321262 5.606115 11.205940 2.085667 12 C 2.427907 3.594373 3.338853 9.953050 3.464217 13 C 3.272353 4.336485 2.936679 9.934896 4.232735 14 C 4.595519 5.835574 2.468101 10.021784 5.686058 15 C 5.703397 6.826749 3.160310 10.334314 6.702709 16 C 4.696304 6.388090 1.303766 8.880751 5.953097 17 C 5.977210 7.992906 2.304674 7.760966 7.297842 18 C 5.181908 7.300083 1.376098 6.856987 6.483149 19 C 8.117956 10.242650 6.472760 1.163122 8.955215 20 C 5.542895 7.772794 2.454976 5.390234 6.758831 21 C 6.428249 8.687942 3.723928 4.832295 7.608147 22 C 7.139160 9.391827 4.867611 3.509746 8.205381 23 C 7.070873 9.265683 5.076026 2.592465 8.032030 24 C 6.273012 8.409717 4.239567 3.509349 7.227198 25 C 5.458477 7.624115 2.858945 4.832663 6.550121 26 C 3.973690 4.234570 4.395956 11.258277 4.554730 27 C 4.306948 4.252620 5.160445 11.411574 4.606770 28 C 5.374980 4.783824 6.515612 12.721604 5.424468 29 C 6.075463 5.269716 7.188255 13.817320 6.121622 30 C 5.844288 5.250670 6.664055 13.699581 6.081687 31 C 4.863131 4.754103 5.331580 12.485560 5.349384 32 H 2.100193 2.150129 6.304226 9.484266 1.081539 33 H 3.231459 2.149554 6.093287 12.153731 3.145849 34 H 3.217909 4.952566 1.883001 8.086837 4.322217 35 H 5.082424 6.090496 3.317657 10.925774 6.119227 36 H 6.841121 8.886908 3.348396 7.721732 8.151619 37 H 6.791418 9.016975 4.064637 5.638617 8.003815 38 H 7.959508 10.199632 5.828156 3.489951 8.997322 39 H 6.546477 8.553979 4.882265 3.489804 7.369654 40 H 5.078926 7.118943 2.511943 5.648762 6.136910 41 H 4.089135 4.308999 4.906582 10.597898 4.392159 42 H 7.013756 5.977047 8.264791 14.815822 6.931328 43 H 6.648630 5.947282 7.425857 14.616636 6.867966 44 H 3.259385 3.972630 4.053397 10.888213 4.124636 45 H 2.517874 4.199152 2.737686 9.130038 3.755432 46 H 5.586638 6.835984 2.964666 9.589965 6.564174 47 H 6.613936 7.832166 3.476347 10.547300 7.679111 48 H 6.034537 6.808824 4.161291 11.279068 6.882985 11 12 13 14 15 11 C 0.000000 12 C 2.516733 0.000000 13 C 3.317208 1.554159 0.000000 14 C 4.740350 2.545048 1.562601 0.000000 15 C 5.805701 3.913702 2.553164 1.533004 0.000000 16 C 5.409917 2.952912 2.506071 1.501776 2.480516 17 C 7.163289 4.735838 4.784045 3.914539 4.689793 18 C 6.608312 4.330081 4.228460 3.662738 4.347092 19 C 10.249484 8.877710 8.853376 8.891961 9.235534 20 C 7.301198 5.294939 5.227036 4.917289 5.467618 21 C 8.277444 6.319167 6.463462 6.130143 6.766683 22 C 9.143673 7.394188 7.524254 7.324833 7.876120 23 C 9.140228 7.591953 7.557110 7.516887 7.909341 24 C 8.265116 6.765530 6.534274 6.571894 6.838279 25 C 7.302855 5.575952 5.285409 5.211852 5.529886 26 C 3.183963 2.502572 1.520087 2.534435 3.002148 27 C 3.541394 3.557180 2.528736 3.631689 3.689385 28 C 4.174043 4.690051 3.803804 4.784563 4.700065 29 C 4.495230 5.047314 4.346360 5.135882 5.140936 30 C 4.212824 4.366098 3.844151 4.425966 4.669115 31 C 3.564129 3.092192 2.557062 3.118660 3.627015 32 H 3.130012 4.451120 5.158012 6.589991 7.548125 33 H 1.080705 2.850064 3.514631 4.801267 5.814034 34 H 4.331412 2.654923 1.921431 2.481048 3.061394 35 H 4.870553 2.745793 2.169686 1.093308 2.158958 36 H 8.084719 5.690568 5.843319 4.953121 5.694781 37 H 8.522193 6.464950 6.754392 6.298508 7.053562 38 H 9.976997 8.249444 8.484448 8.258879 8.861762 39 H 8.516920 7.234413 6.881772 7.048153 7.173319 40 H 6.766124 5.109344 4.578835 4.584290 4.743253 41 H 3.835827 3.799522 2.721689 3.875103 3.839528 42 H 5.319761 6.092309 5.430633 6.189877 6.112722 43 H 4.883345 5.049036 4.694266 5.099697 5.382583 44 H 2.735965 1.090705 2.193284 2.815828 4.229569 45 H 3.311689 1.091224 2.181775 2.749430 4.184954 46 H 5.973049 4.208259 2.770001 2.165659 1.092330 47 H 6.770908 4.712512 3.507873 2.173274 1.093097 48 H 5.766299 4.234110 2.815561 2.171873 1.093081 16 17 18 19 20 16 C 0.000000 17 C 2.432297 0.000000 18 C 2.227537 1.371473 0.000000 19 C 7.727597 6.611003 5.693878 0.000000 20 C 3.590509 2.535756 1.466869 4.227114 0.000000 21 C 4.716759 3.032808 2.500701 3.717246 1.402877 22 C 5.971881 4.410701 3.771890 2.451350 2.424057 23 C 6.315176 5.206213 4.264544 1.429344 2.797770 24 C 5.532361 4.942383 3.759944 2.451957 2.424374 25 C 4.148650 3.759916 2.481770 3.718246 1.402580 26 C 3.850566 6.218973 5.717733 10.207415 6.707761 27 C 4.869343 7.217053 6.519910 10.428439 7.313784 28 C 6.129839 8.517943 7.879191 11.761419 8.698568 29 C 6.577184 8.977722 8.526182 12.816962 9.498355 30 C 5.864502 8.201438 7.934504 12.646032 9.046141 31 C 4.513443 6.829743 6.574764 11.409312 7.713553 32 H 6.740590 7.901283 6.997046 8.738702 7.059509 33 H 5.678251 7.573782 7.152359 11.167266 7.995843 34 H 2.422930 4.143107 3.118862 7.024676 3.713907 35 H 2.120994 4.271359 4.331779 9.782325 5.693838 36 H 3.491917 1.080984 2.214864 6.611175 2.941495 37 H 4.823684 2.747577 2.727406 4.584929 2.162639 38 H 6.862731 5.078931 4.648764 2.671811 3.409194 39 H 6.175722 5.881960 4.631343 2.673346 3.409477 40 H 3.766550 4.025760 2.680727 4.594611 2.152328 41 H 4.890056 7.114124 6.241475 9.658244 6.846629 42 H 7.645146 10.049232 9.606283 13.832653 10.571205 43 H 6.509367 8.764014 8.638535 13.544776 9.825974 44 H 3.365644 5.089971 4.957182 9.796992 6.063760 45 H 2.554772 3.873130 3.482304 8.040107 4.410108 46 H 2.755997 4.797515 4.172564 8.528352 5.056654 47 H 2.702509 4.528454 4.421528 9.439292 5.599659 48 H 3.434606 5.724720 5.398719 10.197776 6.506924 21 22 23 24 25 21 C 0.000000 22 C 1.385926 0.000000 23 C 2.411319 1.402696 0.000000 24 C 2.792410 2.430086 1.401864 0.000000 25 C 2.417854 2.792388 2.411287 1.386731 0.000000 26 C 7.970007 9.002362 8.953487 7.853805 6.653297 27 C 8.631906 9.526646 9.276541 8.065438 6.995975 28 C 10.018166 10.911148 10.636094 9.404539 8.361919 29 C 10.782463 11.776432 11.628365 10.451005 9.325257 30 C 10.267262 11.364237 11.380040 10.295516 9.077139 31 C 8.911092 10.034484 10.112647 9.079168 7.826096 32 H 7.816141 8.241598 7.961277 7.212061 6.731098 33 H 9.003322 9.955544 10.007299 9.111543 8.067193 34 H 5.036392 5.925658 5.772196 4.664347 3.475694 35 H 6.796530 8.063088 8.384226 7.525454 6.152178 36 H 2.940301 4.261437 5.278256 5.288560 4.288820 37 H 1.085543 2.135912 3.391185 3.877703 3.405632 38 H 2.150073 1.085120 2.158721 3.411751 3.877460 39 H 3.877587 3.412051 2.158152 1.085199 2.150782 40 H 3.399217 3.877053 3.396383 2.145471 1.084702 41 H 8.181149 8.959700 8.577744 7.315347 6.349370 42 H 11.861172 12.842780 12.665414 11.468374 10.366051 43 H 11.001331 12.151102 12.249958 11.210817 9.959025 44 H 7.009263 8.162979 8.482547 7.723173 6.495712 45 H 5.329468 6.426768 6.734771 6.035887 4.855049 46 H 6.420455 7.400761 7.264978 6.099119 4.870843 47 H 6.812806 7.963359 8.097679 7.116307 5.803745 48 H 7.821120 8.914947 8.896101 7.772584 6.495309 26 27 28 29 30 26 C 0.000000 27 C 1.394663 0.000000 28 C 2.409079 1.387530 0.000000 29 C 2.826867 2.431372 1.387819 0.000000 30 C 2.444811 2.789232 2.385698 1.391916 0.000000 31 C 1.396621 2.382910 2.727162 2.397611 1.386429 32 H 5.524204 5.433493 6.218296 7.007581 7.078562 33 H 3.011996 3.470733 3.838579 3.837281 3.415957 34 H 3.193140 3.611767 4.998549 5.878682 5.632752 35 H 2.760336 4.046863 5.008195 5.061016 4.100715 36 H 7.273638 8.292859 9.589394 10.019675 9.199131 37 H 8.272948 9.076747 10.449749 11.099676 10.459515 38 H 9.977917 10.545637 11.930974 12.767305 12.310711 39 H 8.080490 8.105926 9.389586 10.528814 10.516049 40 H 5.843834 6.073847 7.417996 8.428411 8.269403 41 H 2.146913 1.082962 2.149618 3.407547 3.872103 42 H 3.911288 3.408015 2.149663 1.084631 2.165641 43 H 3.412964 3.873651 3.383971 2.165745 1.084944 44 H 2.734465 3.970548 4.899712 4.951651 4.023697 45 H 3.452958 4.465810 5.684223 6.107279 5.411506 46 H 3.329219 3.685356 4.787277 5.492857 5.259307 47 H 4.010525 4.750505 5.682520 6.006191 5.437611 48 H 2.666074 3.209003 3.969774 4.287196 3.889937 31 32 33 34 35 31 C 0.000000 32 H 6.386716 0.000000 33 H 2.969549 4.161610 0.000000 34 H 4.429250 4.950112 4.904248 0.000000 35 H 2.820594 7.098851 4.725390 3.485403 0.000000 36 H 7.829110 8.705662 8.502424 5.182590 5.218456 37 H 9.079809 8.280275 9.184065 5.565462 6.812522 38 H 10.966352 8.990068 10.794498 6.948032 8.935676 39 H 9.378171 7.262863 9.386345 4.963030 8.062627 40 H 7.076408 6.386647 7.486877 2.706420 5.605569 41 H 3.371169 5.070306 4.047220 3.174365 4.530432 42 H 3.392122 7.768292 4.599921 6.933883 6.070537 43 H 2.137547 7.884818 3.952606 6.553620 4.571457 44 H 2.791954 5.161771 2.697710 3.637904 2.570652 45 H 4.094150 4.604781 3.799003 2.547416 3.050741 46 H 4.260581 7.299112 6.139746 2.627501 3.063755 47 H 4.436270 8.522648 6.744979 3.875779 2.519970 48 H 3.082466 7.769333 5.613885 3.727670 2.482635 36 37 38 39 40 36 H 0.000000 37 H 2.326278 0.000000 38 H 4.728009 2.463798 0.000000 39 H 6.302287 4.962841 4.305824 0.000000 40 H 4.755167 4.301058 4.962143 2.478740 0.000000 41 H 8.189476 8.737460 9.999810 7.253820 5.384970 42 H 11.087747 12.184200 13.838057 11.504147 9.449681 43 H 9.713162 11.110130 13.066668 11.483342 9.191732 44 H 5.977685 7.012568 8.964423 8.248638 6.071142 45 H 4.773589 5.423530 7.239539 6.620489 4.567087 46 H 5.812931 6.864883 8.431780 6.319967 3.977423 47 H 5.427205 7.011646 8.903239 7.523373 5.123657 48 H 6.729070 8.112534 9.911683 8.028161 5.642658 41 42 43 44 45 41 H 0.000000 42 H 4.293202 0.000000 43 H 4.956588 2.524191 0.000000 44 H 4.458251 5.947932 4.503214 0.000000 45 H 4.540496 7.162780 6.064470 1.773974 0.000000 46 H 3.523916 6.457251 6.094539 4.759657 4.396795 47 H 4.918414 6.930098 6.018822 4.918005 4.841444 48 H 3.564424 5.192551 4.590352 4.422747 4.743154 46 47 48 46 H 0.000000 47 H 1.776402 0.000000 48 H 1.773749 1.773657 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329338 0.0738600 0.0661479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1770779707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1226789191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.009254 0.001917 -0.001727 Rot= 1.000000 -0.000043 -0.000086 0.000223 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2250 847. 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 3108 1494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988445 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000091590 0.000128302 0.000091968 2 9 -0.000001510 0.000030885 0.000017281 3 9 -0.000030198 0.000015928 0.000027862 4 8 0.000021945 -0.000006287 0.000038749 5 7 -0.000004342 -0.000102414 0.000012883 6 7 -0.000005235 0.000072120 -0.000117202 7 7 -0.000039310 -0.000031162 0.000059774 8 7 0.000137936 -0.000017937 0.000008421 9 7 -0.000010059 0.000020761 0.000110620 10 6 0.000172275 0.000013415 0.000070314 11 6 -0.000032512 0.000091672 -0.000041980 12 6 -0.000042479 0.000150873 0.000041082 13 6 0.000105434 -0.000081990 0.000084316 14 6 -0.000119896 -0.000050003 -0.000017990 15 6 0.000006603 -0.000003961 -0.000043302 16 6 -0.000153080 -0.000095554 -0.000011710 17 6 -0.000052403 -0.000126137 0.000019841 18 6 -0.000051126 0.000124980 -0.000033796 19 6 0.000014518 -0.000033854 -0.000248723 20 6 -0.000053037 0.000030283 0.000006067 21 6 -0.000026716 0.000002596 0.000129207 22 6 -0.000116610 0.000057851 0.000035077 23 6 0.000005372 0.000014254 0.000094109 24 6 0.000042151 -0.000006659 -0.000087995 25 6 0.000123284 -0.000058449 -0.000032482 26 6 0.000000822 0.000038484 -0.000005053 27 6 -0.000007699 0.000005823 0.000001699 28 6 0.000101247 -0.000040575 -0.000080265 29 6 -0.000065363 0.000043254 0.000047762 30 6 -0.000004168 0.000015096 -0.000017344 31 6 0.000017469 -0.000076107 -0.000065254 32 1 0.000006916 0.000001108 0.000014536 33 1 -0.000005325 -0.000025449 0.000016644 34 1 -0.000015383 0.000011921 -0.000071184 35 1 0.000007930 -0.000090223 0.000013279 36 1 -0.000021439 -0.000023399 0.000003762 37 1 0.000010011 -0.000014689 0.000012604 38 1 -0.000035350 0.000012110 0.000009401 39 1 0.000015336 -0.000002795 -0.000030758 40 1 0.000021571 -0.000003781 -0.000002015 41 1 -0.000001286 -0.000002617 0.000006549 42 1 0.000005489 0.000001374 -0.000010510 43 1 0.000003325 -0.000001341 -0.000000677 44 1 -0.000007123 -0.000050081 0.000013554 45 1 -0.000046945 0.000026074 -0.000038202 46 1 0.000002165 -0.000001570 0.000001530 47 1 0.000032296 0.000037056 -0.000002451 48 1 0.000002911 0.000000815 -0.000029998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248723 RMS 0.000059186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212150 RMS 0.000039483 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= -1.09D-05 DEPred=-1.17D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.1213D-01 9.5705D-02 Trust test= 9.33D-01 RLast= 3.19D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00327 0.00485 0.00783 0.00882 Eigenvalues --- 0.01142 0.01204 0.01304 0.01525 0.01659 Eigenvalues --- 0.01696 0.01798 0.01803 0.01971 0.02043 Eigenvalues --- 0.02067 0.02123 0.02128 0.02134 0.02168 Eigenvalues --- 0.02170 0.02180 0.02195 0.02201 0.02204 Eigenvalues --- 0.02216 0.02218 0.02228 0.02235 0.02244 Eigenvalues --- 0.02248 0.02283 0.02369 0.02429 0.02485 Eigenvalues --- 0.02537 0.02760 0.03344 0.04529 0.04779 Eigenvalues --- 0.05059 0.05451 0.05546 0.05605 0.05643 Eigenvalues --- 0.05929 0.06814 0.08224 0.09405 0.12567 Eigenvalues --- 0.15666 0.15945 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16072 0.16291 0.17462 Eigenvalues --- 0.18748 0.19371 0.21058 0.21771 0.22014 Eigenvalues --- 0.22413 0.22864 0.23238 0.23522 0.23698 Eigenvalues --- 0.23961 0.24204 0.24570 0.24906 0.24987 Eigenvalues --- 0.24995 0.24999 0.25030 0.25285 0.25813 Eigenvalues --- 0.26656 0.28079 0.29148 0.29990 0.30332 Eigenvalues --- 0.30573 0.32465 0.33385 0.34441 0.34450 Eigenvalues --- 0.34558 0.34593 0.34751 0.34963 0.35283 Eigenvalues --- 0.35359 0.35373 0.35392 0.35424 0.35441 Eigenvalues --- 0.35641 0.35883 0.35902 0.36024 0.36154 Eigenvalues --- 0.39486 0.41068 0.41444 0.41740 0.42323 Eigenvalues --- 0.43022 0.43443 0.44589 0.45351 0.46375 Eigenvalues --- 0.46554 0.46689 0.46859 0.46920 0.47475 Eigenvalues --- 0.47764 0.47859 0.48424 0.49722 0.52303 Eigenvalues --- 0.52722 0.53625 0.54244 0.56078 0.59484 Eigenvalues --- 0.64012 0.64414 1.26029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.95752938D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23901 -0.00253 0.05441 -0.12178 -0.07385 RFO-DIIS coefs: -0.04083 -0.05443 Iteration 1 RMS(Cart)= 0.00352888 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28091 0.00002 -0.00048 0.00025 -0.00023 3.28068 R2 3.24162 -0.00003 0.00017 -0.00012 0.00005 3.24168 R3 2.56291 0.00002 0.00014 0.00001 0.00015 2.56306 R4 2.54251 -0.00004 -0.00004 -0.00011 -0.00015 2.54236 R5 2.65359 -0.00001 -0.00010 -0.00011 -0.00021 2.65338 R6 1.84836 -0.00006 0.00014 -0.00021 -0.00007 1.84829 R7 2.54946 0.00003 -0.00032 0.00032 -0.00001 2.54945 R8 2.54216 0.00003 0.00016 -0.00010 0.00005 2.54221 R9 2.72419 0.00010 -0.00035 0.00024 -0.00011 2.72408 R10 2.49720 0.00002 0.00004 0.00005 0.00009 2.49728 R11 2.56649 0.00000 -0.00012 0.00003 -0.00009 2.56640 R12 2.49682 0.00007 -0.00036 0.00038 0.00002 2.49684 R13 2.46376 0.00005 0.00003 0.00007 0.00010 2.46386 R14 2.60045 0.00002 -0.00014 0.00011 -0.00003 2.60042 R15 2.19798 0.00005 -0.00010 0.00006 -0.00004 2.19794 R16 2.04381 0.00001 -0.00009 0.00013 0.00004 2.04385 R17 2.04224 -0.00002 0.00006 -0.00005 0.00002 2.04225 R18 2.93694 0.00012 -0.00054 0.00056 0.00002 2.93696 R19 2.06113 -0.00003 0.00022 -0.00016 0.00005 2.06119 R20 2.06212 -0.00004 0.00020 -0.00016 0.00004 2.06216 R21 2.95289 0.00016 -0.00057 0.00078 0.00020 2.95309 R22 2.87255 0.00008 -0.00018 0.00038 0.00020 2.87275 R23 2.89696 0.00001 0.00005 -0.00001 0.00003 2.89699 R24 2.83794 0.00008 -0.00044 0.00053 0.00010 2.83804 R25 2.06605 -0.00006 0.00012 -0.00017 -0.00005 2.06601 R26 2.06420 0.00000 -0.00001 -0.00000 -0.00001 2.06420 R27 2.06565 -0.00005 0.00013 -0.00018 -0.00004 2.06561 R28 2.06562 0.00003 -0.00007 0.00012 0.00005 2.06567 R29 2.59171 0.00000 0.00005 -0.00005 0.00000 2.59171 R30 2.04276 0.00002 -0.00005 0.00008 0.00002 2.04279 R31 2.77198 -0.00002 -0.00001 -0.00006 -0.00007 2.77191 R32 2.70107 -0.00008 0.00027 -0.00026 0.00001 2.70108 R33 2.65105 0.00009 -0.00027 0.00029 0.00002 2.65107 R34 2.65049 0.00014 -0.00038 0.00042 0.00004 2.65054 R35 2.61902 -0.00008 0.00010 -0.00021 -0.00011 2.61891 R36 2.05138 -0.00001 0.00005 -0.00003 0.00002 2.05140 R37 2.65071 0.00015 -0.00032 0.00043 0.00011 2.65082 R38 2.05058 0.00001 -0.00001 0.00005 0.00004 2.05062 R39 2.64914 0.00007 -0.00021 0.00022 0.00001 2.64915 R40 2.62054 -0.00008 0.00015 -0.00024 -0.00009 2.62045 R41 2.05073 0.00003 -0.00005 0.00010 0.00005 2.05078 R42 2.04979 0.00000 0.00002 0.00001 0.00002 2.04981 R43 2.63553 0.00003 -0.00017 0.00015 -0.00002 2.63551 R44 2.63923 0.00000 0.00008 -0.00005 0.00003 2.63926 R45 2.62205 0.00005 -0.00007 0.00016 0.00009 2.62215 R46 2.04650 0.00000 -0.00001 -0.00000 -0.00002 2.04648 R47 2.62260 0.00005 -0.00016 0.00016 0.00000 2.62260 R48 2.63034 -0.00003 0.00011 -0.00010 0.00002 2.63036 R49 2.04966 0.00001 -0.00005 0.00005 -0.00000 2.04965 R50 2.61997 -0.00000 -0.00008 0.00001 -0.00007 2.61990 R51 2.05025 -0.00000 0.00002 -0.00001 0.00001 2.05026 A1 1.56394 0.00005 -0.00018 0.00035 0.00017 1.56411 A2 1.85240 -0.00003 0.00087 -0.00089 -0.00002 1.85238 A3 1.91572 -0.00007 0.00046 -0.00074 -0.00029 1.91544 A4 2.10978 0.00005 0.00025 0.00043 0.00068 2.11046 A5 2.25321 0.00003 -0.00055 0.00033 -0.00023 2.25298 A6 1.78546 0.00013 -0.00088 0.00140 0.00052 1.78598 A7 1.78411 0.00008 -0.00059 0.00101 0.00042 1.78453 A8 1.96208 -0.00005 0.00007 -0.00011 -0.00004 1.96205 A9 2.01171 -0.00012 0.00094 -0.00151 -0.00058 2.01113 A10 2.12111 0.00005 -0.00050 0.00076 0.00026 2.12138 A11 2.15034 0.00007 -0.00043 0.00075 0.00031 2.15065 A12 1.92771 -0.00001 0.00008 -0.00015 -0.00007 1.92764 A13 2.14401 -0.00002 0.00032 -0.00033 -0.00001 2.14400 A14 2.21143 0.00003 -0.00039 0.00048 0.00008 2.21152 A15 1.94239 0.00003 0.00037 -0.00021 0.00016 1.94255 A16 1.90462 0.00002 -0.00058 0.00048 -0.00010 1.90452 A17 1.86411 0.00000 0.00004 0.00031 0.00034 1.86446 A18 1.93431 -0.00001 -0.00015 -0.00013 -0.00028 1.93403 A19 1.91794 -0.00002 -0.00019 0.00011 -0.00008 1.91786 A20 1.89867 -0.00001 0.00052 -0.00054 -0.00003 1.89865 A21 1.91729 0.00001 -0.00020 0.00044 0.00025 1.91754 A22 1.93033 -0.00001 -0.00005 0.00003 -0.00001 1.93032 A23 1.87256 0.00000 -0.00002 -0.00004 -0.00005 1.87250 A24 1.91088 0.00002 -0.00009 0.00022 0.00013 1.91101 A25 1.90207 -0.00001 0.00027 -0.00040 -0.00014 1.90194 A26 1.93023 -0.00002 0.00009 -0.00026 -0.00018 1.93005 A27 1.93953 -0.00007 0.00027 -0.00047 -0.00021 1.93932 A28 1.91491 -0.00002 -0.00051 0.00062 0.00010 1.91501 A29 1.88946 0.00005 -0.00005 0.00011 0.00005 1.88952 A30 1.91356 0.00009 -0.00065 0.00072 0.00007 1.91363 A31 1.91010 -0.00002 0.00046 -0.00055 -0.00009 1.91001 A32 1.89561 -0.00003 0.00051 -0.00043 0.00008 1.89569 A33 1.92029 0.00000 -0.00019 -0.00001 -0.00021 1.92008 A34 1.93001 -0.00003 0.00027 -0.00023 0.00004 1.93005 A35 1.92809 0.00001 0.00004 0.00009 0.00013 1.92822 A36 1.89802 0.00001 -0.00009 0.00011 0.00002 1.89804 A37 1.89388 -0.00000 -0.00016 0.00007 -0.00008 1.89380 A38 1.89276 0.00000 0.00012 -0.00002 0.00009 1.89285 A39 1.98172 -0.00002 0.00021 -0.00027 -0.00007 1.98165 A40 2.15361 0.00006 0.00071 -0.00006 0.00064 2.15425 A41 2.14786 -0.00004 -0.00091 0.00034 -0.00057 2.14729 A42 1.92677 -0.00006 0.00020 -0.00043 -0.00023 1.92654 A43 2.10886 0.00002 -0.00017 0.00024 0.00007 2.10892 A44 2.24722 0.00004 -0.00002 0.00022 0.00020 2.24742 A45 1.99016 0.00008 -0.00030 0.00044 0.00015 1.99031 A46 2.08384 -0.00007 0.00013 -0.00029 -0.00016 2.08369 A47 2.20912 -0.00002 0.00016 -0.00016 0.00000 2.20912 A48 2.11582 0.00000 0.00010 -0.00006 0.00004 2.11586 A49 2.08959 -0.00005 0.00011 -0.00023 -0.00012 2.08947 A50 2.07777 0.00005 -0.00021 0.00029 0.00008 2.07785 A51 2.10719 -0.00004 0.00014 -0.00021 -0.00006 2.10712 A52 2.09730 0.00004 -0.00024 0.00028 0.00004 2.09734 A53 2.07852 0.00000 0.00009 -0.00007 0.00002 2.07854 A54 2.08908 -0.00003 0.00019 -0.00016 0.00003 2.08911 A55 2.10234 -0.00002 0.00019 -0.00021 -0.00002 2.10232 A56 2.09172 0.00005 -0.00038 0.00038 -0.00001 2.09171 A57 2.09255 0.00002 0.00018 -0.00005 0.00013 2.09268 A58 2.09442 -0.00009 0.00026 -0.00037 -0.00011 2.09431 A59 2.09620 0.00007 -0.00044 0.00042 -0.00002 2.09618 A60 2.08907 -0.00005 0.00032 -0.00030 0.00002 2.08910 A61 2.09191 0.00005 -0.00039 0.00037 -0.00003 2.09188 A62 2.10220 0.00000 0.00007 -0.00007 0.00000 2.10220 A63 2.10701 -0.00001 -0.00000 -0.00005 -0.00005 2.10695 A64 2.08204 0.00002 -0.00018 0.00022 0.00004 2.08207 A65 2.09411 -0.00002 0.00019 -0.00017 0.00002 2.09413 A66 2.09951 0.00003 -0.00035 0.00039 0.00003 2.09954 A67 2.13691 -0.00000 0.00019 -0.00020 -0.00001 2.13690 A68 2.04609 -0.00003 0.00014 -0.00016 -0.00002 2.04606 A69 2.09386 0.00001 -0.00009 0.00010 0.00001 2.09387 A70 2.08714 -0.00001 -0.00003 -0.00010 -0.00013 2.08701 A71 2.10216 0.00000 0.00012 -0.00000 0.00012 2.10228 A72 2.07116 0.00001 -0.00001 0.00008 0.00006 2.07123 A73 2.07676 0.00002 -0.00011 0.00009 -0.00002 2.07674 A74 2.13526 -0.00003 0.00013 -0.00017 -0.00004 2.13522 A75 2.06369 0.00002 -0.00009 0.00011 0.00003 2.06371 A76 2.09951 -0.00001 0.00001 -0.00010 -0.00009 2.09942 A77 2.11999 -0.00001 0.00008 -0.00002 0.00006 2.12005 A78 2.08221 -0.00001 0.00006 -0.00008 -0.00002 2.08219 A79 2.11973 0.00000 0.00005 0.00002 0.00007 2.11980 A80 2.08125 0.00001 -0.00011 0.00005 -0.00006 2.08119 A81 2.08367 -0.00001 0.00018 -0.00019 -0.00001 2.08366 A82 2.05420 -0.00002 -0.00004 0.00000 -0.00004 2.05416 A83 2.14527 0.00004 -0.00014 0.00019 0.00004 2.14531 A84 3.14338 -0.00021 0.00114 -0.00902 -0.00788 3.13551 A85 3.14329 -0.00004 -0.00033 -0.00124 -0.00157 3.14173 D1 0.00212 -0.00008 -0.00067 -0.00193 -0.00260 -0.00048 D2 3.13988 -0.00003 -0.00028 0.00025 -0.00003 3.13985 D3 0.00601 0.00008 0.00045 0.00219 0.00264 0.00865 D4 -3.10993 0.00003 0.00029 0.00087 0.00116 -3.10877 D5 1.26465 0.00003 0.00213 -0.00027 0.00186 1.26651 D6 -0.84667 0.00000 0.00241 -0.00086 0.00155 -0.84512 D7 -2.95328 0.00002 0.00233 -0.00053 0.00180 -2.95148 D8 0.00930 0.00000 0.00000 -0.00026 -0.00026 0.00904 D9 3.05822 0.00002 0.00143 -0.00002 0.00142 3.05963 D10 -0.01113 -0.00001 0.00006 0.00013 0.00018 -0.01095 D11 3.13792 0.00000 -0.00066 0.00022 -0.00044 3.13748 D12 -3.05020 -0.00002 -0.00160 -0.00014 -0.00174 -3.05194 D13 0.09885 -0.00002 -0.00232 -0.00004 -0.00236 0.09649 D14 -1.56770 0.00003 0.00158 0.00031 0.00188 -1.56582 D15 2.57538 0.00001 0.00192 0.00028 0.00220 2.57758 D16 0.52568 0.00002 0.00159 0.00050 0.00209 0.52778 D17 1.46143 0.00004 0.00340 0.00054 0.00393 1.46536 D18 -0.67868 0.00002 0.00373 0.00052 0.00425 -0.67443 D19 -2.72837 0.00003 0.00341 0.00074 0.00415 -2.72423 D20 -0.00482 0.00000 -0.00006 0.00033 0.00027 -0.00455 D21 3.12912 -0.00000 0.00018 -0.00019 -0.00001 3.12910 D22 -0.00152 -0.00001 0.00010 -0.00027 -0.00017 -0.00170 D23 -3.13532 0.00000 -0.00015 0.00027 0.00012 -3.13520 D24 0.00749 0.00001 -0.00009 0.00008 -0.00001 0.00747 D25 3.14126 -0.00000 0.00066 -0.00002 0.00064 -3.14128 D26 -0.00972 0.00005 0.00069 0.00111 0.00180 -0.00792 D27 3.13570 0.00000 0.00030 -0.00107 -0.00077 3.13493 D28 0.01467 0.00002 -0.00033 0.00065 0.00031 0.01498 D29 -3.13791 -0.00001 -0.00049 -0.00018 -0.00067 -3.13858 D30 0.93184 -0.00002 -0.00026 0.00070 0.00044 0.93228 D31 3.05482 -0.00001 -0.00050 0.00117 0.00067 3.05549 D32 -1.11509 -0.00002 -0.00028 0.00073 0.00045 -1.11464 D33 3.05475 0.00002 -0.00085 0.00108 0.00023 3.05498 D34 -1.10545 0.00003 -0.00109 0.00155 0.00046 -1.10499 D35 1.00783 0.00002 -0.00087 0.00111 0.00024 1.00807 D36 -1.12937 -0.00002 -0.00042 0.00038 -0.00003 -1.12940 D37 0.99362 -0.00001 -0.00066 0.00085 0.00019 0.99381 D38 3.10690 -0.00002 -0.00044 0.00041 -0.00003 3.10687 D39 -1.03711 -0.00002 0.00122 -0.00038 0.00084 -1.03627 D40 1.08197 0.00004 0.00023 0.00062 0.00085 1.08282 D41 -3.13522 0.00002 0.00052 0.00052 0.00104 -3.13417 D42 3.13096 -0.00004 0.00156 -0.00110 0.00045 3.13141 D43 -1.03315 0.00002 0.00056 -0.00010 0.00047 -1.03268 D44 1.03285 -0.00000 0.00086 -0.00020 0.00066 1.03351 D45 1.03481 -0.00003 0.00123 -0.00058 0.00065 1.03546 D46 -3.12929 0.00002 0.00024 0.00043 0.00067 -3.12862 D47 -1.06330 0.00000 0.00053 0.00033 0.00086 -1.06244 D48 -0.03665 -0.00000 0.00210 -0.00032 0.00178 -0.03487 D49 -3.13752 -0.00001 0.00303 -0.00131 0.00171 -3.13580 D50 2.03844 0.00000 0.00201 -0.00004 0.00197 2.04041 D51 -1.06243 -0.00000 0.00293 -0.00103 0.00190 -1.06053 D52 -2.14333 0.00002 0.00212 -0.00019 0.00193 -2.14140 D53 1.03898 0.00001 0.00304 -0.00118 0.00187 1.04085 D54 1.00374 0.00000 -0.00161 0.00128 -0.00033 1.00341 D55 3.10076 -0.00000 -0.00167 0.00125 -0.00041 3.10035 D56 -1.08691 -0.00001 -0.00132 0.00113 -0.00018 -1.08709 D57 -1.11613 0.00001 -0.00070 0.00033 -0.00037 -1.11650 D58 0.98089 0.00000 -0.00076 0.00031 -0.00045 0.98044 D59 3.07641 -0.00000 -0.00041 0.00019 -0.00022 3.07619 D60 3.08958 0.00001 -0.00121 0.00076 -0.00046 3.08912 D61 -1.09659 0.00001 -0.00127 0.00073 -0.00054 -1.09712 D62 0.99893 0.00000 -0.00092 0.00061 -0.00031 0.99862 D63 2.34701 -0.00002 -0.00248 -0.00310 -0.00557 2.34144 D64 -0.79878 0.00003 -0.00205 -0.00071 -0.00276 -0.80154 D65 -1.80156 -0.00005 -0.00290 -0.00282 -0.00572 -1.80728 D66 1.33583 -0.00000 -0.00248 -0.00043 -0.00291 1.33292 D67 0.28483 -0.00005 -0.00242 -0.00333 -0.00575 0.27908 D68 -2.86096 0.00000 -0.00200 -0.00094 -0.00293 -2.86389 D69 -0.01277 -0.00007 -0.00017 -0.00208 -0.00225 -0.01502 D70 3.14075 -0.00005 -0.00000 -0.00119 -0.00119 3.13956 D71 3.10057 -0.00002 0.00000 -0.00063 -0.00062 3.09995 D72 -0.02910 0.00001 0.00018 0.00027 0.00045 -0.02866 D73 2.85163 0.00002 0.00054 0.00075 0.00129 2.85291 D74 -0.28810 0.00002 0.00044 0.00074 0.00118 -0.28692 D75 -0.30246 -0.00000 0.00035 -0.00018 0.00017 -0.30229 D76 2.84099 -0.00000 0.00026 -0.00019 0.00006 2.84106 D77 3.13216 -0.00000 -0.00007 -0.00014 -0.00022 3.13194 D78 -0.03005 0.00000 -0.00030 0.00009 -0.00021 -0.03026 D79 -0.01129 -0.00000 0.00003 -0.00014 -0.00011 -0.01140 D80 3.10969 0.00000 -0.00020 0.00010 -0.00010 3.10959 D81 -3.13552 0.00000 0.00011 0.00009 0.00020 -3.13532 D82 -0.00222 0.00000 0.00025 0.00003 0.00027 -0.00195 D83 0.00789 0.00000 0.00002 0.00008 0.00010 0.00799 D84 3.14119 0.00000 0.00015 0.00002 0.00017 3.14136 D85 0.00685 0.00000 -0.00007 0.00008 0.00000 0.00686 D86 3.13809 0.00000 -0.00014 0.00023 0.00009 3.13818 D87 -3.11434 -0.00000 0.00015 -0.00016 -0.00000 -3.11435 D88 0.01689 -0.00000 0.00009 -0.00000 0.00008 0.01698 D89 3.13891 0.00000 -0.00000 0.00024 0.00023 3.13915 D90 0.00107 0.00000 0.00008 0.00004 0.00011 0.00119 D91 0.00761 0.00000 0.00006 0.00009 0.00015 0.00776 D92 -3.13023 -0.00000 0.00014 -0.00011 0.00003 -3.13020 D93 3.14094 -0.00001 0.00005 -0.00029 -0.00025 3.14069 D94 0.00276 -0.00000 -0.00010 -0.00012 -0.00022 0.00254 D95 -0.00441 -0.00000 -0.00003 -0.00009 -0.00013 -0.00454 D96 3.14059 0.00000 -0.00018 0.00008 -0.00010 3.14049 D97 -0.00014 0.00000 -0.00001 0.00003 0.00002 -0.00012 D98 -3.13338 -0.00000 -0.00014 0.00009 -0.00005 -3.13343 D99 3.13803 -0.00000 0.00013 -0.00014 -0.00001 3.13801 D100 0.00478 -0.00000 0.00000 -0.00008 -0.00008 0.00470 D101 -3.10241 -0.00000 0.00009 -0.00041 -0.00032 -3.10273 D102 0.03157 -0.00000 0.00007 -0.00039 -0.00032 0.03125 D103 0.00053 0.00001 -0.00078 0.00053 -0.00025 0.00027 D104 3.13450 0.00001 -0.00081 0.00055 -0.00025 3.13425 D105 -0.02987 0.00002 0.00018 0.00077 0.00095 -0.02892 D106 3.10101 -0.00000 0.00005 0.00016 0.00021 3.10122 D107 -3.13191 0.00002 0.00109 -0.00020 0.00089 -3.13103 D108 -0.00103 -0.00001 0.00095 -0.00081 0.00014 -0.00089 D109 3.13983 -0.00000 0.00033 -0.00028 0.00005 3.13988 D110 0.00044 0.00000 0.00013 0.00010 0.00024 0.00068 D111 0.00592 -0.00000 0.00035 -0.00030 0.00005 0.00598 D112 -3.13347 0.00000 0.00015 0.00008 0.00024 -3.13323 D113 -3.14032 0.00000 0.00020 -0.00010 0.00010 -3.14022 D114 0.00028 0.00000 -0.00015 0.00022 0.00007 0.00035 D115 -0.00094 -0.00001 0.00040 -0.00049 -0.00008 -0.00102 D116 3.13966 -0.00000 0.00005 -0.00016 -0.00012 3.13955 D117 0.00044 0.00000 -0.00025 0.00022 -0.00004 0.00040 D118 3.14127 -0.00000 -0.00039 0.00025 -0.00015 3.14113 D119 -3.14015 -0.00000 0.00011 -0.00011 -0.00000 -3.14015 D120 0.00068 -0.00000 -0.00003 -0.00008 -0.00011 0.00057 D121 3.13160 -0.00002 -0.00057 -0.00016 -0.00073 3.13087 D122 0.00055 0.00001 -0.00044 0.00044 0.00001 0.00056 D123 -0.00925 -0.00002 -0.00043 -0.00019 -0.00062 -0.00987 D124 -3.14030 0.00001 -0.00030 0.00041 0.00011 -3.14019 Item Value Threshold Converged? Maximum Force 0.000212 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.014525 0.000006 NO RMS Displacement 0.003529 0.000004 NO Predicted change in Energy=-2.436284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997098 7.975519 6.699551 2 9 0 -2.021410 10.799002 2.827283 3 9 0 2.450358 9.486612 0.043382 4 8 0 1.048635 8.394749 4.495525 5 7 0 1.086250 11.150272 5.101392 6 7 0 2.098768 10.864636 5.945978 7 7 0 2.722307 12.462479 4.469897 8 7 0 -0.528049 7.362974 6.474848 9 7 0 3.813427 4.279472 11.923935 10 6 0 3.052621 11.678382 5.528416 11 6 0 1.476624 12.095071 4.226898 12 6 0 -0.145087 10.401801 5.141228 13 6 0 -0.085941 9.167060 4.199228 14 6 0 -1.387695 8.319212 4.368496 15 6 0 -1.374747 7.096769 3.443496 16 6 0 -1.518482 7.870876 5.795863 17 6 0 -2.202664 7.290238 8.056729 18 6 0 -0.887647 7.035532 7.762122 19 6 0 3.018788 4.748085 11.215589 20 6 0 0.113293 6.454665 8.663407 21 6 0 -0.089281 6.422162 10.051211 22 6 0 0.858306 5.860550 10.892224 23 6 0 2.037175 5.325674 10.351954 24 6 0 2.255359 5.360903 8.967615 25 6 0 1.298410 5.921752 8.135396 26 6 0 0.056501 9.646881 2.763794 27 6 0 1.195875 9.328302 2.025290 28 6 0 1.339914 9.808384 0.731401 29 6 0 0.381733 10.609019 0.125664 30 6 0 -0.760255 10.933717 0.852222 31 6 0 -0.901970 10.452143 2.144542 32 1 0 4.019932 11.711149 6.011126 33 1 0 0.829306 12.479383 3.451511 34 1 0 0.861503 7.952654 5.347675 35 1 0 -2.243768 8.952936 4.121916 36 1 0 -2.741159 7.094482 8.973384 37 1 0 -0.986264 6.856142 10.481918 38 1 0 0.698461 5.840628 11.965343 39 1 0 3.169267 4.946858 8.554030 40 1 0 1.459000 5.944638 7.062880 41 1 0 1.966679 8.711846 2.470970 42 1 0 0.529398 10.967607 -0.887267 43 1 0 -1.542040 11.556253 0.429871 44 1 0 -0.971587 11.058825 4.867512 45 1 0 -0.282879 10.075057 6.173251 46 1 0 -0.493345 6.484131 3.645934 47 1 0 -2.269110 6.487835 3.598814 48 1 0 -1.346770 7.409698 2.396514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890653 0.000000 3 F 8.732855 5.428552 0.000000 4 O 4.626169 4.241302 4.793596 0.000000 5 N 5.413585 3.866848 5.496545 2.821594 0.000000 6 N 5.906159 5.167827 6.071508 3.050727 1.349113 7 N 7.603668 5.288495 5.340765 4.398666 2.190287 8 N 2.553802 5.228877 7.398953 2.732803 4.340042 9 N 9.345491 12.621358 13.042998 8.930893 10.059447 10 C 7.189009 5.815085 5.937354 3.983098 2.080352 11 C 6.564976 3.984339 5.025338 3.734664 1.345279 12 C 4.055759 3.005444 5.793266 2.422842 1.441522 13 C 4.018236 2.879498 4.879137 1.404108 2.474078 14 C 2.853440 2.987690 5.899159 2.440808 3.830462 15 C 3.742474 3.808467 5.648322 2.943517 5.023545 16 C 1.736061 4.199920 7.173097 2.924963 4.245156 17 C 1.715421 6.300110 9.523045 4.947025 5.869483 18 C 2.542129 6.308864 8.759510 4.033276 5.282692 19 C 8.185464 11.505689 12.148866 7.895500 9.061241 20 C 3.980485 7.582253 9.431829 4.691485 5.973551 21 C 4.701270 8.664583 10.770202 6.004298 6.945329 22 C 6.075833 9.885562 11.549039 6.883033 7.846454 23 C 6.760594 10.151360 11.124333 6.685372 7.899278 24 C 6.290361 9.250263 9.833689 5.537147 7.059128 25 C 4.973028 7.936299 8.917169 4.407580 6.048769 26 C 5.254341 2.376790 3.627241 2.356067 2.963938 27 C 6.423376 3.627268 2.350904 2.644855 3.576869 28 C 7.601834 4.083203 1.345359 4.031357 4.578409 29 C 7.846516 3.620764 2.354947 4.944030 5.054420 30 C 6.924280 2.347237 3.613359 4.795007 4.638094 31 C 5.592078 1.356315 4.072496 3.683049 3.630891 32 H 7.979196 6.889606 6.559427 4.703633 3.122288 33 H 6.743583 3.367480 4.816619 4.221647 2.134166 34 H 4.088630 4.771296 5.745695 0.978073 3.214953 35 H 2.857806 2.265718 6.241318 3.360219 4.108124 36 H 2.451948 7.212217 10.602785 6.008698 6.789022 37 H 4.427501 8.672435 11.300123 6.507306 7.189223 38 H 6.778162 10.746502 12.589499 7.902173 8.686571 39 H 7.115893 9.694656 9.672504 5.732059 7.398784 40 H 4.910529 7.322458 7.924753 3.572500 5.575392 41 H 6.562176 4.515311 2.593722 2.245479 3.693263 42 H 8.885301 4.509205 2.597988 5.988627 6.017266 43 H 7.365307 2.559455 4.513538 5.765089 5.375485 44 H 4.118960 2.309150 6.119950 3.364070 2.073103 45 H 3.471604 3.839543 6.737369 2.722339 2.044379 46 H 4.221089 4.650084 5.537025 2.598070 5.136764 47 H 3.515357 4.386659 6.626246 3.930374 5.937550 48 H 4.643260 3.482540 4.926356 3.333787 5.218031 6 7 8 9 10 6 N 0.000000 7 N 2.262901 0.000000 8 N 4.409252 6.370996 0.000000 9 N 9.057616 11.122717 7.618985 0.000000 10 C 1.321506 1.358079 5.686798 9.809452 0.000000 11 C 2.203694 1.321273 5.609343 11.215552 2.085987 12 C 2.428317 3.594305 3.340610 9.957804 3.464810 13 C 3.271980 4.338123 2.937453 9.938042 4.233680 14 C 4.595982 5.836871 2.467813 10.022765 5.687340 15 C 5.703029 6.828630 3.158616 10.333061 6.703704 16 C 4.697832 6.389467 1.303819 8.881481 5.955133 17 C 5.977784 7.992045 2.304771 7.759726 7.298369 18 C 5.184504 7.302210 1.376083 6.856868 6.486232 19 C 8.125726 10.252031 6.472427 1.163101 8.965159 20 C 5.547465 7.777295 2.454818 5.390130 6.764247 21 C 6.432423 8.691463 3.723978 4.830046 7.612822 22 C 7.144575 9.397140 4.867490 3.506704 8.211736 23 C 7.077889 9.273726 5.075718 2.592437 8.040805 24 C 6.280596 8.419020 4.239049 3.512391 7.237006 25 C 5.465000 7.631807 2.858408 4.834813 6.558383 26 C 3.972414 4.236142 4.396573 11.261960 4.554872 27 C 4.306661 4.257835 5.160716 11.416016 4.608933 28 C 5.374323 4.788694 6.515866 12.726349 5.426013 29 C 6.073681 5.271239 7.188647 13.821681 6.121022 30 C 5.841672 5.249088 6.664686 13.703297 6.079419 31 C 4.860607 4.752275 5.332385 12.488930 5.347248 32 H 2.100405 2.150282 6.309183 9.499146 1.081560 33 H 3.231301 2.149616 6.095951 12.162462 3.146151 34 H 3.220004 4.956975 1.883905 8.090322 4.326050 35 H 5.083248 6.090967 3.317825 10.927139 6.120297 36 H 6.841355 8.885170 3.348525 7.719626 8.151554 37 H 6.794129 9.018255 4.064904 5.635217 8.006483 38 H 7.964563 10.204243 5.828155 3.484529 9.003081 39 H 6.554998 8.565307 4.881676 3.495226 7.381149 40 H 5.085582 7.127535 2.511139 5.652076 6.145732 41 H 4.089943 4.316704 4.906543 10.602592 4.396314 42 H 7.011902 5.978520 8.265127 14.820354 6.930573 43 H 6.645394 5.943712 7.426542 14.620057 6.864473 44 H 3.260042 3.971548 4.054573 10.892616 4.124911 45 H 2.519390 4.199088 2.739792 9.134489 3.756597 46 H 5.585523 6.838127 2.962487 9.588227 6.564895 47 H 6.613918 7.833862 3.474008 10.544276 7.680231 48 H 6.033823 6.810793 4.159964 11.278196 6.883685 11 12 13 14 15 11 C 0.000000 12 C 2.516566 0.000000 13 C 3.318979 1.554171 0.000000 14 C 4.741464 2.545263 1.562709 0.000000 15 C 5.807499 3.913769 2.553087 1.533023 0.000000 16 C 5.410742 2.953022 2.506294 1.501827 2.480631 17 C 7.161786 4.734511 4.783648 3.914846 4.690926 18 C 6.609578 4.330387 4.228517 3.662592 4.346441 19 C 10.256620 8.881018 8.854151 8.891160 9.231733 20 C 7.304482 5.296451 5.227396 4.916885 5.465713 21 C 8.279889 6.320489 6.463759 6.130083 6.765309 22 C 9.147574 7.396196 7.524679 7.324518 7.873900 23 C 9.146325 7.594801 7.557771 7.516168 7.905996 24 C 8.272233 6.768607 6.534986 6.570794 6.834237 25 C 7.308760 5.578492 5.286007 5.210808 5.526333 26 C 3.186072 2.502545 1.520193 2.534457 3.002255 27 C 3.546957 3.558039 2.528845 3.630938 3.687701 28 C 4.179250 4.690836 3.803970 4.783926 4.698691 29 C 4.497472 5.047411 4.346480 5.135729 5.140927 30 C 4.211984 4.365424 3.844245 4.426454 4.670596 31 C 3.562743 3.091202 2.557162 3.119502 3.628957 32 H 3.130380 4.451797 5.158833 6.591350 7.549025 33 H 1.080714 2.849724 3.516851 4.802392 5.816394 34 H 4.335219 2.655968 1.921292 2.480333 3.059289 35 H 4.870867 2.746392 2.169802 1.093283 2.158889 36 H 8.082370 5.688881 5.842801 4.953465 5.696204 37 H 8.522762 6.465466 6.754489 6.298861 7.053241 38 H 9.980336 8.251328 8.484867 8.258783 8.859907 39 H 8.525612 7.237995 6.882644 7.046798 7.168524 40 H 6.772807 5.111961 4.579448 4.582791 4.738930 41 H 3.843130 3.800760 2.721643 3.873834 3.836587 42 H 5.321946 6.092439 5.430750 6.189692 6.112664 43 H 4.880581 5.047883 4.694308 5.100493 5.384879 44 H 2.734580 1.090734 2.193113 2.815606 4.229449 45 H 3.311283 1.091247 2.181745 2.749682 4.184965 46 H 5.975026 4.207770 2.769516 2.165521 1.092326 47 H 6.772452 4.712711 3.507844 2.173303 1.093074 48 H 5.768412 4.234404 2.815633 2.172005 1.093105 16 17 18 19 20 16 C 0.000000 17 C 2.432439 0.000000 18 C 2.227539 1.371473 0.000000 19 C 7.727359 6.610938 5.693775 0.000000 20 C 3.590425 2.535724 1.466833 4.227050 0.000000 21 C 4.716924 3.032804 2.500707 3.717311 1.402887 22 C 5.971886 4.410621 3.771799 2.451495 2.423972 23 C 6.314960 5.206132 4.264438 1.429349 2.797702 24 C 5.531895 4.942269 3.759798 2.451888 2.424316 25 C 4.148179 3.759849 2.481670 3.718169 1.402603 26 C 3.850741 6.218741 5.717853 10.208142 6.708121 27 C 4.869193 7.216787 6.519900 10.428949 7.313984 28 C 6.129693 8.517708 7.879199 11.761949 8.698779 29 C 6.577188 8.977483 8.526232 12.817606 9.498619 30 C 5.864766 8.201243 7.934658 12.646840 9.046524 31 C 4.513886 6.829597 6.575002 11.410193 7.714025 32 H 6.743001 7.902508 7.000836 8.750599 7.065907 33 H 5.678593 7.571532 7.152958 11.173526 7.998359 34 H 2.423199 4.143294 3.119326 7.025350 3.714548 35 H 2.121082 4.271886 4.332044 9.782406 5.694052 36 H 3.492043 1.080997 2.214980 6.611357 2.941657 37 H 4.824112 2.747656 2.727489 4.585043 2.162682 38 H 6.862888 5.078893 4.648720 2.672022 3.409141 39 H 6.175140 5.881868 4.631223 2.673209 3.409460 40 H 3.765783 4.025687 2.680623 4.594526 2.152380 41 H 4.889630 7.113725 6.241273 9.658503 6.846617 42 H 7.645115 10.048994 9.606309 13.833244 10.571431 43 H 6.509718 8.763805 8.638696 13.545627 9.826365 44 H 3.365107 5.088113 4.957085 9.800336 6.064987 45 H 2.554907 3.871470 3.482667 8.043805 4.411923 46 H 2.756114 4.798614 4.171633 8.523415 5.054098 47 H 2.702456 4.530040 4.420582 9.434185 5.597056 48 H 3.434784 5.725806 5.398199 10.194036 6.505215 21 22 23 24 25 21 C 0.000000 22 C 1.385869 0.000000 23 C 2.411337 1.402753 0.000000 24 C 2.792452 2.430128 1.401870 0.000000 25 C 2.417942 2.792406 2.411267 1.386684 0.000000 26 C 7.970351 9.002808 8.954109 7.854424 6.653798 27 C 8.632072 9.526897 9.276968 8.065893 6.996320 28 C 10.018381 10.911446 10.636536 9.404965 8.362223 29 C 10.782769 11.776837 11.628896 10.451474 9.325587 30 C 10.267703 11.364787 11.380714 10.296105 9.077583 31 C 8.911600 10.035100 10.113401 9.079856 7.826650 32 H 7.821848 8.249272 7.971725 7.223584 6.740647 33 H 9.004985 9.958614 10.012523 9.117773 8.072259 34 H 5.036829 5.926122 5.772871 4.665188 3.476613 35 H 6.797291 8.063671 8.384324 7.525002 6.151677 36 H 2.940439 4.261535 5.278410 5.288716 4.289013 37 H 1.085553 2.135882 3.391225 3.877754 3.405728 38 H 2.150028 1.085142 2.158786 3.411809 3.877501 39 H 3.877654 3.412114 2.158162 1.085225 2.150762 40 H 3.399312 3.877084 3.396382 2.145449 1.084714 41 H 8.181055 8.959681 8.577939 7.315637 6.349561 42 H 11.861456 12.843155 12.665895 11.468775 10.366315 43 H 11.001799 12.151688 12.250659 11.211409 9.959462 44 H 7.010552 8.165030 8.485326 7.725952 6.497805 45 H 5.331012 6.429080 6.738015 6.039401 4.858027 46 H 6.418308 7.397603 7.260597 6.094039 4.866408 47 H 6.810975 7.960404 8.093183 7.110895 5.798985 48 H 7.819903 8.912873 8.892878 7.768673 6.491975 26 27 28 29 30 26 C 0.000000 27 C 1.394652 0.000000 28 C 2.409119 1.387579 0.000000 29 C 2.826874 2.431387 1.387820 0.000000 30 C 2.444820 2.789245 2.385725 1.391924 0.000000 31 C 1.396635 2.382896 2.727167 2.397576 1.386393 32 H 5.524052 5.435084 6.219205 7.006414 7.075936 33 H 3.015501 3.478187 3.846291 3.841853 3.416444 34 H 3.192941 3.611433 4.998260 5.878423 5.632578 35 H 2.759944 4.045724 5.007011 5.060226 4.100634 36 H 7.273283 8.292538 9.589093 10.019310 9.198748 37 H 8.273150 9.076776 10.449853 11.099887 10.459863 38 H 9.978385 10.545896 11.931303 12.767766 12.311330 39 H 8.081235 8.106526 9.390128 10.529376 10.516723 40 H 5.844291 6.074185 7.418244 8.428637 8.269720 41 H 2.146815 1.082953 2.149729 3.407606 3.872109 42 H 3.911292 3.408006 2.149610 1.084629 2.165682 43 H 3.412951 3.873669 3.384025 2.165801 1.084952 44 H 2.734261 3.971250 4.900414 4.951659 4.022793 45 H 3.452957 4.466535 5.684919 6.107383 5.410964 46 H 3.329187 3.683647 4.786021 5.492974 5.260691 47 H 4.010648 4.748721 5.680947 6.006155 5.439326 48 H 2.666280 3.206851 3.967943 4.287206 3.891984 31 32 33 34 35 31 C 0.000000 32 H 6.384410 0.000000 33 H 2.969038 4.161959 0.000000 34 H 4.429147 4.954000 4.907927 0.000000 35 H 2.821001 7.100055 4.725363 3.485077 0.000000 36 H 7.828767 8.706373 8.499203 5.182798 5.219003 37 H 9.080208 8.283784 9.183886 5.565702 6.813772 38 H 10.967022 8.997104 10.797014 6.948436 8.936583 39 H 9.378948 7.276375 9.394150 4.964000 8.061839 40 H 7.076851 6.396656 7.492755 2.707593 5.604428 41 H 3.371103 5.073891 4.055787 3.173833 4.528974 42 H 3.392106 7.766885 4.604390 6.933595 6.069700 43 H 2.137486 7.880985 3.950412 6.553453 4.571748 44 H 2.790605 5.162231 2.695600 3.638553 2.570822 45 H 4.093405 4.606220 3.798106 2.548681 3.051593 46 H 4.262190 7.299693 6.142495 2.624519 3.063582 47 H 4.438436 8.523749 6.746890 3.873622 2.520119 48 H 3.085094 7.769774 5.616941 3.725672 2.482579 36 37 38 39 40 36 H 0.000000 37 H 2.326400 0.000000 38 H 4.728102 2.463760 0.000000 39 H 6.302481 4.962917 4.305898 0.000000 40 H 4.755365 4.301160 4.962195 2.478731 0.000000 41 H 8.189077 8.737207 9.999769 7.254307 5.385240 42 H 11.087384 12.184406 13.838500 11.504626 9.449826 43 H 9.712719 11.110517 13.067338 11.484010 9.192022 44 H 5.975415 7.013153 8.966483 8.251861 6.073079 45 H 4.771552 5.424092 7.241667 6.624488 4.570113 46 H 5.814372 6.863821 8.428942 6.314059 3.972181 47 H 5.429258 7.011310 8.900795 7.516962 5.117970 48 H 6.730446 8.112346 9.909967 8.023414 5.638592 41 42 43 44 45 41 H 0.000000 42 H 4.293250 0.000000 43 H 4.956596 2.524324 0.000000 44 H 4.459274 5.948005 4.501724 0.000000 45 H 4.541556 7.162916 6.063485 1.773999 0.000000 46 H 3.520649 6.457358 6.096659 4.759074 4.396177 47 H 4.915299 6.930002 6.021603 4.918039 4.841590 48 H 3.560910 5.192489 4.593445 4.422976 4.743390 46 47 48 46 H 0.000000 47 H 1.776394 0.000000 48 H 1.773714 1.773716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329807 0.0738024 0.0661516 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0200659872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9656751989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.006964 0.000937 0.000294 Rot= 1.000000 -0.000001 -0.000062 0.000172 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2256 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2196 1148. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988426 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043762 -0.000078266 -0.000000268 2 9 -0.000006505 -0.000048488 -0.000029023 3 9 0.000021469 -0.000003850 0.000002334 4 8 0.000029243 -0.000038082 0.000098442 5 7 0.000182421 0.000054420 0.000013425 6 7 -0.000028760 -0.000093798 0.000049217 7 7 0.000020936 0.000070873 -0.000083432 8 7 0.000095697 -0.000063595 -0.000032470 9 7 0.000182131 -0.000120782 -0.000109687 10 6 -0.000140321 -0.000015021 -0.000005204 11 6 0.000044143 0.000053003 -0.000025388 12 6 -0.000060168 0.000046779 0.000088625 13 6 0.000063202 -0.000002137 -0.000002718 14 6 -0.000169908 -0.000041780 -0.000041429 15 6 0.000033586 0.000002229 -0.000028616 16 6 0.000025387 0.000119803 0.000051329 17 6 0.000002804 0.000085525 0.000023775 18 6 -0.000052225 -0.000010841 -0.000069444 19 6 -0.000364285 0.000240366 0.000262777 20 6 -0.000037399 0.000002197 -0.000013330 21 6 -0.000021551 0.000017196 0.000082460 22 6 -0.000042253 0.000001718 0.000135380 23 6 0.000174175 -0.000101489 -0.000211760 24 6 0.000029069 -0.000005868 -0.000063351 25 6 0.000099621 -0.000033409 -0.000051976 26 6 -0.000012443 0.000050228 0.000025347 27 6 -0.000018826 0.000005176 -0.000024517 28 6 0.000051305 -0.000020052 -0.000011520 29 6 -0.000074569 0.000028213 0.000043095 30 6 -0.000004864 0.000019829 -0.000037064 31 6 0.000008075 -0.000043987 -0.000004785 32 1 -0.000018226 -0.000006679 0.000001263 33 1 -0.000000371 -0.000003211 0.000031696 34 1 0.000007493 0.000004076 -0.000041480 35 1 -0.000008382 -0.000048422 0.000008232 36 1 -0.000007589 0.000002147 0.000003199 37 1 0.000017146 -0.000020955 0.000009537 38 1 -0.000026822 0.000008129 -0.000003120 39 1 -0.000001047 0.000001333 -0.000026934 40 1 0.000006222 -0.000003083 0.000007706 41 1 0.000007814 -0.000012800 -0.000007146 42 1 -0.000000795 0.000005441 -0.000012600 43 1 0.000012347 -0.000000966 -0.000004549 44 1 0.000042389 -0.000051672 0.000055249 45 1 -0.000027245 0.000028542 -0.000037834 46 1 -0.000006293 -0.000021061 -0.000006691 47 1 0.000020092 0.000033974 -0.000001602 48 1 -0.000002157 0.000009095 -0.000005153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364285 RMS 0.000069877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480278 RMS 0.000045540 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= 1.86D-07 DEPred=-2.44D-06 R=-7.65D-02 Trust test=-7.65D-02 RLast= 1.83D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00292 0.00343 0.00800 0.00951 Eigenvalues --- 0.01143 0.01205 0.01292 0.01599 0.01643 Eigenvalues --- 0.01723 0.01798 0.01806 0.02026 0.02067 Eigenvalues --- 0.02068 0.02127 0.02134 0.02168 0.02170 Eigenvalues --- 0.02179 0.02191 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02230 0.02242 0.02246 Eigenvalues --- 0.02268 0.02310 0.02368 0.02465 0.02520 Eigenvalues --- 0.02542 0.03133 0.04511 0.04605 0.05056 Eigenvalues --- 0.05441 0.05526 0.05607 0.05643 0.05925 Eigenvalues --- 0.06733 0.06962 0.08210 0.09410 0.12589 Eigenvalues --- 0.15591 0.15951 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16033 0.16094 0.16265 0.17715 Eigenvalues --- 0.18744 0.19616 0.21117 0.21916 0.22066 Eigenvalues --- 0.22392 0.22876 0.23242 0.23479 0.23648 Eigenvalues --- 0.23952 0.24394 0.24603 0.24878 0.24988 Eigenvalues --- 0.24998 0.25003 0.25314 0.25630 0.25757 Eigenvalues --- 0.26574 0.28181 0.29161 0.30116 0.30530 Eigenvalues --- 0.30790 0.32908 0.33432 0.34438 0.34458 Eigenvalues --- 0.34561 0.34595 0.34837 0.34965 0.35289 Eigenvalues --- 0.35357 0.35368 0.35394 0.35425 0.35448 Eigenvalues --- 0.35645 0.35886 0.35919 0.36027 0.36242 Eigenvalues --- 0.39386 0.41152 0.41507 0.41725 0.42323 Eigenvalues --- 0.43012 0.43498 0.44408 0.45361 0.46549 Eigenvalues --- 0.46647 0.46776 0.46864 0.46951 0.47554 Eigenvalues --- 0.47764 0.47871 0.48897 0.49844 0.52248 Eigenvalues --- 0.52731 0.53833 0.54293 0.56056 0.59511 Eigenvalues --- 0.63996 0.64666 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.76196795D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58548 0.64130 0.04355 -0.10585 -0.05540 RFO-DIIS coefs: -0.03906 -0.03786 -0.03216 Iteration 1 RMS(Cart)= 0.00182907 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28068 0.00003 -0.00034 0.00026 -0.00008 3.28060 R2 3.24168 -0.00003 0.00011 -0.00015 -0.00004 3.24164 R3 2.56306 -0.00002 0.00004 -0.00005 -0.00001 2.56306 R4 2.54236 0.00002 0.00006 -0.00002 0.00004 2.54240 R5 2.65338 0.00006 0.00001 0.00005 0.00006 2.65344 R6 1.84829 -0.00004 0.00017 -0.00016 0.00002 1.84831 R7 2.54945 -0.00008 -0.00022 0.00016 -0.00006 2.54939 R8 2.54221 0.00006 0.00005 -0.00004 0.00002 2.54223 R9 2.72408 0.00009 -0.00021 0.00032 0.00011 2.72419 R10 2.49728 -0.00002 0.00001 0.00001 0.00001 2.49730 R11 2.56640 0.00006 -0.00007 0.00008 0.00002 2.56642 R12 2.49684 -0.00005 -0.00023 0.00024 0.00001 2.49685 R13 2.46386 0.00004 0.00000 0.00006 0.00006 2.46392 R14 2.60042 0.00000 -0.00009 0.00009 -0.00000 2.60041 R15 2.19794 0.00011 -0.00006 0.00009 0.00003 2.19797 R16 2.04385 -0.00001 -0.00007 0.00006 -0.00001 2.04385 R17 2.04225 -0.00002 0.00005 -0.00007 -0.00002 2.04223 R18 2.93696 0.00010 -0.00044 0.00055 0.00011 2.93706 R19 2.06119 -0.00008 0.00012 -0.00019 -0.00006 2.06113 R20 2.06216 -0.00004 0.00015 -0.00018 -0.00003 2.06213 R21 2.95309 0.00009 -0.00060 0.00072 0.00012 2.95321 R22 2.87275 0.00005 -0.00022 0.00030 0.00008 2.87283 R23 2.89699 -0.00000 0.00002 0.00000 0.00002 2.89701 R24 2.83804 -0.00002 -0.00036 0.00034 -0.00002 2.83802 R25 2.06601 -0.00002 0.00015 -0.00019 -0.00004 2.06596 R26 2.06420 0.00000 -0.00000 0.00001 0.00001 2.06420 R27 2.06561 -0.00003 0.00012 -0.00016 -0.00004 2.06557 R28 2.06567 0.00001 -0.00007 0.00008 0.00001 2.06568 R29 2.59171 0.00002 0.00004 -0.00001 0.00002 2.59173 R30 2.04279 0.00001 -0.00005 0.00006 0.00001 2.04280 R31 2.77191 0.00003 0.00001 -0.00001 0.00001 2.77192 R32 2.70108 -0.00008 0.00021 -0.00028 -0.00007 2.70101 R33 2.65107 0.00010 -0.00022 0.00030 0.00008 2.65115 R34 2.65054 0.00011 -0.00032 0.00041 0.00009 2.65063 R35 2.61891 -0.00003 0.00012 -0.00016 -0.00003 2.61888 R36 2.05140 -0.00002 0.00003 -0.00005 -0.00002 2.05138 R37 2.65082 0.00008 -0.00029 0.00037 0.00008 2.65090 R38 2.05062 0.00000 -0.00003 0.00003 0.00001 2.05063 R39 2.64915 0.00008 -0.00017 0.00023 0.00006 2.64921 R40 2.62045 -0.00003 0.00015 -0.00018 -0.00003 2.62042 R41 2.05078 0.00001 -0.00006 0.00007 0.00001 2.05079 R42 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R43 2.63551 0.00003 -0.00012 0.00014 0.00001 2.63552 R44 2.63926 -0.00001 0.00004 -0.00003 0.00001 2.63927 R45 2.62215 0.00001 -0.00009 0.00011 0.00002 2.62216 R46 2.04648 0.00001 -0.00001 0.00002 0.00001 2.04649 R47 2.62260 0.00005 -0.00014 0.00016 0.00002 2.62262 R48 2.63036 -0.00004 0.00009 -0.00011 -0.00002 2.63034 R49 2.04965 0.00001 -0.00004 0.00005 0.00001 2.04966 R50 2.61990 0.00001 -0.00004 0.00003 -0.00000 2.61990 R51 2.05026 -0.00001 0.00001 -0.00002 -0.00001 2.05026 A1 1.56411 -0.00001 -0.00018 0.00020 0.00001 1.56412 A2 1.85238 0.00001 0.00054 -0.00052 0.00002 1.85240 A3 1.91544 0.00007 0.00041 -0.00035 0.00006 1.91550 A4 2.11046 -0.00009 0.00006 0.00002 0.00008 2.11054 A5 2.25298 0.00003 -0.00040 0.00032 -0.00009 2.25289 A6 1.78598 -0.00009 -0.00077 0.00069 -0.00008 1.78590 A7 1.78453 -0.00008 -0.00054 0.00047 -0.00007 1.78445 A8 1.96205 -0.00007 0.00008 -0.00019 -0.00011 1.96193 A9 2.01113 0.00011 0.00082 -0.00073 0.00009 2.01122 A10 2.12138 -0.00006 -0.00042 0.00034 -0.00008 2.12130 A11 2.15065 -0.00004 -0.00040 0.00039 -0.00001 2.15064 A12 1.92764 0.00000 0.00008 -0.00008 0.00000 1.92764 A13 2.14400 -0.00001 0.00025 -0.00026 -0.00001 2.14400 A14 2.21152 0.00001 -0.00033 0.00033 0.00001 2.21152 A15 1.94255 -0.00002 0.00020 -0.00012 0.00008 1.94263 A16 1.90452 0.00001 -0.00050 0.00049 -0.00000 1.90452 A17 1.86446 0.00001 -0.00006 0.00014 0.00007 1.86453 A18 1.93403 0.00003 0.00004 0.00004 0.00008 1.93411 A19 1.91786 -0.00000 -0.00011 -0.00001 -0.00012 1.91774 A20 1.89865 -0.00003 0.00042 -0.00055 -0.00012 1.89852 A21 1.91754 -0.00006 -0.00031 0.00019 -0.00012 1.91742 A22 1.93032 0.00002 0.00004 -0.00004 -0.00001 1.93031 A23 1.87250 0.00003 0.00010 -0.00002 0.00008 1.87259 A24 1.91101 0.00003 -0.00014 0.00018 0.00005 1.91105 A25 1.90194 0.00005 0.00040 -0.00024 0.00016 1.90210 A26 1.93005 -0.00008 -0.00008 -0.00009 -0.00016 1.92989 A27 1.93932 -0.00002 0.00029 -0.00033 -0.00004 1.93928 A28 1.91501 -0.00008 -0.00035 0.00014 -0.00021 1.91480 A29 1.88952 0.00005 -0.00018 0.00033 0.00015 1.88967 A30 1.91363 0.00009 -0.00057 0.00071 0.00013 1.91376 A31 1.91001 -0.00003 0.00038 -0.00044 -0.00006 1.90994 A32 1.89569 -0.00001 0.00045 -0.00042 0.00003 1.89572 A33 1.92008 0.00004 -0.00008 0.00017 0.00009 1.92017 A34 1.93005 -0.00003 0.00020 -0.00030 -0.00010 1.92995 A35 1.92822 -0.00001 -0.00002 0.00003 0.00001 1.92823 A36 1.89804 -0.00000 -0.00008 0.00007 -0.00002 1.89803 A37 1.89380 -0.00000 -0.00009 0.00011 0.00002 1.89382 A38 1.89285 0.00001 0.00006 -0.00007 -0.00001 1.89284 A39 1.98165 0.00004 0.00018 -0.00011 0.00006 1.98171 A40 2.15425 -0.00001 0.00038 -0.00018 0.00020 2.15445 A41 2.14729 -0.00003 -0.00055 0.00029 -0.00026 2.14702 A42 1.92654 0.00000 0.00024 -0.00028 -0.00004 1.92650 A43 2.10892 -0.00001 -0.00018 0.00014 -0.00004 2.10889 A44 2.24742 0.00000 -0.00008 0.00015 0.00008 2.24749 A45 1.99031 0.00004 -0.00030 0.00037 0.00007 1.99039 A46 2.08369 -0.00002 0.00018 -0.00023 -0.00005 2.08364 A47 2.20912 -0.00002 0.00012 -0.00014 -0.00003 2.20909 A48 2.11586 -0.00002 0.00005 -0.00006 -0.00002 2.11585 A49 2.08947 -0.00001 0.00015 -0.00019 -0.00004 2.08942 A50 2.07785 0.00003 -0.00020 0.00026 0.00006 2.07791 A51 2.10712 -0.00000 0.00014 -0.00016 -0.00002 2.10710 A52 2.09734 0.00002 -0.00020 0.00026 0.00007 2.09741 A53 2.07854 -0.00002 0.00006 -0.00010 -0.00005 2.07850 A54 2.08911 -0.00004 0.00014 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A73 2.07674 0.00002 -0.00009 0.00011 0.00002 2.07677 A74 2.13522 -0.00002 0.00014 -0.00015 -0.00000 2.13521 A75 2.06371 0.00002 -0.00009 0.00010 0.00001 2.06372 A76 2.09942 -0.00000 0.00007 -0.00005 0.00002 2.09944 A77 2.12005 -0.00001 0.00003 -0.00005 -0.00002 2.12003 A78 2.08219 -0.00001 0.00005 -0.00007 -0.00002 2.08218 A79 2.11980 -0.00000 0.00001 -0.00002 -0.00001 2.11979 A80 2.08119 0.00002 -0.00006 0.00009 0.00003 2.08122 A81 2.08366 -0.00002 0.00011 -0.00013 -0.00002 2.08364 A82 2.05416 -0.00002 0.00002 -0.00005 -0.00003 2.05413 A83 2.14531 0.00003 -0.00012 0.00017 0.00005 2.14536 A84 3.13551 0.00048 0.00358 0.00299 0.00657 3.14208 A85 3.14173 0.00007 0.00072 -0.00003 0.00069 3.14242 D1 -0.00048 0.00004 0.00107 -0.00119 -0.00013 -0.00061 D2 3.13985 0.00003 -0.00000 0.00030 0.00030 3.14015 D3 0.00865 -0.00005 -0.00123 0.00134 0.00011 0.00875 D4 -3.10877 -0.00001 -0.00047 0.00054 0.00007 -3.10870 D5 1.26651 -0.00000 0.00121 0.00002 0.00123 1.26774 D6 -0.84512 -0.00002 0.00156 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3.13123 D43 -1.03268 0.00004 -0.00023 0.00005 -0.00018 -1.03285 D44 1.03351 0.00002 0.00001 -0.00018 -0.00017 1.03334 D45 1.03546 -0.00004 0.00018 -0.00048 -0.00030 1.03516 D46 -3.12862 0.00001 -0.00058 0.00028 -0.00030 -3.12893 D47 -1.06244 -0.00002 -0.00035 0.00005 -0.00029 -1.06273 D48 -0.03487 -0.00002 -0.00084 -0.00044 -0.00129 -0.03616 D49 -3.13580 -0.00004 -0.00058 -0.00123 -0.00182 -3.13762 D50 2.04041 -0.00004 -0.00094 -0.00035 -0.00130 2.03911 D51 -1.06053 -0.00007 -0.00068 -0.00114 -0.00183 -1.06235 D52 -2.14140 -0.00001 -0.00091 -0.00033 -0.00124 -2.14264 D53 1.04085 -0.00004 -0.00065 -0.00112 -0.00177 1.03908 D54 1.00341 -0.00002 -0.00108 0.00127 0.00019 1.00360 D55 3.10035 -0.00002 -0.00111 0.00128 0.00017 3.10052 D56 -1.08709 -0.00003 -0.00092 0.00101 0.00010 -1.08700 D57 -1.11650 0.00003 -0.00045 0.00084 0.00039 -1.11611 D58 0.98044 0.00003 -0.00048 0.00085 0.00037 0.98081 D59 3.07619 0.00002 -0.00029 0.00058 0.00030 3.07648 D60 3.08912 0.00001 -0.00088 0.00120 0.00031 3.08943 D61 -1.09712 0.00001 -0.00091 0.00120 0.00029 -1.09683 D62 0.99862 -0.00001 -0.00072 0.00093 0.00022 0.99884 D63 2.34144 0.00001 0.00002 -0.00116 -0.00114 2.34030 D64 -0.80154 -0.00000 -0.00114 0.00048 -0.00067 -0.80220 D65 -1.80728 -0.00000 -0.00022 -0.00102 -0.00124 -1.80852 D66 1.33292 -0.00002 -0.00139 0.00062 -0.00077 1.33215 D67 0.27908 0.00000 0.00017 -0.00139 -0.00122 0.27786 D68 -2.86389 -0.00001 -0.00099 0.00024 -0.00075 -2.86464 D69 -0.01502 0.00004 0.00120 -0.00126 -0.00007 -0.01509 D70 3.13956 0.00003 0.00076 -0.00079 -0.00003 3.13953 D71 3.09995 0.00000 0.00035 -0.00039 -0.00004 3.09991 D72 -0.02866 -0.00001 -0.00009 0.00009 0.00000 -0.02866 D73 2.85291 -0.00000 -0.00018 0.00056 0.00039 2.85330 D74 -0.28692 0.00000 -0.00022 0.00064 0.00042 -0.28650 D75 -0.30229 0.00001 0.00028 0.00007 0.00035 -0.30194 D76 2.84106 0.00001 0.00024 0.00014 0.00038 2.84144 D77 3.13194 0.00000 0.00004 -0.00003 0.00000 3.13194 D78 -0.03026 0.00001 -0.00014 0.00024 0.00010 -0.03016 D79 -0.01140 -0.00000 0.00008 -0.00010 -0.00003 -0.01143 D80 3.10959 0.00000 -0.00010 0.00017 0.00007 3.10965 D81 -3.13532 -0.00000 0.00000 -0.00003 -0.00002 -3.13534 D82 -0.00195 -0.00000 0.00006 -0.00007 -0.00001 -0.00196 D83 0.00799 0.00000 -0.00004 0.00005 0.00001 0.00800 D84 3.14136 0.00000 0.00002 0.00001 0.00002 3.14138 D85 0.00686 0.00000 -0.00006 0.00010 0.00004 0.00690 D86 3.13818 0.00000 -0.00015 0.00021 0.00006 3.13824 D87 -3.11435 -0.00000 0.00012 -0.00017 -0.00005 -3.11440 D88 0.01698 -0.00000 0.00003 -0.00006 -0.00003 0.01694 D89 3.13915 -0.00000 -0.00011 0.00009 -0.00003 3.13912 D90 0.00119 -0.00000 0.00000 -0.00004 -0.00003 0.00115 D91 0.00776 -0.00000 -0.00002 -0.00002 -0.00004 0.00771 D92 -3.13020 -0.00000 0.00009 -0.00014 -0.00005 -3.13025 D93 3.14069 0.00000 0.00015 -0.00014 0.00001 3.14070 D94 0.00254 0.00000 0.00003 -0.00001 0.00002 0.00256 D95 -0.00454 0.00000 0.00004 -0.00002 0.00001 -0.00452 D96 3.14049 0.00000 -0.00008 0.00011 0.00003 3.14052 D97 -0.00012 -0.00000 -0.00002 0.00002 -0.00000 -0.00012 D98 -3.13343 -0.00000 -0.00007 0.00005 -0.00002 -3.13345 D99 3.13801 -0.00000 0.00010 -0.00012 -0.00002 3.13800 D100 0.00470 -0.00000 0.00005 -0.00008 -0.00003 0.00467 D101 -3.10273 -0.00000 0.00001 -0.00018 -0.00018 -3.10291 D102 0.03125 -0.00001 -0.00008 -0.00011 -0.00019 0.03105 D103 0.00027 0.00002 -0.00024 0.00057 0.00033 0.00060 D104 3.13425 0.00002 -0.00033 0.00064 0.00031 3.13456 D105 -0.02892 -0.00002 -0.00047 0.00061 0.00014 -0.02878 D106 3.10122 0.00001 0.00021 -0.00001 0.00020 3.10142 D107 -3.13103 -0.00004 -0.00021 -0.00016 -0.00038 -3.13141 D108 -0.00089 -0.00002 0.00047 -0.00078 -0.00032 -0.00121 D109 3.13988 -0.00001 0.00013 -0.00027 -0.00013 3.13975 D110 0.00068 -0.00001 -0.00012 -0.00001 -0.00013 0.00055 D111 0.00598 -0.00000 0.00022 -0.00034 -0.00012 0.00586 D112 -3.13323 -0.00001 -0.00003 -0.00009 -0.00011 -3.13334 D113 -3.14022 -0.00001 0.00001 -0.00011 -0.00010 -3.14031 D114 0.00035 0.00000 -0.00010 0.00015 0.00005 0.00040 D115 -0.00102 -0.00001 0.00026 -0.00037 -0.00010 -0.00113 D116 3.13955 0.00000 0.00015 -0.00011 0.00004 3.13959 D117 0.00040 0.00001 -0.00005 0.00017 0.00012 0.00052 D118 3.14113 0.00001 -0.00001 0.00015 0.00014 3.14127 D119 -3.14015 -0.00000 0.00007 -0.00009 -0.00003 -3.14018 D120 0.00057 0.00000 0.00011 -0.00011 -0.00000 0.00057 D121 3.13087 0.00003 0.00035 -0.00019 0.00015 3.13103 D122 0.00056 0.00001 -0.00032 0.00042 0.00009 0.00065 D123 -0.00987 0.00002 0.00030 -0.00018 0.00013 -0.00974 D124 -3.14019 0.00000 -0.00037 0.00044 0.00007 -3.14012 Item Value Threshold Converged? Maximum Force 0.000480 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.013340 0.000006 NO RMS Displacement 0.001829 0.000004 NO Predicted change in Energy=-2.255123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996901 7.977780 6.700367 2 9 0 -2.023057 10.795339 2.824966 3 9 0 2.452561 9.487627 0.045057 4 8 0 1.048411 8.395151 4.496597 5 7 0 1.086147 11.150655 5.102009 6 7 0 2.098533 10.864260 5.946442 7 7 0 2.722059 12.463824 4.472096 8 7 0 -0.528405 7.363182 6.474735 9 7 0 3.817050 4.276152 11.916875 10 6 0 3.052273 11.678653 5.529864 11 6 0 1.476461 12.096463 4.228565 12 6 0 -0.145436 10.402446 5.141198 13 6 0 -0.086058 9.167386 4.199540 14 6 0 -1.387943 8.319577 4.368595 15 6 0 -1.374756 7.097035 3.443717 16 6 0 -1.518834 7.871569 5.796045 17 6 0 -2.202445 7.292282 8.057399 18 6 0 -0.887746 7.036487 7.762268 19 6 0 3.018383 4.747305 11.214751 20 6 0 0.113144 6.455138 8.663305 21 6 0 -0.089067 6.422867 10.051211 22 6 0 0.858450 5.860812 10.891977 23 6 0 2.036896 5.325299 10.351303 24 6 0 2.254755 5.360277 8.966874 25 6 0 1.297852 5.921561 8.134920 26 6 0 0.056772 9.646571 2.763885 27 6 0 1.197001 9.328963 2.026269 28 6 0 1.341190 9.808327 0.732119 29 6 0 0.382251 10.607176 0.125196 30 6 0 -0.760712 10.930667 0.850738 31 6 0 -0.902541 10.449824 2.143315 32 1 0 4.019502 11.711017 6.012757 33 1 0 0.829154 12.481515 3.453553 34 1 0 0.860470 7.952446 5.348263 35 1 0 -2.244013 8.953163 4.121756 36 1 0 -2.740741 7.097250 8.974333 37 1 0 -0.985702 6.857277 10.482184 38 1 0 0.698841 5.841037 11.965138 39 1 0 3.168306 4.945719 8.552996 40 1 0 1.458154 5.944289 7.062358 41 1 0 1.968357 8.713834 2.472833 42 1 0 0.530021 10.965230 -0.887914 43 1 0 -1.543161 11.551676 0.427378 44 1 0 -0.971593 11.059615 4.866932 45 1 0 -0.284036 10.075906 6.173160 46 1 0 -0.493542 6.484240 3.646518 47 1 0 -2.269265 6.488297 3.598806 48 1 0 -1.346394 7.409849 2.396704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889350 0.000000 3 F 8.733237 5.428551 0.000000 4 O 4.625511 4.241364 4.793887 0.000000 5 N 5.412317 3.870184 5.495955 2.821481 0.000000 6 N 5.904542 5.170674 6.070157 3.049804 1.349079 7 N 7.602387 5.292731 5.341260 4.399522 2.190298 8 N 2.553843 5.228241 7.398662 2.732094 4.340059 9 N 9.345798 12.620201 13.036924 8.927040 10.057785 10 C 7.187424 5.818565 5.936612 3.983026 2.080263 11 C 6.563866 3.988690 5.025987 3.735610 1.345289 12 C 4.054734 3.007450 5.792853 2.422812 1.441579 13 C 4.017749 2.879522 4.879229 1.404141 2.474243 14 C 2.853547 2.985893 5.899729 2.440885 3.830668 15 C 3.743372 3.805339 5.649264 2.943705 5.023726 16 C 1.736019 4.198807 7.173388 2.924628 4.245000 17 C 1.715402 6.299360 9.522933 4.946079 5.868238 18 C 2.542087 6.308316 8.759058 4.032280 5.282009 19 C 8.185308 11.505795 12.147134 7.894374 9.061017 20 C 3.980446 7.582012 9.430964 4.690398 5.973061 21 C 4.701214 8.664724 10.769204 6.003124 6.944618 22 C 6.075762 9.885813 11.547756 6.881849 7.845892 23 C 6.760481 10.151370 11.122791 6.684211 7.898974 24 C 6.290331 9.250005 9.832241 5.536162 7.059129 25 C 4.973016 7.935853 8.916057 4.406615 6.048702 26 C 5.254110 2.376781 3.627271 2.356203 2.964576 27 C 6.423527 3.627250 2.350917 2.645110 3.576455 28 C 7.601968 4.083179 1.345381 4.031635 4.578518 29 C 7.846354 3.620728 2.354993 4.944287 5.055641 30 C 6.923744 2.347212 3.613393 4.795212 4.640322 31 C 5.591428 1.356312 4.072496 3.683183 3.633169 32 H 7.977455 6.892968 6.558370 4.703307 3.122185 33 H 6.742710 3.372450 4.818367 4.223078 2.134160 34 H 4.087559 4.771141 5.745915 0.978082 3.215605 35 H 2.857874 2.263647 6.242030 3.360349 4.108508 36 H 2.451912 7.211494 10.602654 6.007690 6.787493 37 H 4.427481 8.672798 11.299293 6.506145 7.188320 38 H 6.778052 10.746933 12.588148 7.900936 8.685884 39 H 7.115856 9.694257 9.670897 5.731221 7.399049 40 H 4.910564 7.321681 7.923800 3.571798 5.575627 41 H 6.562591 4.515312 2.593706 2.245769 3.691742 42 H 8.885159 4.509163 2.598058 5.988906 6.018541 43 H 7.364543 2.559448 4.513565 5.765280 5.378314 44 H 4.118382 2.311935 6.119352 3.364066 2.073125 45 H 3.469830 3.840857 6.737113 2.722355 2.044469 46 H 4.221784 4.647573 5.538085 2.598429 5.137052 47 H 3.516773 4.382928 6.627274 3.930534 5.937676 48 H 4.644161 3.478911 4.927420 3.333986 5.218196 6 7 8 9 10 6 N 0.000000 7 N 2.262981 0.000000 8 N 4.408792 6.371234 0.000000 9 N 9.055525 11.120329 7.617717 0.000000 10 C 1.321513 1.358089 5.686593 9.806927 0.000000 11 C 2.203724 1.321277 5.609699 11.213641 2.085936 12 C 2.428392 3.594371 3.340976 9.957037 3.464840 13 C 3.271619 4.338930 2.937233 9.935577 4.233834 14 C 4.595707 5.837602 2.467656 10.020867 5.687482 15 C 5.702574 6.829632 3.158198 10.329891 6.703866 16 C 4.697250 6.389586 1.303851 8.880498 5.954810 17 C 5.976083 7.990618 2.304834 7.760601 7.296626 18 C 5.183332 7.301501 1.376080 6.856771 6.485144 19 C 8.125167 10.251627 6.472268 1.163114 8.964523 20 C 5.546483 7.776695 2.454784 5.390048 6.763287 21 C 6.431228 8.690346 3.724028 4.831857 7.611432 22 C 7.143571 9.396152 4.867495 3.509256 8.210505 23 C 7.077195 9.273244 5.075580 2.592427 8.040049 24 C 6.280226 8.419131 4.238910 3.509787 7.236778 25 C 5.464503 7.631896 2.858268 4.832899 6.558080 26 C 3.972433 4.237765 4.396216 11.258700 4.555549 27 C 4.305537 4.258547 5.160443 11.411383 4.608498 28 C 5.373800 4.790187 6.515501 12.721384 5.426258 29 C 6.074423 5.274219 7.188146 13.817503 6.122705 30 C 5.843448 5.253047 6.664102 13.700287 6.082151 31 C 4.862301 4.755748 5.331842 12.486443 5.349700 32 H 2.100362 2.150282 6.308769 9.496148 1.081557 33 H 3.231305 2.149612 6.096544 12.160729 3.146095 34 H 3.220136 4.958398 1.882856 8.087223 4.326847 35 H 5.083254 6.091744 3.317810 10.925878 6.120598 36 H 6.839375 8.883267 3.348602 7.721514 8.149395 37 H 6.792744 9.016763 4.065059 5.637994 8.004773 38 H 7.963454 10.202959 5.828171 3.489186 9.001619 39 H 6.554972 8.565907 4.881491 3.490684 7.381408 40 H 5.085417 7.128201 2.510971 5.649195 6.145949 41 H 4.087449 4.315964 4.906455 10.597199 4.394368 42 H 7.012763 5.981682 8.264601 14.815902 6.932431 43 H 6.647898 5.948434 7.425884 14.617581 6.868006 44 H 3.260242 3.971242 4.055252 10.892574 4.124826 45 H 2.519828 4.199092 2.740354 9.134896 3.756806 46 H 5.585075 6.839377 2.961852 9.584136 6.565190 47 H 6.613479 7.834722 3.473757 10.541684 7.680336 48 H 6.033334 6.811918 4.159522 11.274523 6.883869 11 12 13 14 15 11 C 0.000000 12 C 2.516574 0.000000 13 C 3.319911 1.554227 0.000000 14 C 4.742287 2.545404 1.562774 0.000000 15 C 5.808590 3.913875 2.553108 1.533031 0.000000 16 C 5.410963 2.953030 2.506156 1.501818 2.480748 17 C 7.160620 4.733776 4.783115 3.914846 4.691402 18 C 6.609077 4.330210 4.228058 3.662449 4.346347 19 C 10.256434 8.881352 8.853691 8.890820 9.230919 20 C 7.304116 5.296541 5.226966 4.916699 5.465343 21 C 8.279117 6.320479 6.463316 6.129984 6.765092 22 C 9.146931 7.396330 7.524244 7.324365 7.873502 23 C 9.146074 7.595077 7.557298 7.515851 7.905261 24 C 8.272455 6.769061 6.534597 6.570454 6.833369 25 C 7.308962 5.578870 5.285622 5.210487 5.525573 26 C 3.187912 2.502769 1.520238 2.534405 3.001929 27 C 3.547854 3.557708 2.528923 3.631430 3.688440 28 C 4.180789 4.690736 3.804056 4.784192 4.698960 29 C 4.500324 5.047835 4.346560 5.135478 5.140111 30 C 4.215892 4.366420 3.844319 4.425667 4.668760 31 C 3.566419 3.092370 2.557216 3.118563 3.627014 32 H 3.130330 4.451818 5.158822 6.591327 7.548962 33 H 1.080701 2.849649 3.518176 4.803597 5.818071 34 H 4.336594 2.656544 1.921343 2.479898 3.058636 35 H 4.871722 2.746581 2.169956 1.093260 2.158833 36 H 8.080794 5.687957 5.842213 4.953480 5.696809 37 H 8.521682 6.465323 6.754079 6.298895 7.053287 38 H 9.979459 8.251388 8.484408 8.258649 8.859568 39 H 8.526205 7.238586 6.882291 7.046384 7.167447 40 H 6.773475 5.112488 4.579156 4.582425 4.738013 41 H 3.842752 3.799961 2.721736 3.874803 3.838366 42 H 5.324829 6.092878 5.430836 6.189423 6.111803 43 H 4.885073 5.049204 4.694379 5.099387 5.382425 44 H 2.734143 1.090701 2.193198 2.815936 4.229673 45 H 3.311110 1.091230 2.181693 2.749501 4.184878 46 H 5.976348 4.208038 2.769683 2.165597 1.092329 47 H 6.773374 4.712768 3.507818 2.173222 1.093052 48 H 5.769626 4.234405 2.815599 2.172024 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432410 0.000000 18 C 2.227480 1.371484 0.000000 19 C 7.727207 6.610811 5.693666 0.000000 20 C 3.590377 2.535722 1.466838 4.226935 0.000000 21 C 4.716928 3.032744 2.500735 3.717200 1.402930 22 C 5.971863 4.410558 3.771802 2.451406 2.423981 23 C 6.314830 5.206057 4.264363 1.429313 2.797623 24 C 5.531791 4.942309 3.759796 2.451900 2.424329 25 C 4.148082 3.759916 2.481687 3.718126 1.402651 26 C 3.850605 6.218362 5.717385 10.207403 6.707577 27 C 4.869390 7.216566 6.519456 10.427714 7.313267 28 C 6.129772 8.517485 7.878721 11.760633 8.698028 29 C 6.576944 8.977139 8.525702 12.816610 9.497955 30 C 5.864204 8.200756 7.934105 12.646275 9.046004 31 C 4.513275 6.829071 6.574475 11.409790 7.713586 32 H 6.742514 7.900532 6.999508 8.749644 7.064653 33 H 5.679077 7.570609 7.152699 11.173491 7.998213 34 H 2.422423 4.142063 3.118118 7.024614 3.713480 35 H 2.121079 4.271948 4.332025 9.782261 5.694031 36 H 3.492011 1.081003 2.215036 6.611295 2.941718 37 H 4.824201 2.747594 2.727572 4.584903 2.162752 38 H 6.862860 5.078779 4.648706 2.672003 3.409143 39 H 6.175002 5.881916 4.631211 2.673347 3.409476 40 H 3.765689 4.025814 2.680675 4.594502 2.152453 41 H 4.890158 7.113633 6.240909 9.656968 6.845836 42 H 7.644858 10.048659 9.605766 13.832174 10.570738 43 H 6.508945 8.763237 8.638121 13.545278 9.825912 44 H 3.365466 5.087914 4.957375 9.801019 6.065502 45 H 2.554612 3.870299 3.482500 8.044725 4.412317 46 H 2.756151 4.798870 4.171303 8.522247 5.053421 47 H 2.702674 4.530994 4.420806 9.433604 5.596974 48 H 3.434886 5.726265 5.398059 10.193055 6.504769 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411312 1.402796 0.000000 24 C 2.792558 2.430273 1.401902 0.000000 25 C 2.418062 2.792513 2.411238 1.386668 0.000000 26 C 7.969859 9.002252 8.953390 7.853694 6.653119 27 C 8.631283 9.525937 9.275826 8.064819 6.995440 28 C 10.017607 10.910482 10.635330 9.403772 8.361237 29 C 10.782224 11.776175 11.627955 10.450430 9.324644 30 C 10.267427 11.364488 11.380136 10.295336 9.076791 31 C 8.911394 10.034900 10.112968 9.079260 7.825997 32 H 7.820102 8.247663 7.970641 7.223091 6.740086 33 H 9.004412 9.958148 10.012444 9.118173 8.072662 34 H 5.035767 5.925176 5.772027 4.664517 3.475810 35 H 6.797398 8.063734 8.384201 7.524819 6.151496 36 H 2.940380 4.261492 5.278415 5.288866 4.289184 37 H 1.085544 2.135830 3.391192 3.877852 3.405853 38 H 2.149986 1.085145 2.158897 3.411976 3.877611 39 H 3.877769 3.412281 2.158258 1.085232 2.150732 40 H 3.399437 3.877190 3.396359 2.145419 1.084713 41 H 8.180057 8.958438 8.576547 7.314433 6.348668 42 H 11.860893 12.842460 12.664892 11.467652 10.365312 43 H 11.001693 12.151606 12.250260 11.210735 9.958703 44 H 7.011065 8.165646 8.485972 7.726662 6.498440 45 H 5.331228 6.429583 6.738834 6.040485 4.858956 46 H 6.417745 7.396838 7.259504 6.092833 4.865331 47 H 6.811099 7.960319 8.092700 7.110227 5.798435 48 H 7.819621 8.912380 8.891999 7.767634 6.491083 26 27 28 29 30 26 C 0.000000 27 C 1.394659 0.000000 28 C 2.409142 1.387589 0.000000 29 C 2.826902 2.431403 1.387832 0.000000 30 C 2.444854 2.789259 2.385730 1.391914 0.000000 31 C 1.396640 2.382877 2.727145 2.397552 1.386391 32 H 5.524522 5.434407 6.219222 7.007955 7.078548 33 H 3.018133 3.480091 3.848937 3.845885 3.421615 34 H 3.192961 3.611605 4.998416 5.878495 5.632562 35 H 2.760116 4.046340 5.007456 5.060189 4.100032 36 H 7.272880 8.292282 9.588857 10.018976 9.198282 37 H 8.272790 9.076118 10.449253 11.099560 10.459822 38 H 9.977845 10.544899 11.930327 12.767166 12.311153 39 H 8.080436 8.105370 9.388792 10.528152 10.515776 40 H 5.843598 6.073418 7.417304 8.427591 8.268709 41 H 2.146827 1.082956 2.149730 3.407620 3.872126 42 H 3.911325 3.408034 2.149634 1.084634 2.165663 43 H 3.412987 3.873680 3.384023 2.165782 1.084949 44 H 2.734418 3.970809 4.900139 4.951935 4.023794 45 H 3.453062 4.466329 5.684882 6.107704 5.411655 46 H 3.328997 3.684506 4.786388 5.492296 5.259132 47 H 4.010266 4.749448 5.681186 6.005137 5.437118 48 H 2.665825 3.207659 3.968204 4.286124 3.889626 31 32 33 34 35 31 C 0.000000 32 H 6.386682 0.000000 33 H 2.973762 4.161912 0.000000 34 H 4.429085 4.954584 4.909518 0.000000 35 H 2.820243 7.100230 4.726533 3.484762 0.000000 36 H 7.828252 8.703946 8.497851 5.181550 5.219066 37 H 9.080200 8.281706 9.182996 5.564611 6.814039 38 H 10.966929 8.995237 10.796295 6.947460 8.936686 39 H 9.378218 7.276442 9.394901 4.963550 8.061556 40 H 7.075996 6.396665 7.493627 2.707036 5.604151 41 H 3.371098 5.071624 4.056479 3.174149 4.529932 42 H 3.392083 7.768651 4.608355 6.933683 6.069635 43 H 2.137502 7.884483 3.956036 6.553397 4.570765 44 H 2.791900 5.162196 2.694834 3.639043 2.571280 45 H 4.094143 4.606491 3.797684 2.549398 3.051282 46 H 4.260605 7.299716 6.144433 2.623911 3.063590 47 H 4.436224 8.523647 6.748330 3.872928 2.519857 48 H 3.082639 7.769732 5.618873 3.725098 2.482609 36 37 38 39 40 36 H 0.000000 37 H 2.326233 0.000000 38 H 4.727971 2.463652 0.000000 39 H 6.302654 4.963023 4.306107 0.000000 40 H 4.755596 4.301301 4.962304 2.478661 0.000000 41 H 8.188922 8.736302 9.998424 7.253064 5.384647 42 H 11.087068 12.184081 13.837875 11.503297 9.448709 43 H 9.712186 11.110683 13.067436 11.483129 9.190955 44 H 5.975028 7.013622 8.967075 8.252609 6.073725 45 H 4.770153 5.423984 7.242042 6.625791 4.571232 46 H 5.814748 6.863505 8.428221 6.312661 3.970973 47 H 5.430415 7.011745 8.900792 7.516031 5.117205 48 H 6.731057 8.112362 9.909545 8.022118 5.637524 41 42 43 44 45 41 H 0.000000 42 H 4.293276 0.000000 43 H 4.956612 2.524282 0.000000 44 H 4.458443 5.948278 4.503161 0.000000 45 H 4.541028 7.163264 6.064429 1.773879 0.000000 46 H 3.522722 6.456626 6.094545 4.759412 4.396348 47 H 4.917141 6.928895 6.018554 4.918236 4.841423 48 H 3.562828 5.191376 4.590392 4.423042 4.743215 46 47 48 46 H 0.000000 47 H 1.776369 0.000000 48 H 1.773737 1.773697 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328830 0.0738181 0.0661653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0205844640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9661977558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000425 0.000566 -0.000873 Rot= 1.000000 -0.000026 -0.000014 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2229 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3026 2457. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988609 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050074 -0.000085183 -0.000019799 2 9 0.000012836 -0.000012535 -0.000011589 3 9 0.000006499 -0.000000135 0.000006352 4 8 0.000005360 -0.000021280 0.000027716 5 7 0.000095872 0.000043924 -0.000018627 6 7 -0.000023099 -0.000056055 0.000045124 7 7 0.000005081 0.000048023 -0.000062842 8 7 0.000022619 -0.000070990 0.000002612 9 7 0.000022676 -0.000030343 0.000081171 10 6 -0.000098519 -0.000025689 0.000003432 11 6 0.000041572 0.000034781 -0.000022015 12 6 -0.000026047 0.000014484 0.000057578 13 6 0.000072923 -0.000008295 -0.000020530 14 6 -0.000149909 -0.000047488 -0.000019113 15 6 0.000034677 0.000004689 -0.000016147 16 6 0.000060746 0.000121703 0.000025051 17 6 0.000015111 0.000090182 0.000020200 18 6 -0.000036107 -0.000031432 -0.000041082 19 6 -0.000024231 0.000054203 -0.000151813 20 6 -0.000029767 0.000002263 0.000003061 21 6 -0.000028185 0.000015108 0.000044819 22 6 -0.000022133 0.000003361 0.000051819 23 6 -0.000016089 -0.000007941 0.000048387 24 6 0.000060310 -0.000022781 -0.000032672 25 6 0.000059983 -0.000019932 -0.000015967 26 6 -0.000014854 0.000042349 0.000030655 27 6 -0.000008393 0.000020108 -0.000013336 28 6 0.000055838 -0.000017221 -0.000008262 29 6 -0.000062806 0.000014339 0.000031997 30 6 0.000000762 0.000015301 -0.000034068 31 6 0.000017532 -0.000016701 0.000018290 32 1 -0.000013299 -0.000003196 0.000000540 33 1 -0.000011165 -0.000006607 0.000022784 34 1 0.000015156 0.000011671 -0.000020043 35 1 -0.000000940 -0.000048437 0.000016347 36 1 0.000000726 0.000002212 0.000000659 37 1 0.000008428 -0.000013376 -0.000000442 38 1 -0.000016475 0.000005401 -0.000005841 39 1 -0.000001684 0.000002153 -0.000010633 40 1 0.000002852 -0.000003728 0.000009100 41 1 0.000007841 -0.000011496 -0.000004204 42 1 0.000002184 0.000004370 -0.000009437 43 1 0.000009354 -0.000001187 -0.000002618 44 1 0.000016297 -0.000028703 0.000021706 45 1 -0.000020970 0.000027143 -0.000020534 46 1 -0.000005564 -0.000014781 -0.000007581 47 1 0.000008926 0.000020615 -0.000002176 48 1 -0.000001849 0.000007128 0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151813 RMS 0.000037378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105681 RMS 0.000022643 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= -1.82D-06 DEPred=-2.26D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-03 DXNew= 1.0607D-01 2.8016D-02 Trust test= 8.09D-01 RLast= 9.34D-03 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00333 0.00338 0.00804 0.00961 Eigenvalues --- 0.01140 0.01205 0.01317 0.01611 0.01655 Eigenvalues --- 0.01721 0.01802 0.01881 0.02051 0.02067 Eigenvalues --- 0.02101 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02192 0.02197 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02275 0.02365 0.02463 0.02510 0.02541 Eigenvalues --- 0.02866 0.03668 0.04544 0.04694 0.05075 Eigenvalues --- 0.05460 0.05582 0.05610 0.05644 0.05926 Eigenvalues --- 0.06806 0.08216 0.08417 0.09424 0.12616 Eigenvalues --- 0.15681 0.15962 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16020 0.16057 0.16066 0.16287 0.17522 Eigenvalues --- 0.18861 0.19591 0.21320 0.22037 0.22317 Eigenvalues --- 0.22559 0.23022 0.23239 0.23466 0.23645 Eigenvalues --- 0.23999 0.24380 0.24650 0.24972 0.24996 Eigenvalues --- 0.25001 0.25065 0.25351 0.25703 0.25933 Eigenvalues --- 0.26298 0.27993 0.29175 0.30062 0.30514 Eigenvalues --- 0.30791 0.33200 0.33954 0.34438 0.34505 Eigenvalues --- 0.34568 0.34587 0.34814 0.34955 0.35294 Eigenvalues --- 0.35360 0.35365 0.35393 0.35430 0.35442 Eigenvalues --- 0.35651 0.35884 0.35906 0.36035 0.36600 Eigenvalues --- 0.39560 0.41105 0.41479 0.41735 0.42323 Eigenvalues --- 0.42947 0.43472 0.44595 0.45371 0.46261 Eigenvalues --- 0.46562 0.46700 0.46853 0.46991 0.47584 Eigenvalues --- 0.47765 0.47895 0.48238 0.49742 0.52400 Eigenvalues --- 0.52681 0.53751 0.54278 0.56109 0.59532 Eigenvalues --- 0.63981 0.65336 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.54617697D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91353 0.10575 0.16470 -0.09708 -0.08011 RFO-DIIS coefs: 0.00914 0.00357 -0.01726 -0.00224 Iteration 1 RMS(Cart)= 0.00149584 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28060 0.00002 -0.00017 0.00016 -0.00002 3.28059 R2 3.24164 -0.00001 0.00003 -0.00006 -0.00003 3.24161 R3 2.56306 -0.00002 0.00002 -0.00001 0.00000 2.56306 R4 2.54240 0.00000 0.00004 -0.00006 -0.00001 2.54239 R5 2.65344 0.00002 -0.00001 0.00003 0.00002 2.65346 R6 1.84831 -0.00003 0.00009 -0.00013 -0.00004 1.84826 R7 2.54939 -0.00005 -0.00001 -0.00009 -0.00009 2.54930 R8 2.54223 0.00003 -0.00005 0.00011 0.00006 2.54228 R9 2.72419 0.00003 -0.00005 0.00010 0.00005 2.72424 R10 2.49730 -0.00002 0.00003 -0.00003 -0.00000 2.49729 R11 2.56642 0.00005 -0.00004 0.00009 0.00005 2.56647 R12 2.49685 -0.00004 0.00004 -0.00009 -0.00005 2.49681 R13 2.46392 0.00004 0.00005 0.00002 0.00007 2.46399 R14 2.60041 0.00001 -0.00001 0.00000 -0.00000 2.60041 R15 2.19797 0.00008 -0.00002 0.00006 0.00004 2.19801 R16 2.04385 -0.00001 0.00001 -0.00003 -0.00002 2.04383 R17 2.04223 -0.00001 0.00002 -0.00004 -0.00003 2.04220 R18 2.93706 0.00004 -0.00012 0.00024 0.00012 2.93718 R19 2.06113 -0.00004 0.00003 -0.00011 -0.00007 2.06105 R20 2.06213 -0.00003 0.00004 -0.00008 -0.00004 2.06208 R21 2.95321 0.00011 -0.00007 0.00037 0.00030 2.95351 R22 2.87283 0.00001 -0.00003 0.00012 0.00009 2.87292 R23 2.89701 -0.00001 0.00000 -0.00000 0.00000 2.89701 R24 2.83802 0.00001 0.00002 -0.00003 -0.00001 2.83802 R25 2.06596 -0.00003 0.00003 -0.00012 -0.00008 2.06588 R26 2.06420 0.00000 0.00000 0.00000 0.00000 2.06421 R27 2.06557 -0.00002 0.00002 -0.00007 -0.00005 2.06552 R28 2.06568 -0.00000 -0.00001 0.00002 0.00001 2.06569 R29 2.59173 0.00001 -0.00001 0.00003 0.00002 2.59175 R30 2.04280 0.00000 -0.00000 0.00001 0.00001 2.04281 R31 2.77192 0.00003 -0.00001 0.00006 0.00004 2.77197 R32 2.70101 -0.00005 0.00005 -0.00015 -0.00010 2.70091 R33 2.65115 0.00005 -0.00004 0.00014 0.00009 2.65125 R34 2.65063 0.00007 -0.00006 0.00020 0.00014 2.65076 R35 2.61888 -0.00000 0.00001 -0.00004 -0.00003 2.61885 R36 2.05138 -0.00001 0.00001 -0.00003 -0.00002 2.05136 R37 2.65090 0.00005 -0.00005 0.00016 0.00011 2.65101 R38 2.05063 -0.00000 -0.00000 0.00000 0.00000 2.05063 R39 2.64921 0.00003 -0.00003 0.00010 0.00007 2.64928 R40 2.62042 -0.00001 0.00002 -0.00005 -0.00004 2.62039 R41 2.05079 0.00000 -0.00001 0.00002 0.00002 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63552 0.00002 -0.00003 0.00006 0.00003 2.63556 R44 2.63927 -0.00002 0.00001 -0.00002 -0.00001 2.63926 R45 2.62216 0.00000 -0.00000 0.00003 0.00003 2.62219 R46 2.04649 0.00001 -0.00001 0.00003 0.00002 2.04651 R47 2.62262 0.00004 -0.00004 0.00010 0.00006 2.62268 R48 2.63034 -0.00003 0.00003 -0.00008 -0.00004 2.63029 R49 2.04966 0.00001 -0.00001 0.00003 0.00002 2.04968 R50 2.61990 0.00002 -0.00002 0.00003 0.00001 2.61991 R51 2.05026 -0.00001 0.00001 -0.00002 -0.00001 2.05025 A1 1.56412 -0.00000 0.00005 -0.00004 0.00001 1.56413 A2 1.85240 0.00002 -0.00007 0.00018 0.00012 1.85251 A3 1.91550 0.00006 -0.00003 0.00016 0.00012 1.91563 A4 2.11054 -0.00006 0.00030 -0.00033 -0.00003 2.11050 A5 2.25289 0.00001 -0.00021 0.00016 -0.00005 2.25284 A6 1.78590 -0.00007 0.00009 -0.00026 -0.00017 1.78573 A7 1.78445 -0.00006 0.00007 -0.00019 -0.00012 1.78433 A8 1.96193 -0.00002 0.00006 -0.00017 -0.00011 1.96183 A9 2.01122 0.00007 -0.00011 0.00028 0.00017 2.01140 A10 2.12130 -0.00004 0.00005 -0.00018 -0.00013 2.12117 A11 2.15064 -0.00003 0.00006 -0.00010 -0.00004 2.15059 A12 1.92764 -0.00000 -0.00002 0.00000 -0.00001 1.92763 A13 2.14400 -0.00002 0.00004 -0.00011 -0.00007 2.14393 A14 2.21152 0.00002 -0.00002 0.00011 0.00008 2.21161 A15 1.94263 -0.00005 0.00002 -0.00010 -0.00009 1.94255 A16 1.90452 0.00002 -0.00025 0.00024 -0.00001 1.90451 A17 1.86453 0.00002 0.00015 0.00006 0.00021 1.86474 A18 1.93411 0.00001 -0.00005 0.00002 -0.00003 1.93409 A19 1.91774 0.00003 0.00004 0.00004 0.00008 1.91782 A20 1.89852 -0.00002 0.00011 -0.00026 -0.00016 1.89837 A21 1.91742 0.00000 0.00002 -0.00001 0.00000 1.91742 A22 1.93031 -0.00000 0.00017 -0.00018 -0.00001 1.93030 A23 1.87259 0.00000 -0.00001 0.00004 0.00002 1.87261 A24 1.91105 0.00002 -0.00003 0.00012 0.00009 1.91114 A25 1.90210 -0.00003 -0.00001 -0.00014 -0.00014 1.90195 A26 1.92989 0.00001 -0.00014 0.00017 0.00003 1.92992 A27 1.93928 -0.00002 0.00005 -0.00013 -0.00009 1.93919 A28 1.91480 -0.00002 0.00027 -0.00050 -0.00023 1.91457 A29 1.88967 0.00003 -0.00020 0.00045 0.00025 1.88992 A30 1.91376 0.00005 -0.00016 0.00042 0.00026 1.91402 A31 1.90994 -0.00002 -0.00001 -0.00009 -0.00010 1.90985 A32 1.89572 -0.00002 0.00006 -0.00015 -0.00009 1.89563 A33 1.92017 0.00003 -0.00006 0.00022 0.00016 1.92033 A34 1.92995 -0.00002 0.00005 -0.00019 -0.00014 1.92981 A35 1.92823 -0.00001 0.00003 -0.00007 -0.00004 1.92819 A36 1.89803 -0.00000 -0.00002 0.00003 0.00001 1.89804 A37 1.89382 -0.00000 -0.00002 0.00006 0.00003 1.89386 A38 1.89284 0.00001 0.00003 -0.00005 -0.00002 1.89282 A39 1.98171 0.00001 -0.00004 0.00009 0.00005 1.98177 A40 2.15445 -0.00005 0.00021 -0.00015 0.00006 2.15451 A41 2.14702 0.00004 -0.00017 0.00006 -0.00011 2.14691 A42 1.92650 0.00001 -0.00001 -0.00002 -0.00003 1.92647 A43 2.10889 -0.00000 -0.00004 0.00001 -0.00003 2.10886 A44 2.24749 -0.00001 0.00004 -0.00001 0.00003 2.24753 A45 1.99039 0.00001 -0.00006 0.00015 0.00009 1.99047 A46 2.08364 0.00000 0.00004 -0.00008 -0.00004 2.08359 A47 2.20909 -0.00001 0.00002 -0.00006 -0.00004 2.20905 A48 2.11585 -0.00001 -0.00001 -0.00001 -0.00002 2.11583 A49 2.08942 0.00000 0.00003 -0.00007 -0.00004 2.08939 A50 2.07791 0.00001 -0.00003 0.00008 0.00005 2.07797 A51 2.10710 -0.00001 0.00002 -0.00005 -0.00003 2.10707 A52 2.09741 0.00001 -0.00003 0.00009 0.00006 2.09747 A53 2.07850 -0.00000 0.00001 -0.00003 -0.00003 2.07847 A54 2.08904 -0.00002 0.00003 -0.00009 -0.00006 2.08898 A55 2.10227 -0.00001 0.00002 -0.00008 -0.00006 2.10221 A56 2.09183 0.00003 -0.00005 0.00017 0.00012 2.09195 A57 2.09255 0.00000 0.00004 -0.00008 -0.00004 2.09251 A58 2.09433 -0.00004 0.00003 -0.00012 -0.00009 2.09424 A59 2.09630 0.00004 -0.00006 0.00020 0.00014 2.09643 A60 2.08903 -0.00003 0.00005 -0.00014 -0.00010 2.08894 A61 2.09198 0.00003 -0.00005 0.00016 0.00011 2.09209 A62 2.10217 0.00000 0.00000 -0.00002 -0.00002 2.10215 A63 2.10693 0.00001 -0.00000 0.00001 0.00000 2.10694 A64 2.08212 0.00000 0.00001 0.00001 0.00002 2.08214 A65 2.09410 -0.00001 -0.00000 -0.00002 -0.00002 2.09408 A66 2.09959 0.00001 0.00000 0.00004 0.00004 2.09963 A67 2.13691 -0.00000 -0.00002 0.00004 0.00002 2.13693 A68 2.04602 -0.00001 0.00002 -0.00008 -0.00005 2.04597 A69 2.09388 0.00001 -0.00003 0.00008 0.00004 2.09392 A70 2.08701 0.00000 -0.00000 -0.00001 -0.00001 2.08700 A71 2.10227 -0.00001 0.00004 -0.00007 -0.00003 2.10224 A72 2.07120 0.00000 -0.00002 0.00003 0.00001 2.07121 A73 2.07677 0.00002 -0.00003 0.00008 0.00005 2.07682 A74 2.13521 -0.00002 0.00005 -0.00011 -0.00006 2.13515 A75 2.06372 0.00001 -0.00004 0.00008 0.00004 2.06376 A76 2.09944 -0.00001 0.00003 -0.00006 -0.00003 2.09941 A77 2.12003 -0.00001 0.00001 -0.00002 -0.00002 2.12001 A78 2.08218 -0.00001 0.00001 -0.00005 -0.00003 2.08214 A79 2.11979 -0.00000 0.00000 -0.00001 -0.00000 2.11978 A80 2.08122 0.00001 -0.00002 0.00005 0.00004 2.08126 A81 2.08364 -0.00001 -0.00001 -0.00001 -0.00002 2.08362 A82 2.05413 -0.00001 0.00003 -0.00007 -0.00004 2.05409 A83 2.14536 0.00002 -0.00002 0.00008 0.00006 2.14542 A84 3.14208 -0.00010 -0.00015 -0.00090 -0.00105 3.14102 A85 3.14242 0.00002 0.00016 0.00060 0.00075 3.14317 D1 -0.00061 0.00005 0.00057 0.00079 0.00137 0.00076 D2 3.14015 0.00003 0.00014 0.00090 0.00104 3.14119 D3 0.00875 -0.00005 -0.00054 -0.00084 -0.00138 0.00738 D4 -3.10870 -0.00002 -0.00024 -0.00022 -0.00046 -3.10916 D5 1.26774 0.00001 0.00102 -0.00025 0.00077 1.26851 D6 -0.84386 -0.00000 0.00094 -0.00027 0.00067 -0.84319 D7 -2.95008 -0.00002 0.00102 -0.00040 0.00062 -2.94946 D8 0.00905 0.00000 -0.00016 0.00015 -0.00001 0.00904 D9 3.06021 -0.00000 0.00039 0.00000 0.00040 3.06061 D10 -0.01092 0.00000 0.00018 -0.00008 0.00010 -0.01083 D11 3.13755 0.00000 -0.00011 0.00016 0.00005 3.13760 D12 -3.05255 0.00001 -0.00047 0.00011 -0.00036 -3.05291 D13 0.09593 0.00001 -0.00076 0.00035 -0.00040 0.09552 D14 -1.56473 -0.00000 0.00037 0.00045 0.00081 -1.56391 D15 2.57851 0.00000 0.00059 0.00033 0.00091 2.57942 D16 0.52881 0.00001 0.00051 0.00048 0.00099 0.52980 D17 1.46715 -0.00000 0.00105 0.00027 0.00132 1.46847 D18 -0.67280 0.00000 0.00128 0.00014 0.00142 -0.67138 D19 -2.72249 0.00001 0.00120 0.00030 0.00150 -2.72099 D20 -0.00460 -0.00000 0.00010 -0.00017 -0.00007 -0.00468 D21 3.12915 0.00000 0.00005 0.00004 0.00009 3.12924 D22 -0.00163 0.00000 0.00000 0.00013 0.00013 -0.00150 D23 -3.13523 -0.00000 0.00005 -0.00009 -0.00004 -3.13527 D24 0.00742 -0.00000 -0.00011 -0.00003 -0.00013 0.00729 D25 -3.14138 -0.00001 0.00020 -0.00028 -0.00008 -3.14147 D26 -0.00781 -0.00004 -0.00044 -0.00051 -0.00095 -0.00876 D27 3.13462 -0.00002 -0.00001 -0.00062 -0.00063 3.13399 D28 0.01495 -0.00000 0.00001 -0.00015 -0.00015 0.01481 D29 -3.13864 0.00001 0.00010 0.00017 0.00027 -3.13837 D30 0.93195 0.00000 0.00110 -0.00022 0.00088 0.93283 D31 3.05510 0.00001 0.00130 -0.00037 0.00093 3.05603 D32 -1.11510 0.00001 0.00111 -0.00017 0.00093 -1.11416 D33 3.05476 -0.00000 0.00076 0.00003 0.00079 3.05555 D34 -1.10527 0.00000 0.00096 -0.00012 0.00084 -1.10443 D35 1.00772 0.00001 0.00076 0.00008 0.00084 1.00856 D36 -1.12980 -0.00001 0.00088 -0.00026 0.00062 -1.12917 D37 0.99335 0.00000 0.00108 -0.00041 0.00067 0.99403 D38 3.10634 0.00001 0.00089 -0.00021 0.00068 3.10702 D39 -1.03657 -0.00002 0.00023 0.00000 0.00024 -1.03634 D40 1.08252 0.00002 0.00024 0.00010 0.00035 1.08287 D41 -3.13447 -0.00000 0.00034 -0.00009 0.00025 -3.13422 D42 3.13123 -0.00003 0.00012 0.00006 0.00018 3.13141 D43 -1.03285 0.00001 0.00013 0.00016 0.00029 -1.03256 D44 1.03334 -0.00001 0.00023 -0.00004 0.00019 1.03354 D45 1.03516 -0.00001 0.00024 0.00004 0.00028 1.03544 D46 -3.12893 0.00003 0.00025 0.00014 0.00039 -3.12854 D47 -1.06273 0.00001 0.00035 -0.00005 0.00029 -1.06244 D48 -0.03616 0.00000 0.00012 0.00011 0.00023 -0.03592 D49 -3.13762 0.00000 0.00007 -0.00002 0.00005 -3.13757 D50 2.03911 -0.00001 0.00014 0.00003 0.00017 2.03928 D51 -1.06235 -0.00001 0.00008 -0.00009 -0.00001 -1.06236 D52 -2.14264 0.00000 0.00001 0.00020 0.00021 -2.14243 D53 1.03908 -0.00000 -0.00005 0.00008 0.00003 1.03911 D54 1.00360 -0.00000 -0.00015 0.00053 0.00039 1.00399 D55 3.10052 0.00000 -0.00018 0.00059 0.00041 3.10092 D56 -1.08700 -0.00001 -0.00010 0.00036 0.00027 -1.08673 D57 -1.11611 0.00001 -0.00041 0.00097 0.00056 -1.11554 D58 0.98081 0.00001 -0.00044 0.00102 0.00058 0.98140 D59 3.07648 -0.00000 -0.00036 0.00080 0.00044 3.07693 D60 3.08943 0.00001 -0.00037 0.00095 0.00058 3.09001 D61 -1.09683 0.00001 -0.00041 0.00100 0.00060 -1.09624 D62 0.99884 -0.00000 -0.00032 0.00078 0.00046 0.99929 D63 2.34030 0.00001 -0.00111 0.00000 -0.00110 2.33920 D64 -0.80220 -0.00001 -0.00158 0.00012 -0.00146 -0.80367 D65 -1.80852 0.00000 -0.00098 -0.00022 -0.00120 -1.80972 D66 1.33215 -0.00002 -0.00145 -0.00010 -0.00156 1.33060 D67 0.27786 0.00000 -0.00105 -0.00017 -0.00122 0.27664 D68 -2.86464 -0.00002 -0.00152 -0.00006 -0.00158 -2.86622 D69 -0.01509 0.00004 0.00042 0.00074 0.00117 -0.01392 D70 3.13953 0.00003 0.00033 0.00039 0.00072 3.14024 D71 3.09991 0.00000 0.00009 0.00006 0.00015 3.10007 D72 -0.02866 -0.00001 -0.00000 -0.00029 -0.00030 -0.02895 D73 2.85330 -0.00000 0.00002 0.00021 0.00022 2.85352 D74 -0.28650 -0.00000 -0.00002 0.00031 0.00030 -0.28621 D75 -0.30194 0.00001 0.00012 0.00058 0.00069 -0.30125 D76 2.84144 0.00001 0.00009 0.00068 0.00077 2.84221 D77 3.13194 0.00000 -0.00001 0.00004 0.00003 3.13198 D78 -0.03016 0.00000 -0.00004 0.00017 0.00013 -0.03003 D79 -0.01143 -0.00000 0.00002 -0.00006 -0.00004 -0.01147 D80 3.10965 0.00000 -0.00001 0.00007 0.00006 3.10971 D81 -3.13534 -0.00000 0.00002 -0.00007 -0.00006 -3.13540 D82 -0.00196 -0.00000 -0.00000 -0.00004 -0.00005 -0.00200 D83 0.00800 -0.00000 -0.00002 0.00003 0.00001 0.00801 D84 3.14138 -0.00000 -0.00003 0.00006 0.00003 3.14141 D85 0.00690 0.00000 -0.00002 0.00007 0.00005 0.00695 D86 3.13824 0.00000 -0.00002 0.00008 0.00006 3.13831 D87 -3.11440 -0.00000 0.00002 -0.00007 -0.00005 -3.11445 D88 0.01694 -0.00000 0.00001 -0.00005 -0.00003 0.01691 D89 3.13912 -0.00000 -0.00000 -0.00002 -0.00002 3.13910 D90 0.00115 -0.00000 0.00000 -0.00004 -0.00003 0.00112 D91 0.00771 -0.00000 0.00000 -0.00004 -0.00004 0.00768 D92 -3.13025 -0.00000 0.00001 -0.00005 -0.00005 -3.13030 D93 3.14070 0.00000 0.00001 -0.00001 -0.00000 3.14069 D94 0.00256 0.00000 0.00000 0.00002 0.00002 0.00258 D95 -0.00452 0.00000 0.00000 0.00000 0.00001 -0.00452 D96 3.14052 0.00000 -0.00000 0.00003 0.00003 3.14055 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13345 0.00000 0.00002 -0.00003 -0.00001 -3.13346 D99 3.13800 -0.00000 0.00001 -0.00003 -0.00002 3.13798 D100 0.00467 -0.00000 0.00002 -0.00006 -0.00003 0.00464 D101 -3.10291 -0.00000 -0.00016 0.00005 -0.00011 -3.10301 D102 0.03105 0.00000 -0.00012 0.00013 0.00001 0.03106 D103 0.00060 0.00000 -0.00010 0.00017 0.00007 0.00067 D104 3.13456 0.00001 -0.00007 0.00025 0.00018 3.13475 D105 -0.02878 -0.00000 0.00002 0.00016 0.00018 -0.02859 D106 3.10142 0.00000 0.00021 -0.00010 0.00010 3.10152 D107 -3.13141 -0.00000 -0.00004 0.00004 0.00000 -3.13140 D108 -0.00121 -0.00000 0.00015 -0.00023 -0.00008 -0.00129 D109 3.13975 0.00000 0.00003 -0.00005 -0.00001 3.13974 D110 0.00055 -0.00000 0.00001 -0.00005 -0.00004 0.00051 D111 0.00586 -0.00000 -0.00000 -0.00013 -0.00013 0.00573 D112 -3.13334 -0.00001 -0.00003 -0.00013 -0.00016 -3.13350 D113 -3.14031 -0.00000 0.00002 -0.00003 -0.00001 -3.14033 D114 0.00040 -0.00000 0.00002 -0.00002 -0.00000 0.00039 D115 -0.00113 0.00000 0.00005 -0.00003 0.00002 -0.00111 D116 3.13959 0.00000 0.00004 -0.00001 0.00003 3.13961 D117 0.00052 -0.00000 -0.00000 -0.00002 -0.00002 0.00050 D118 3.14127 -0.00000 0.00002 -0.00005 -0.00003 3.14124 D119 -3.14018 -0.00000 0.00000 -0.00004 -0.00003 -3.14021 D120 0.00057 -0.00000 0.00003 -0.00007 -0.00004 0.00053 D121 3.13103 0.00000 0.00009 -0.00011 -0.00002 3.13100 D122 0.00065 0.00000 -0.00010 0.00015 0.00005 0.00071 D123 -0.00974 0.00000 0.00006 -0.00008 -0.00001 -0.00975 D124 -3.14012 0.00000 -0.00012 0.00018 0.00006 -3.14005 Item Value Threshold Converged? Maximum Force 0.000106 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.007305 0.000006 NO RMS Displacement 0.001496 0.000004 NO Predicted change in Energy=-4.652285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996395 7.978802 6.700727 2 9 0 -2.022693 10.795101 2.825116 3 9 0 2.453254 9.487986 0.045456 4 8 0 1.048827 8.395072 4.496955 5 7 0 1.085614 11.151231 5.101441 6 7 0 2.099007 10.864920 5.944614 7 7 0 2.719657 12.466438 4.470951 8 7 0 -0.528437 7.361994 6.474529 9 7 0 3.815279 4.273829 11.917470 10 6 0 3.051518 11.680600 5.527744 11 6 0 1.474139 12.098224 4.228439 12 6 0 -0.145478 10.402204 5.141455 13 6 0 -0.085757 9.167106 4.199766 14 6 0 -1.387620 8.318917 4.368539 15 6 0 -1.373741 7.096315 3.443749 16 6 0 -1.518611 7.871327 5.796107 17 6 0 -2.201700 7.294644 8.058276 18 6 0 -0.887569 7.036666 7.762464 19 6 0 3.017753 4.745722 11.214511 20 6 0 0.113117 6.454813 8.663441 21 6 0 -0.088586 6.423553 10.051494 22 6 0 0.858728 5.861060 10.892170 23 6 0 2.036471 5.324140 10.351203 24 6 0 2.253881 5.358087 8.966643 25 6 0 1.297153 5.919801 8.134809 26 6 0 0.057231 9.646539 2.764159 27 6 0 1.197535 9.329080 2.026563 28 6 0 1.341808 9.808552 0.732447 29 6 0 0.382785 10.607364 0.125538 30 6 0 -0.760247 10.930694 0.851000 31 6 0 -0.902101 10.449709 2.143526 32 1 0 4.019209 11.713311 6.009668 33 1 0 0.825606 12.483351 3.454510 34 1 0 0.860683 7.951728 5.348216 35 1 0 -2.243903 8.952033 4.121421 36 1 0 -2.739707 7.101116 8.975703 37 1 0 -0.984635 6.858990 10.482615 38 1 0 0.699472 5.842031 11.965397 39 1 0 3.166852 4.942425 8.552572 40 1 0 1.457033 5.941782 7.062174 41 1 0 1.968866 8.713870 2.473083 42 1 0 0.530582 10.965502 -0.887550 43 1 0 -1.542703 11.551677 0.427626 44 1 0 -0.972188 11.058774 4.867578 45 1 0 -0.283500 10.075697 6.173480 46 1 0 -0.492664 6.483486 3.647045 47 1 0 -2.268344 6.487648 3.598380 48 1 0 -1.344839 7.409104 2.396739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888763 0.000000 3 F 8.733209 5.428550 0.000000 4 O 4.625334 4.241394 4.794029 0.000000 5 N 5.411545 3.869116 5.495435 2.821909 0.000000 6 N 5.904618 5.169580 6.068072 3.049385 1.349029 7 N 7.601581 5.290749 5.341082 4.400952 2.190293 8 N 2.553906 5.228503 7.398871 2.732363 4.341525 9 N 9.345595 12.620611 13.037916 8.927595 10.060218 10 C 7.187242 5.816866 5.934724 3.983465 2.080083 11 C 6.562585 3.986889 5.026863 3.737155 1.345318 12 C 4.053633 3.007280 5.792962 2.422876 1.441606 13 C 4.017299 2.879540 4.879326 1.404151 2.474243 14 C 2.853583 2.986128 5.899837 2.441017 3.830931 15 C 3.744289 3.805899 5.649281 2.943611 5.023815 16 C 1.736011 4.198731 7.173512 2.924695 4.245270 17 C 1.715386 6.298508 9.522847 4.945692 5.867075 18 C 2.542057 6.308070 8.759125 4.032176 5.282437 19 C 8.185171 11.505783 12.147242 7.894301 9.062744 20 C 3.980434 7.581941 9.431120 4.690390 5.974105 21 C 4.701254 8.664395 10.769052 6.002791 6.944977 22 C 6.075771 9.885581 11.547653 6.881579 7.846650 23 C 6.760395 10.151365 11.122938 6.684182 7.900577 24 C 6.290303 9.250327 9.832771 5.536564 7.061526 25 C 4.972990 7.936169 8.916621 4.407110 6.050944 26 C 5.253813 2.376762 3.627314 2.356271 2.963875 27 C 6.423403 3.627227 2.350928 2.645245 3.575981 28 C 7.601865 4.083186 1.345374 4.031784 4.577830 29 C 7.846102 3.620676 2.355050 4.944404 5.054639 30 C 6.923390 2.347188 3.613432 4.795322 4.639191 31 C 5.591023 1.356314 4.072495 3.683243 3.632135 32 H 7.977645 6.891231 6.555616 4.703423 3.121985 33 H 6.740666 3.370331 4.821110 4.224991 2.134135 34 H 4.087428 4.771233 5.745923 0.978058 3.216879 35 H 2.857664 2.264121 6.242116 3.360550 4.108843 36 H 2.451884 7.210365 10.602513 6.007203 6.785751 37 H 4.427621 8.672245 11.298893 6.505585 7.187927 38 H 6.778051 10.746526 12.587840 7.900487 8.686231 39 H 7.115795 9.694790 9.671730 5.731914 7.402103 40 H 4.910511 7.322286 7.924793 3.572900 5.578601 41 H 6.562554 4.515306 2.593696 2.245921 3.691765 42 H 8.884925 4.509117 2.598119 5.989039 6.017523 43 H 7.364133 2.559444 4.513595 5.765381 5.377076 44 H 4.116318 2.311868 6.119958 3.364101 2.073111 45 H 3.469115 3.841078 6.737054 2.722193 2.044630 46 H 4.222513 4.648288 5.538672 2.598596 5.137517 47 H 3.518260 4.383199 6.627125 3.930563 5.937780 48 H 4.645052 3.479651 4.927047 3.333568 5.217857 6 7 8 9 10 6 N 0.000000 7 N 2.263128 0.000000 8 N 4.410755 6.373365 0.000000 9 N 9.058868 11.125191 7.617758 0.000000 10 C 1.321511 1.358118 5.688834 9.811839 0.000000 11 C 2.203804 1.321252 5.611337 11.217098 2.085840 12 C 2.428350 3.594389 3.341649 9.957859 3.464722 13 C 3.271125 4.339295 2.937506 9.936056 4.233636 14 C 4.595945 5.837992 2.467608 10.020941 5.687760 15 C 5.702341 6.830027 3.157650 10.329391 6.703852 16 C 4.697958 6.390148 1.303887 8.880510 5.955557 17 C 5.975828 7.989750 2.304907 7.760331 7.296335 18 C 5.184568 7.302641 1.376078 6.856684 6.486640 19 C 8.127761 10.255433 6.472076 1.163135 8.968444 20 C 5.548408 7.778860 2.454772 5.389935 6.765770 21 C 6.432556 8.691671 3.724087 4.831495 7.613219 22 C 7.145294 9.398198 4.867502 3.508808 8.212943 23 C 7.079703 9.276666 5.075451 2.592394 8.043672 24 C 6.283459 8.423589 4.238817 3.510123 7.241300 25 C 5.467552 7.635825 2.858187 4.833085 6.562118 26 C 3.970969 4.237155 4.396476 11.259309 4.554180 27 C 4.303787 4.258510 5.160698 11.412195 4.607078 28 C 5.371773 4.789493 6.515747 12.722263 5.424255 29 C 6.072347 5.272546 7.188354 13.818297 6.120278 30 C 5.841623 5.250932 6.664340 13.700951 6.079790 31 C 4.860794 4.754076 5.332091 12.487000 5.347816 32 H 2.100279 2.150275 6.311191 9.502085 1.081548 33 H 3.231329 2.149620 6.097724 12.163721 3.146012 34 H 3.221153 4.960644 1.883088 8.087749 4.328565 35 H 5.083703 6.091809 3.317855 10.926008 6.120809 36 H 6.838631 8.881673 3.348678 7.721100 8.148520 37 H 6.793363 9.016948 4.065204 5.637468 8.005573 38 H 7.964794 10.204442 5.828180 3.488525 9.003577 39 H 6.558787 8.571487 4.881367 3.491420 7.386873 40 H 5.089044 7.133007 2.510861 5.649539 6.150682 41 H 4.086010 4.317051 4.906695 10.598097 4.393697 42 H 7.010602 5.979833 8.264805 14.816757 6.929826 43 H 6.646114 5.945837 7.426117 14.618193 6.865471 44 H 3.260342 3.970964 4.055291 10.892948 4.124646 45 H 2.520237 4.199190 2.741315 9.135376 3.756998 46 H 5.585029 6.840581 2.961034 9.583366 6.565688 47 H 6.613553 7.835015 3.473326 10.541287 7.680503 48 H 6.032426 6.811690 4.158979 11.273912 6.883083 11 12 13 14 15 11 C 0.000000 12 C 2.516593 0.000000 13 C 3.320474 1.554289 0.000000 14 C 4.742621 2.545664 1.562932 0.000000 15 C 5.809067 3.914044 2.553163 1.533032 0.000000 16 C 5.411173 2.952863 2.506076 1.501813 2.480971 17 C 7.159178 4.732105 4.782408 3.914845 4.692410 18 C 6.609566 4.329808 4.227824 3.662369 4.346404 19 C 10.259007 8.881657 8.853647 8.890577 9.230127 20 C 7.305458 5.296523 5.226900 4.916632 5.465112 21 C 8.279612 6.319920 6.462957 6.129916 6.765096 22 C 9.148019 7.396022 7.523979 7.324267 7.873293 23 C 9.148370 7.595335 7.557276 7.515674 7.904624 24 C 8.275749 6.769941 6.534956 6.570357 6.832528 25 C 7.311905 5.579721 5.286019 5.210427 5.524845 26 C 3.187868 2.502731 1.520286 2.534603 3.002194 27 C 3.548652 3.557785 2.529009 3.631571 3.688511 28 C 4.181156 4.690820 3.804168 4.784345 4.699106 29 C 4.499724 5.047829 4.346632 5.135600 5.140367 30 C 4.214582 4.366377 3.844400 4.425840 4.669174 31 C 3.565246 3.092300 2.557266 3.118764 3.627434 32 H 3.130226 4.451675 5.158454 6.591587 7.548808 33 H 1.080687 2.849554 3.519015 4.803783 5.818712 34 H 4.338624 2.657056 1.921414 2.479811 3.058002 35 H 4.871736 2.747154 2.170250 1.093217 2.158729 36 H 8.078620 5.685830 5.841348 4.953497 5.698105 37 H 8.521142 6.464251 6.753486 6.298865 7.053607 38 H 9.980009 8.250776 8.483970 8.258521 8.859454 39 H 8.530467 7.239920 6.882901 7.046279 7.166332 40 H 6.777325 5.113959 4.579989 4.582411 4.737007 41 H 3.844460 3.800149 2.721825 3.874886 3.838189 42 H 5.324163 6.092887 5.430919 6.189539 6.112054 43 H 4.883260 5.049130 4.694455 5.099567 5.382917 44 H 2.733766 1.090662 2.193203 2.815749 4.229612 45 H 3.311056 1.091207 2.181785 2.750122 4.185305 46 H 5.977593 4.208344 2.769999 2.165712 1.092330 47 H 6.773604 4.712897 3.507827 2.173100 1.093024 48 H 5.769715 4.234452 2.815451 2.172001 1.093116 16 17 18 19 20 16 C 0.000000 17 C 2.432403 0.000000 18 C 2.227428 1.371495 0.000000 19 C 7.727037 6.610712 5.693557 0.000000 20 C 3.590355 2.535728 1.466862 4.226803 0.000000 21 C 4.716921 3.032651 2.500788 3.717131 1.402980 22 C 5.971831 4.410480 3.771824 2.451382 2.423987 23 C 6.314719 5.206005 4.264308 1.429259 2.797544 24 C 5.531760 4.942427 3.759837 2.451816 2.424378 25 C 4.148073 3.760056 2.481741 3.717995 1.402723 26 C 3.850632 6.217866 5.717267 10.207407 6.707590 27 C 4.869492 7.216321 6.519462 10.427788 7.313380 28 C 6.129885 8.517273 7.878744 11.760727 8.698155 29 C 6.576972 8.976748 8.525627 12.816677 9.498009 30 C 5.864207 8.200212 7.933978 12.646324 9.046022 31 C 4.513257 6.828445 6.574309 11.409798 7.713569 32 H 6.743434 7.900704 7.001412 8.754462 7.067664 33 H 5.678837 7.568482 7.152609 11.175599 7.998992 34 H 2.422418 4.141784 3.118063 7.024588 3.713532 35 H 2.120977 4.271714 4.331912 9.782126 5.693996 36 H 3.492010 1.081008 2.215066 6.611239 2.941737 37 H 4.824242 2.747446 2.727675 4.584833 2.162826 38 H 6.862804 5.078630 4.648709 2.672106 3.409139 39 H 6.174960 5.882059 4.631247 2.673357 3.409532 40 H 3.765704 4.026013 2.680734 4.594377 2.152525 41 H 4.890282 7.113522 6.240976 9.657066 6.845996 42 H 7.644892 10.048301 9.605709 13.832265 10.570810 43 H 6.508928 8.762615 8.637961 13.545319 9.825905 44 H 3.364604 5.085364 4.956297 9.800909 6.064892 45 H 2.554830 3.868618 3.482166 8.044806 4.412257 46 H 2.756291 4.799765 4.171167 8.521115 5.052922 47 H 2.703085 4.532809 4.421262 9.433058 5.597077 48 H 3.435047 5.727156 5.398038 10.192101 6.504449 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.411306 1.402856 0.000000 24 C 2.792717 2.430449 1.401937 0.000000 25 C 2.418206 2.792616 2.411183 1.386650 0.000000 26 C 7.969577 9.002045 8.953422 7.854101 6.653561 27 C 8.631090 9.525804 9.275937 8.065319 6.995983 28 C 10.017429 10.910363 10.635459 9.404281 8.361779 29 C 10.781979 11.776004 11.628042 10.450887 9.325113 30 C 10.267158 11.364302 11.380200 10.295755 9.077214 31 C 8.911100 10.034689 10.112993 9.079635 7.826383 32 H 7.822524 8.250837 7.975067 7.228344 6.744670 33 H 9.004282 9.958645 10.014234 9.121018 8.075131 34 H 5.035599 5.925058 5.772051 4.664867 3.476253 35 H 6.797379 8.063713 8.384115 7.524804 6.151487 36 H 2.940214 4.261375 5.278401 5.289059 4.289388 37 H 1.085530 2.135788 3.391182 3.877998 3.405999 38 H 2.149937 1.085146 2.159027 3.412171 3.877715 39 H 3.877935 3.412483 2.158366 1.085240 2.150712 40 H 3.399569 3.877286 3.396313 2.145382 1.084707 41 H 8.179912 8.958345 8.576690 7.314973 6.349265 42 H 11.860664 12.842305 12.665001 11.468129 10.365795 43 H 11.001406 12.151406 12.250309 11.211129 9.959090 44 H 7.009922 8.164814 8.485765 7.727075 6.498750 45 H 5.330585 6.429143 6.738912 6.041184 4.859707 46 H 6.417464 7.396317 7.258536 6.091646 4.864280 47 H 6.811618 7.960563 8.092330 7.109478 5.797794 48 H 7.819512 8.912042 8.891223 7.766666 6.490270 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409198 1.387604 0.000000 29 C 2.826922 2.431403 1.387862 0.000000 30 C 2.444893 2.789270 2.385768 1.391891 0.000000 31 C 1.396634 2.382847 2.727151 2.397512 1.386395 32 H 5.522874 5.432452 6.216562 7.004975 7.075842 33 H 3.019021 3.482355 3.851057 3.846749 3.421103 34 H 3.193004 3.611641 4.998460 5.878533 5.632638 35 H 2.760384 4.046491 5.007603 5.060306 4.100243 36 H 7.272230 8.291939 9.588547 10.018441 9.197539 37 H 8.272272 9.075684 10.448829 11.099063 10.459308 38 H 9.977452 10.544572 11.930006 12.766791 12.310772 39 H 8.081099 8.106155 9.389587 10.528887 10.516449 40 H 5.844451 6.074415 7.418264 8.428439 8.269478 41 H 2.146845 1.082966 2.149731 3.407629 3.872146 42 H 3.911356 3.408043 2.149654 1.084645 2.165642 43 H 3.413023 3.873685 3.384051 2.165754 1.084943 44 H 2.734682 3.971261 4.900708 4.952441 4.024205 45 H 3.453078 4.466299 5.684877 6.107717 5.411756 46 H 3.329682 3.685124 4.787090 5.493068 5.259955 47 H 4.010339 4.749385 5.681124 6.005096 5.437197 48 H 2.665880 3.207336 3.968034 4.286246 3.890071 31 32 33 34 35 31 C 0.000000 32 H 6.384594 0.000000 33 H 2.973105 4.161837 0.000000 34 H 4.429149 4.956139 4.911514 0.000000 35 H 2.820556 7.100472 4.726189 3.484837 0.000000 36 H 7.827421 8.703600 8.494909 5.181217 5.218790 37 H 9.079674 8.283124 9.181757 5.564290 6.814057 38 H 10.966535 8.997961 10.796214 6.947222 8.936639 39 H 9.378829 7.282704 9.398789 4.964093 8.061534 40 H 7.076724 6.401802 7.497071 2.707982 5.604156 41 H 3.371082 5.070304 4.059462 3.174164 4.530028 42 H 3.392056 7.765395 4.609165 6.933728 6.069730 43 H 2.137525 7.881635 3.954609 6.553480 4.570990 44 H 2.792192 5.162057 2.694113 3.639254 2.571452 45 H 4.094275 4.606725 3.797329 2.549796 3.052334 46 H 4.261354 7.300004 6.145998 2.623217 3.063592 47 H 4.436344 8.523801 6.748458 3.872501 2.519397 48 H 3.083085 7.768685 5.619404 3.724243 2.482634 36 37 38 39 40 36 H 0.000000 37 H 2.325873 0.000000 38 H 4.727739 2.463548 0.000000 39 H 6.302890 4.963178 4.306347 0.000000 40 H 4.755867 4.301445 4.962403 2.478605 0.000000 41 H 8.188754 8.735923 9.998142 7.253907 5.385741 42 H 11.086570 12.183595 13.837512 11.504056 9.449561 43 H 9.711330 11.110155 13.067041 11.483765 9.191657 44 H 5.971923 7.011917 8.965930 8.253518 6.074618 45 H 4.767970 5.422863 7.241303 6.626877 4.572580 46 H 5.815950 6.863531 8.427790 6.311191 3.969619 47 H 5.432691 7.012738 8.901221 7.514859 5.116081 48 H 6.732257 8.112568 9.909296 8.020857 5.636472 41 42 43 44 45 41 H 0.000000 42 H 4.293293 0.000000 43 H 4.956627 2.524242 0.000000 44 H 4.458921 5.948825 4.503511 0.000000 45 H 4.540997 7.163284 6.064565 1.773728 0.000000 46 H 3.523057 6.457403 6.095392 4.759507 4.396659 47 H 4.916941 6.928833 6.018689 4.917934 4.841987 48 H 3.562146 5.191505 4.591020 4.423122 4.743515 46 47 48 46 H 0.000000 47 H 1.776352 0.000000 48 H 1.773763 1.773664 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329131 0.0738032 0.0661652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9972130770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9428249078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000063 0.000388 -0.000484 Rot= 1.000000 -0.000014 0.000010 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1357 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 1474. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988646 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014062 0.000029957 0.000010710 2 9 0.000007462 -0.000017169 -0.000006833 3 9 0.000003342 0.000002000 0.000003348 4 8 -0.000017257 -0.000012765 0.000000735 5 7 -0.000009572 0.000035555 -0.000022139 6 7 -0.000000317 0.000007661 0.000010685 7 7 0.000002370 0.000020743 -0.000010634 8 7 -0.000012488 -0.000001309 0.000014430 9 7 0.000029700 0.000003462 0.000023701 10 6 -0.000006970 -0.000029087 0.000018015 11 6 0.000014270 -0.000004372 -0.000008285 12 6 -0.000009026 -0.000022965 0.000016334 13 6 0.000035699 0.000015662 -0.000022022 14 6 -0.000077649 -0.000048799 -0.000018236 15 6 0.000034273 0.000013852 -0.000005029 16 6 0.000058901 -0.000000877 -0.000020157 17 6 -0.000006516 -0.000012678 -0.000022052 18 6 0.000002664 0.000004912 0.000004481 19 6 -0.000044036 -0.000008826 -0.000031467 20 6 -0.000003202 0.000005892 0.000006016 21 6 -0.000010050 -0.000000525 -0.000008997 22 6 0.000017036 -0.000008366 0.000020384 23 6 0.000001739 0.000013455 0.000006972 24 6 0.000023504 -0.000009594 0.000004293 25 6 0.000001788 0.000002895 -0.000000709 26 6 -0.000016008 0.000010158 0.000021633 27 6 -0.000004519 0.000012859 -0.000010809 28 6 0.000024764 -0.000007653 0.000010355 29 6 -0.000026608 0.000003707 0.000012226 30 6 0.000005700 0.000006969 -0.000022171 31 6 0.000003144 -0.000007501 0.000032966 32 1 -0.000002881 0.000004088 0.000001202 33 1 -0.000012845 -0.000001056 0.000012123 34 1 0.000008369 0.000013017 -0.000003112 35 1 0.000000438 -0.000007760 0.000001486 36 1 0.000001731 -0.000008676 -0.000006121 37 1 0.000001445 -0.000008223 -0.000002859 38 1 -0.000001166 0.000000157 -0.000006445 39 1 -0.000004296 0.000004665 0.000002769 40 1 -0.000004622 0.000001074 0.000003495 41 1 0.000006235 -0.000004593 -0.000003103 42 1 0.000002174 0.000002998 -0.000003287 43 1 0.000005203 -0.000001045 -0.000001336 44 1 0.000003145 -0.000007652 0.000003902 45 1 -0.000002929 0.000013789 -0.000003147 46 1 -0.000005994 -0.000006719 -0.000006188 47 1 -0.000003485 0.000002123 -0.000002071 48 1 0.000001405 0.000006560 0.000004950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077649 RMS 0.000015961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046044 RMS 0.000009097 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= -3.78D-07 DEPred=-4.65D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.55D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00324 0.00372 0.00817 0.00976 Eigenvalues --- 0.01139 0.01200 0.01311 0.01608 0.01674 Eigenvalues --- 0.01780 0.01802 0.01896 0.02051 0.02066 Eigenvalues --- 0.02126 0.02133 0.02158 0.02170 0.02173 Eigenvalues --- 0.02181 0.02185 0.02201 0.02204 0.02209 Eigenvalues --- 0.02217 0.02230 0.02234 0.02245 0.02246 Eigenvalues --- 0.02298 0.02367 0.02461 0.02510 0.02541 Eigenvalues --- 0.02999 0.04354 0.04560 0.04895 0.05062 Eigenvalues --- 0.05458 0.05549 0.05624 0.05644 0.05966 Eigenvalues --- 0.06795 0.08186 0.08369 0.09425 0.12603 Eigenvalues --- 0.15618 0.15817 0.15973 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16027 0.16137 0.16292 0.16850 Eigenvalues --- 0.18855 0.19495 0.21326 0.22036 0.22076 Eigenvalues --- 0.22463 0.22883 0.23295 0.23539 0.23755 Eigenvalues --- 0.24094 0.24428 0.24673 0.24968 0.24981 Eigenvalues --- 0.24999 0.25060 0.25191 0.25720 0.25882 Eigenvalues --- 0.26555 0.28124 0.29172 0.30123 0.30614 Eigenvalues --- 0.31119 0.33153 0.33944 0.34443 0.34498 Eigenvalues --- 0.34530 0.34606 0.34741 0.34989 0.35281 Eigenvalues --- 0.35359 0.35389 0.35396 0.35428 0.35433 Eigenvalues --- 0.35646 0.35880 0.35915 0.36051 0.36451 Eigenvalues --- 0.39609 0.40989 0.41519 0.41772 0.42325 Eigenvalues --- 0.42905 0.43510 0.44583 0.45372 0.46071 Eigenvalues --- 0.46555 0.46782 0.46897 0.47097 0.47436 Eigenvalues --- 0.47769 0.47838 0.48933 0.49726 0.52351 Eigenvalues --- 0.52712 0.53682 0.54247 0.56106 0.59650 Eigenvalues --- 0.63907 0.65498 1.25915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.11792027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03221 0.15988 -0.05931 -0.14700 -0.05253 RFO-DIIS coefs: -0.01063 0.03157 0.01923 0.01012 0.01645 Iteration 1 RMS(Cart)= 0.00071110 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28059 0.00001 0.00008 -0.00001 0.00007 3.28065 R2 3.24161 -0.00000 -0.00004 0.00002 -0.00002 3.24160 R3 2.56306 -0.00001 -0.00001 -0.00001 -0.00002 2.56305 R4 2.54239 0.00000 -0.00002 -0.00000 -0.00002 2.54237 R5 2.65346 -0.00001 -0.00001 -0.00001 -0.00003 2.65343 R6 1.84826 -0.00001 -0.00005 0.00000 -0.00005 1.84822 R7 2.54930 0.00000 0.00007 -0.00008 -0.00001 2.54929 R8 2.54228 -0.00000 -0.00003 0.00004 0.00002 2.54230 R9 2.72424 0.00001 0.00007 -0.00005 0.00002 2.72426 R10 2.49729 -0.00001 0.00001 -0.00003 -0.00002 2.49727 R11 2.56647 0.00002 0.00002 0.00003 0.00005 2.56652 R12 2.49681 0.00001 0.00010 -0.00010 -0.00001 2.49680 R13 2.46399 0.00001 0.00002 -0.00000 0.00002 2.46401 R14 2.60041 0.00001 0.00003 -0.00002 0.00001 2.60042 R15 2.19801 0.00003 0.00002 0.00001 0.00003 2.19804 R16 2.04383 -0.00000 0.00003 -0.00003 -0.00000 2.04382 R17 2.04220 -0.00000 -0.00002 0.00001 -0.00001 2.04219 R18 2.93718 0.00001 0.00016 -0.00010 0.00006 2.93724 R19 2.06105 -0.00001 -0.00005 0.00002 -0.00004 2.06102 R20 2.06208 -0.00001 -0.00005 0.00002 -0.00003 2.06205 R21 2.95351 0.00003 0.00023 -0.00007 0.00017 2.95368 R22 2.87292 -0.00003 0.00010 -0.00015 -0.00005 2.87287 R23 2.89701 -0.00001 -0.00001 -0.00003 -0.00004 2.89697 R24 2.83802 -0.00000 0.00014 -0.00015 -0.00000 2.83801 R25 2.06588 -0.00000 -0.00005 0.00002 -0.00003 2.06585 R26 2.06421 -0.00000 0.00000 -0.00001 -0.00001 2.06419 R27 2.06552 0.00000 -0.00005 0.00004 -0.00001 2.06551 R28 2.06569 -0.00000 0.00003 -0.00003 -0.00001 2.06568 R29 2.59175 0.00000 -0.00001 0.00001 0.00000 2.59175 R30 2.04281 -0.00000 0.00002 -0.00003 -0.00001 2.04280 R31 2.77197 0.00002 -0.00001 0.00006 0.00005 2.77202 R32 2.70091 -0.00001 -0.00008 0.00003 -0.00005 2.70086 R33 2.65125 0.00000 0.00009 -0.00006 0.00003 2.65128 R34 2.65076 0.00000 0.00012 -0.00008 0.00004 2.65080 R35 2.61885 0.00002 -0.00005 0.00007 0.00002 2.61887 R36 2.05136 -0.00001 -0.00001 -0.00000 -0.00002 2.05134 R37 2.65101 -0.00001 0.00011 -0.00010 0.00002 2.65103 R38 2.05063 -0.00001 0.00001 -0.00002 -0.00001 2.05062 R39 2.64928 -0.00000 0.00007 -0.00005 0.00002 2.64929 R40 2.62039 0.00001 -0.00006 0.00007 0.00001 2.62040 R41 2.05081 -0.00001 0.00002 -0.00003 -0.00001 2.05080 R42 2.04980 -0.00000 -0.00000 -0.00001 -0.00001 2.04979 R43 2.63556 0.00001 0.00004 -0.00002 0.00002 2.63558 R44 2.63926 -0.00002 -0.00002 -0.00003 -0.00005 2.63921 R45 2.62219 -0.00001 0.00004 -0.00005 -0.00001 2.62218 R46 2.04651 0.00001 0.00000 0.00002 0.00002 2.04653 R47 2.62268 0.00002 0.00005 -0.00000 0.00005 2.62273 R48 2.63029 -0.00001 -0.00003 -0.00000 -0.00003 2.63026 R49 2.04968 0.00000 0.00002 0.00000 0.00002 2.04970 R50 2.61991 0.00002 0.00001 0.00002 0.00003 2.61994 R51 2.05025 -0.00000 -0.00000 -0.00001 -0.00001 2.05024 A1 1.56413 -0.00000 0.00009 -0.00010 -0.00002 1.56411 A2 1.85251 0.00000 -0.00023 0.00028 0.00005 1.85256 A3 1.91563 0.00000 -0.00016 0.00019 0.00002 1.91565 A4 2.11050 -0.00003 0.00007 -0.00020 -0.00013 2.11038 A5 2.25284 0.00002 0.00009 -0.00000 0.00009 2.25292 A6 1.78573 0.00000 0.00032 -0.00034 -0.00002 1.78571 A7 1.78433 -0.00001 0.00023 -0.00026 -0.00003 1.78430 A8 1.96183 0.00000 -0.00003 0.00003 -0.00000 1.96182 A9 2.01140 0.00000 -0.00035 0.00038 0.00003 2.01143 A10 2.12117 0.00000 0.00017 -0.00019 -0.00001 2.12116 A11 2.15059 -0.00000 0.00017 -0.00019 -0.00002 2.15058 A12 1.92763 0.00000 -0.00004 0.00004 0.00000 1.92763 A13 2.14393 -0.00001 -0.00009 -0.00000 -0.00009 2.14383 A14 2.21161 0.00001 0.00013 -0.00004 0.00009 2.21170 A15 1.94255 -0.00002 -0.00008 -0.00002 -0.00011 1.94244 A16 1.90451 0.00001 0.00012 -0.00010 0.00002 1.90453 A17 1.86474 -0.00000 0.00009 -0.00004 0.00005 1.86479 A18 1.93409 0.00000 -0.00002 -0.00002 -0.00004 1.93404 A19 1.91782 0.00002 0.00005 0.00011 0.00015 1.91797 A20 1.89837 -0.00001 -0.00016 0.00008 -0.00007 1.89829 A21 1.91742 0.00000 0.00011 -0.00004 0.00006 1.91748 A22 1.93030 -0.00000 0.00003 -0.00003 0.00000 1.93030 A23 1.87261 0.00000 -0.00002 0.00002 0.00001 1.87262 A24 1.91114 0.00001 0.00006 0.00000 0.00006 1.91121 A25 1.90195 -0.00001 -0.00012 -0.00004 -0.00016 1.90180 A26 1.92992 -0.00000 -0.00007 0.00009 0.00002 1.92994 A27 1.93919 -0.00001 -0.00012 0.00005 -0.00006 1.93913 A28 1.91457 -0.00002 0.00018 -0.00030 -0.00012 1.91444 A29 1.88992 0.00001 0.00003 0.00002 0.00005 1.88997 A30 1.91402 0.00003 0.00021 0.00005 0.00026 1.91428 A31 1.90985 -0.00001 -0.00016 0.00011 -0.00005 1.90979 A32 1.89563 -0.00001 -0.00014 0.00007 -0.00008 1.89556 A33 1.92033 0.00002 0.00002 0.00013 0.00015 1.92048 A34 1.92981 -0.00001 -0.00008 -0.00000 -0.00008 1.92973 A35 1.92819 -0.00002 0.00001 -0.00011 -0.00010 1.92810 A36 1.89804 -0.00000 0.00003 -0.00001 0.00002 1.89805 A37 1.89386 0.00000 0.00003 0.00000 0.00003 1.89389 A38 1.89282 0.00001 -0.00001 -0.00001 -0.00002 1.89280 A39 1.98177 -0.00000 -0.00007 0.00007 -0.00000 1.98176 A40 2.15451 -0.00004 -0.00006 -0.00011 -0.00017 2.15434 A41 2.14691 0.00005 0.00013 0.00004 0.00017 2.14708 A42 1.92647 0.00001 -0.00010 0.00013 0.00003 1.92650 A43 2.10886 -0.00000 0.00006 -0.00005 0.00000 2.10886 A44 2.24753 -0.00001 0.00005 -0.00008 -0.00003 2.24750 A45 1.99047 -0.00001 0.00011 -0.00012 -0.00001 1.99047 A46 2.08359 0.00001 -0.00007 0.00008 0.00001 2.08361 A47 2.20905 0.00000 -0.00005 0.00004 -0.00001 2.20905 A48 2.11583 0.00001 -0.00002 0.00005 0.00003 2.11586 A49 2.08939 -0.00000 -0.00005 0.00004 -0.00001 2.08937 A50 2.07797 -0.00001 0.00008 -0.00009 -0.00001 2.07795 A51 2.10707 0.00000 -0.00005 0.00006 0.00001 2.10708 A52 2.09747 -0.00000 0.00008 -0.00007 0.00001 2.09748 A53 2.07847 -0.00000 -0.00003 0.00001 -0.00002 2.07845 A54 2.08898 -0.00000 -0.00006 0.00003 -0.00002 2.08896 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-1.09564 D62 0.99929 -0.00001 0.00022 0.00023 0.00045 0.99974 D63 2.33920 -0.00000 -0.00057 0.00001 -0.00056 2.33864 D64 -0.80367 -0.00000 -0.00030 -0.00016 -0.00046 -0.80412 D65 -1.80972 -0.00001 -0.00046 -0.00008 -0.00055 -1.81027 D66 1.33060 -0.00000 -0.00019 -0.00026 -0.00045 1.33015 D67 0.27664 -0.00000 -0.00062 0.00012 -0.00050 0.27614 D68 -2.86622 0.00000 -0.00035 -0.00005 -0.00041 -2.86663 D69 -0.01392 -0.00001 -0.00014 -0.00007 -0.00022 -0.01414 D70 3.14024 -0.00001 -0.00007 -0.00013 -0.00020 3.14005 D71 3.10007 -0.00000 -0.00008 -0.00002 -0.00010 3.09997 D72 -0.02895 -0.00000 -0.00001 -0.00007 -0.00008 -0.02903 D73 2.85352 0.00001 0.00010 0.00029 0.00039 2.85391 D74 -0.28621 0.00001 0.00011 0.00029 0.00040 -0.28581 D75 -0.30125 0.00000 0.00002 0.00034 0.00037 -0.30088 D76 2.84221 0.00000 0.00004 0.00034 0.00038 2.84258 D77 3.13198 0.00000 -0.00002 0.00009 0.00006 3.13204 D78 -0.03003 0.00000 0.00005 0.00005 0.00010 -0.02993 D79 -0.01147 0.00000 -0.00003 0.00009 0.00005 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D98 -3.13346 0.00000 0.00003 -0.00002 0.00001 -3.13344 D99 3.13798 0.00000 -0.00004 0.00004 -0.00000 3.13798 D100 0.00464 0.00000 -0.00002 0.00002 0.00000 0.00464 D101 -3.10301 0.00000 -0.00011 0.00016 0.00005 -3.10296 D102 0.03106 0.00000 -0.00009 0.00020 0.00011 0.03117 D103 0.00067 0.00000 0.00017 -0.00012 0.00005 0.00071 D104 3.13475 0.00000 0.00018 -0.00009 0.00010 3.13484 D105 -0.02859 -0.00001 0.00015 -0.00033 -0.00018 -0.02878 D106 3.10152 0.00000 0.00005 -0.00007 -0.00002 3.10150 D107 -3.13140 -0.00001 -0.00013 -0.00004 -0.00017 -3.13158 D108 -0.00129 -0.00000 -0.00023 0.00022 -0.00002 -0.00130 D109 3.13974 -0.00000 -0.00008 0.00008 -0.00000 3.13973 D110 0.00051 -0.00000 0.00001 -0.00007 -0.00007 0.00044 D111 0.00573 -0.00000 -0.00010 0.00004 -0.00006 0.00567 D112 -3.13350 -0.00000 -0.00001 -0.00011 -0.00012 -3.13362 D113 -3.14033 -0.00000 -0.00004 0.00003 -0.00001 -3.14033 D114 0.00039 -0.00000 0.00006 -0.00008 -0.00003 0.00037 D115 -0.00111 0.00000 -0.00012 0.00018 0.00006 -0.00105 D116 3.13961 0.00000 -0.00003 0.00007 0.00004 3.13965 D117 0.00050 -0.00000 0.00006 -0.00009 -0.00003 0.00047 D118 3.14124 0.00000 0.00008 -0.00009 -0.00001 3.14123 D119 -3.14021 -0.00000 -0.00003 0.00003 -0.00001 -3.14022 D120 0.00053 0.00000 -0.00001 0.00003 0.00001 0.00054 D121 3.13100 0.00001 0.00002 0.00014 0.00016 3.13117 D122 0.00071 -0.00000 0.00012 -0.00011 0.00001 0.00072 D123 -0.00975 0.00001 0.00000 0.00014 0.00014 -0.00961 D124 -3.14005 -0.00000 0.00010 -0.00011 -0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004401 0.000006 NO RMS Displacement 0.000711 0.000004 NO Predicted change in Energy=-1.042353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995981 7.979637 6.700985 2 9 0 -2.023099 10.794068 2.825241 3 9 0 2.453649 9.489370 0.045727 4 8 0 1.049104 8.395017 4.496903 5 7 0 1.085661 11.151520 5.100785 6 7 0 2.099483 10.865375 5.943491 7 7 0 2.719297 12.466745 4.469263 8 7 0 -0.528280 7.361678 6.474731 9 7 0 3.815055 4.273772 11.918053 10 6 0 3.051756 11.680972 5.525949 11 6 0 1.473669 12.098448 4.227469 12 6 0 -0.145232 10.402183 5.141495 13 6 0 -0.085519 9.167018 4.199841 14 6 0 -1.387409 8.318711 4.368626 15 6 0 -1.373445 7.096235 3.443705 16 6 0 -1.518281 7.871311 5.796262 17 6 0 -2.201569 7.295066 8.058481 18 6 0 -0.887520 7.036620 7.762710 19 6 0 3.017113 4.744857 11.214997 20 6 0 0.112974 6.454516 8.663781 21 6 0 -0.088927 6.423062 10.051816 22 6 0 0.858245 5.860401 10.892555 23 6 0 2.036020 5.323469 10.351648 24 6 0 2.253647 5.357560 8.967117 25 6 0 1.297056 5.919458 8.135240 26 6 0 0.057379 9.646606 2.764306 27 6 0 1.197862 9.329705 2.026724 28 6 0 1.342040 9.809394 0.732683 29 6 0 0.382651 10.607845 0.125822 30 6 0 -0.760548 10.930611 0.851239 31 6 0 -0.902251 10.449410 2.143717 32 1 0 4.019707 11.713759 6.007339 33 1 0 0.824599 12.483457 3.453939 34 1 0 0.861245 7.951916 5.348325 35 1 0 -2.243750 8.951738 4.121561 36 1 0 -2.739638 7.101739 8.975910 37 1 0 -0.985022 6.858442 10.482879 38 1 0 0.698824 5.841236 11.965749 39 1 0 3.166629 4.941877 8.553104 40 1 0 1.457044 5.941565 7.062631 41 1 0 1.969410 8.714704 2.473176 42 1 0 0.530345 10.966155 -0.887229 43 1 0 -1.543242 11.551288 0.427871 44 1 0 -0.972232 11.058460 4.867862 45 1 0 -0.282783 10.075867 6.173627 46 1 0 -0.492646 6.483070 3.647159 47 1 0 -2.268311 6.487854 3.597917 48 1 0 -1.344131 7.409246 2.396776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887628 0.000000 3 F 8.733282 5.428555 0.000000 4 O 4.625282 4.241265 4.794092 0.000000 5 N 5.411218 3.869143 5.494338 2.822113 0.000000 6 N 5.904662 5.169550 6.066502 3.049358 1.349024 7 N 7.601258 5.290650 5.338820 4.401054 2.190297 8 N 2.553940 5.228246 7.399396 2.732715 4.342284 9 N 9.345664 12.620520 13.038712 8.927968 10.061220 10 C 7.187190 5.816750 5.932427 3.983346 2.080051 11 C 6.562062 3.986858 5.025397 3.737412 1.345327 12 C 4.053086 3.007489 5.792604 2.422943 1.441618 13 C 4.017012 2.879415 4.879338 1.404137 2.474189 14 C 2.853485 2.985554 5.900137 2.441080 3.831050 15 C 3.744715 3.805065 5.649779 2.943604 5.023790 16 C 1.736046 4.198132 7.173771 2.924734 4.245465 17 C 1.715378 6.297751 9.523143 4.945868 5.867374 18 C 2.542076 6.307658 8.759635 4.032524 5.283151 19 C 8.185194 11.505855 12.148271 7.894905 9.064184 20 C 3.980472 7.581759 9.431858 4.690923 5.975191 21 C 4.701272 8.664301 10.769808 6.003398 6.946271 22 C 6.075811 9.885584 11.548524 6.882229 7.848073 23 C 6.760443 10.151389 11.123899 6.684792 7.901956 24 C 6.290408 9.250341 9.833771 5.537137 7.062767 25 C 4.973087 7.936079 8.917522 4.407650 6.052031 26 C 5.253497 2.376715 3.627328 2.356243 2.963320 27 C 6.423372 3.627200 2.350924 2.645289 3.575116 28 C 7.601780 4.083202 1.345362 4.031826 4.576827 29 C 7.845724 3.620659 2.355087 4.944402 5.053718 30 C 6.922784 2.347204 3.613459 4.795304 4.638528 31 C 5.590364 1.356305 4.072506 3.683178 3.631667 32 H 7.977762 6.891088 6.552958 4.703185 3.121951 33 H 6.739772 3.370264 4.820194 4.225342 2.134084 34 H 4.087621 4.771082 5.746047 0.978033 3.217003 35 H 2.857317 2.263473 6.242358 3.360612 4.108881 36 H 2.451877 7.209539 10.602791 6.007382 6.786032 37 H 4.427613 8.672150 11.299574 6.506201 7.189241 38 H 6.778059 10.746548 12.588694 7.901150 8.687720 39 H 7.115904 9.694835 9.672822 5.732439 7.403283 40 H 4.910596 7.322135 7.925723 3.573346 5.579462 41 H 6.562758 4.515289 2.593666 2.246026 3.690991 42 H 8.884551 4.509116 2.598153 5.989051 6.016565 43 H 7.363362 2.559497 4.513611 5.765355 5.376530 44 H 4.115222 2.312256 6.119779 3.364125 2.073123 45 H 3.468967 3.841381 6.736706 2.722239 2.044666 46 H 4.222825 4.647853 5.539748 2.598961 5.137948 47 H 3.519084 4.381853 6.627523 3.930737 5.937805 48 H 4.645446 3.478735 4.927218 3.333144 5.217295 6 7 8 9 10 6 N 0.000000 7 N 2.263162 0.000000 8 N 4.411717 6.374195 0.000000 9 N 9.060232 11.126992 7.617708 0.000000 10 C 1.321500 1.358144 5.689740 9.813675 0.000000 11 C 2.203825 1.321248 5.612038 11.218410 2.085833 12 C 2.428269 3.594418 3.341992 9.958064 3.464656 13 C 3.270927 4.339098 2.937757 9.936253 4.233322 14 C 4.596098 5.837923 2.467730 10.021028 5.687739 15 C 5.702331 6.829692 3.157829 10.329637 6.703578 16 C 4.698330 6.390305 1.303896 8.880488 5.955822 17 C 5.976565 7.990223 2.304907 7.760430 7.297075 18 C 5.185664 7.303573 1.376084 6.856705 6.487757 19 C 8.129672 10.257738 6.472070 1.163151 8.970850 20 C 5.549944 7.780347 2.454810 5.389929 6.767441 21 C 6.434409 8.693511 3.724188 4.831496 7.615312 22 C 7.147284 9.400318 4.867593 3.508811 8.215290 23 C 7.081567 9.278777 5.075472 2.592384 8.045925 24 C 6.285070 8.425440 4.238820 3.510074 7.243214 25 C 5.468981 7.637351 2.858172 4.833039 6.563719 26 C 3.970240 4.236256 4.396719 11.259598 4.553198 27 C 4.302588 4.256969 5.161149 11.412736 4.605427 28 C 5.370413 4.787524 6.516173 12.722870 5.422300 29 C 6.071170 5.270759 7.188604 13.818776 6.118586 30 C 5.840811 5.249679 6.664450 13.701242 6.078620 31 C 4.860217 4.753253 5.332131 12.487158 5.347000 32 H 2.100260 2.150287 6.312150 9.504305 1.081545 33 H 3.231314 2.149661 6.098203 12.164826 3.146020 34 H 3.221134 4.960725 1.883601 8.087958 4.328481 35 H 5.083809 6.091634 3.317911 10.926014 6.120736 36 H 6.839416 8.882180 3.348667 7.721243 8.149346 37 H 6.795273 9.018793 4.065355 5.637461 8.007716 38 H 7.966895 10.206713 5.828277 3.488568 9.006099 39 H 6.560237 8.573302 4.881334 3.491376 7.388657 40 H 5.090099 7.134200 2.510749 5.649501 6.151852 41 H 4.084776 4.315612 4.907298 10.598772 4.391998 42 H 7.009357 5.977900 8.265070 14.817306 6.928011 43 H 6.645448 5.944758 7.426135 14.618408 6.864490 44 H 3.260320 3.971087 4.055282 10.892901 4.124691 45 H 2.520214 4.199243 2.741852 9.135371 3.756993 46 H 5.585416 6.840819 2.961146 9.583578 6.565883 47 H 6.613776 7.834706 3.473807 10.542019 7.680423 48 H 6.031790 6.810649 4.159037 11.274001 6.882092 11 12 13 14 15 11 C 0.000000 12 C 2.516664 0.000000 13 C 3.320408 1.554320 0.000000 14 C 4.742584 2.545817 1.563020 0.000000 15 C 5.808828 3.914115 2.553163 1.533010 0.000000 16 C 5.411244 2.952845 2.506038 1.501812 2.481178 17 C 7.159364 4.731966 4.782361 3.914810 4.692705 18 C 6.610238 4.329985 4.227983 3.662438 4.346663 19 C 10.260754 8.882184 8.854053 8.890728 9.230328 20 C 7.306594 5.296909 5.227220 4.916780 5.465385 21 C 8.280987 6.320430 6.463352 6.130106 6.765374 22 C 9.149609 7.396583 7.524416 7.324473 7.873570 23 C 9.149980 7.595847 7.557680 7.515842 7.904861 24 C 8.277210 6.770393 6.535334 6.570526 6.832779 25 C 7.313125 5.580102 5.286354 5.210581 5.525114 26 C 3.187201 2.502593 1.520258 2.534671 3.002205 27 C 3.547574 3.557514 2.529025 3.631836 3.688881 28 C 4.179787 4.690522 3.804176 4.784569 4.699439 29 C 4.498413 5.047566 4.346584 5.135623 5.140391 30 C 4.213609 4.366251 3.844354 4.425719 4.668936 31 C 3.564595 3.092245 2.557191 3.118570 3.627090 32 H 3.130213 4.451588 5.158082 6.591558 7.548499 33 H 1.080681 2.849582 3.519013 4.803617 5.818390 34 H 4.338791 2.656988 1.921419 2.480079 3.058367 35 H 4.871571 2.747332 2.170354 1.093200 2.158660 36 H 8.078784 5.685650 5.841281 4.953445 5.698404 37 H 8.522499 6.464808 6.753903 6.299079 7.053892 38 H 9.981687 8.251371 8.484418 8.258725 8.859716 39 H 8.531925 7.240334 6.883254 7.046426 7.166553 40 H 6.778320 5.114212 4.580242 4.582510 4.737253 41 H 3.843570 3.799898 2.721891 3.875277 3.838756 42 H 5.322789 6.092617 5.430880 6.189568 6.112094 43 H 4.882425 5.049071 4.694407 5.099352 5.382526 44 H 2.733882 1.090643 2.193186 2.815641 4.229471 45 H 3.311116 1.091192 2.181915 2.750605 4.185718 46 H 5.977928 4.208703 2.770341 2.165800 1.092324 47 H 6.773294 4.712968 3.507822 2.173020 1.093020 48 H 5.768886 4.234207 2.815122 2.171909 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432401 0.000000 18 C 2.227439 1.371496 0.000000 19 C 7.727043 6.610734 5.693560 0.000000 20 C 3.590399 2.535748 1.466888 4.226779 0.000000 21 C 4.717014 3.032661 2.500842 3.717102 1.402995 22 C 5.971921 4.410522 3.771885 2.451350 2.424013 23 C 6.314752 5.206051 4.264337 1.429233 2.797547 24 C 5.531790 4.942519 3.759889 2.451786 2.424419 25 C 4.148093 3.760129 2.481774 3.717954 1.402745 26 C 3.850601 6.217786 5.717420 10.207906 6.707930 27 C 4.869678 7.216507 6.519861 10.428560 7.313974 28 C 6.130043 8.517413 7.879117 11.761561 8.698742 29 C 6.576933 8.976623 8.525786 12.817364 9.498400 30 C 5.864020 8.199882 7.933960 12.646808 9.046230 31 C 4.513000 6.828070 6.574225 11.410147 7.713695 32 H 6.743757 7.901664 7.002701 8.757311 7.069574 33 H 5.678684 7.568282 7.152964 11.177078 7.999812 34 H 2.422661 4.142128 3.118525 7.025015 3.714077 35 H 2.120909 4.271496 4.331859 9.782197 5.694034 36 H 3.492008 1.081004 2.215048 6.611246 2.941719 37 H 4.824381 2.747423 2.727742 4.584792 2.162838 38 H 6.862895 5.078646 4.648760 2.672104 3.409154 39 H 6.174960 5.882151 4.631284 2.673359 3.409566 40 H 3.765656 4.026057 2.680716 4.594352 2.152516 41 H 4.890624 7.113934 6.241569 9.657991 6.846780 42 H 7.644866 10.048182 9.605885 13.833020 10.571229 43 H 6.508646 8.762136 8.637827 13.545716 9.826003 44 H 3.364225 5.084727 4.956058 9.801152 6.064896 45 H 2.555176 3.868755 3.482515 8.045147 4.412672 46 H 2.756408 4.799950 4.171343 8.521265 5.053126 47 H 2.703557 4.533506 4.421904 9.433645 5.597733 48 H 3.435162 5.727402 5.398202 10.192175 6.504614 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411307 1.402865 0.000000 24 C 2.792762 2.430495 1.401945 0.000000 25 C 2.418229 2.792638 2.411168 1.386655 0.000000 26 C 7.969971 9.002509 8.953897 7.854576 6.653974 27 C 8.631715 9.526509 9.276680 8.066081 6.996685 28 C 10.018041 10.911077 10.636240 9.405092 8.362505 29 C 10.782400 11.776542 11.628661 10.451536 9.325658 30 C 10.267410 11.364662 11.380624 10.296200 9.077559 31 C 8.911285 10.034965 10.113300 9.079945 7.826607 32 H 7.824969 8.253603 7.977708 7.230526 6.746459 33 H 9.005271 9.959870 10.015556 9.122265 8.076131 34 H 5.036175 5.925617 5.772527 4.665310 3.476740 35 H 6.797455 8.063815 8.384196 7.524899 6.151558 36 H 2.940143 4.261362 5.278428 5.289152 4.289454 37 H 1.085521 2.135779 3.391173 3.878035 3.406021 38 H 2.149933 1.085140 2.159051 3.412215 3.877731 39 H 3.877975 3.412529 2.158390 1.085235 2.150715 40 H 3.399573 3.877301 3.396305 2.145391 1.084701 41 H 8.180719 8.959223 8.577600 7.315905 6.350152 42 H 11.861109 12.842879 12.665674 11.468837 10.366386 43 H 11.001548 12.151664 12.250640 11.211483 9.959335 44 H 7.010030 8.165010 8.485965 7.727253 6.498829 45 H 5.331127 6.429648 6.739287 6.041480 4.859996 46 H 6.417649 7.396512 7.258718 6.091867 4.864521 47 H 6.812249 7.961206 8.092956 7.110132 5.798468 48 H 7.819702 8.912219 8.891336 7.766775 6.490401 26 27 28 29 30 26 C 0.000000 27 C 1.394688 0.000000 28 C 2.409221 1.387599 0.000000 29 C 2.826903 2.431386 1.387887 0.000000 30 C 2.444893 2.789271 2.385803 1.391873 0.000000 31 C 1.396609 2.382835 2.727174 2.397493 1.386411 32 H 5.521814 5.430637 6.214379 7.003104 7.074570 33 H 3.018600 3.481726 3.850142 3.845725 3.420244 34 H 3.193012 3.611737 4.998553 5.878566 5.632639 35 H 2.760467 4.046714 5.007789 5.060296 4.100101 36 H 7.272116 8.292100 9.588654 10.018259 9.197138 37 H 8.272655 9.076270 10.449385 11.099422 10.459515 38 H 9.977918 10.545268 11.930707 12.767317 12.311127 39 H 8.081589 8.106954 9.390465 10.529615 10.516957 40 H 5.844825 6.075115 7.419000 8.428986 8.269806 41 H 2.146873 1.082974 2.149711 3.407618 3.872157 42 H 3.911345 3.408030 2.149665 1.084653 2.165627 43 H 3.413024 3.873682 3.384074 2.165729 1.084938 44 H 2.734662 3.971142 4.900584 4.952343 4.024229 45 H 3.453034 4.466080 5.684622 6.107516 5.411716 46 H 3.330153 3.686049 4.787972 5.493608 5.260187 47 H 4.010169 4.749644 5.681270 6.004778 5.436513 48 H 2.665537 3.207308 3.968051 4.286028 3.889635 31 32 33 34 35 31 C 0.000000 32 H 6.383715 0.000000 33 H 2.972547 4.161851 0.000000 34 H 4.429098 4.955970 4.911711 0.000000 35 H 2.820374 7.100410 4.725836 3.485052 0.000000 36 H 7.826989 8.704705 8.494636 5.181557 5.218535 37 H 9.079842 8.285642 9.182675 5.564893 6.814151 38 H 10.966815 9.000968 10.797492 6.947781 8.936737 39 H 9.379176 7.284713 9.400108 4.964447 8.061623 40 H 7.076910 6.403054 7.497933 2.708382 5.604187 41 H 3.371081 5.068368 4.059063 3.174327 4.530351 42 H 3.392048 7.763352 4.608094 6.933777 6.069716 43 H 2.137553 7.880562 3.953820 6.553465 4.570745 44 H 2.792276 5.162100 2.694141 3.639107 2.571382 45 H 4.094319 4.606708 3.797300 2.549725 3.052874 46 H 4.261452 7.300129 6.146309 2.623832 3.063617 47 H 4.435622 8.523765 6.747894 3.873181 2.519034 48 H 3.082515 7.767609 5.618594 3.724219 2.482636 36 37 38 39 40 36 H 0.000000 37 H 2.325688 0.000000 38 H 4.727687 2.463524 0.000000 39 H 6.302996 4.963210 4.306397 0.000000 40 H 4.755921 4.301447 4.962412 2.478621 0.000000 41 H 8.189160 8.736688 9.999007 7.254865 5.386642 42 H 11.086389 12.183965 13.838072 11.504860 9.450161 43 H 9.710758 11.110248 13.067294 11.484189 9.191885 44 H 5.971216 7.012042 8.966150 8.253712 6.074620 45 H 4.768057 5.423524 7.241846 6.627081 4.572721 46 H 5.816125 6.863702 8.427959 6.311407 3.969883 47 H 5.433398 7.013335 8.901833 7.515484 5.116733 48 H 6.732533 8.112793 9.909468 8.020924 5.636565 41 42 43 44 45 41 H 0.000000 42 H 4.293281 0.000000 43 H 4.956633 2.524210 0.000000 44 H 4.458809 5.948726 4.503605 0.000000 45 H 4.540758 7.163064 6.064597 1.773655 0.000000 46 H 3.524222 6.457959 6.095441 4.759655 4.397190 47 H 4.917538 6.928505 6.017747 4.917624 4.842566 48 H 3.562248 5.191334 4.590506 4.422820 4.743620 46 47 48 46 H 0.000000 47 H 1.776355 0.000000 48 H 1.773777 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329525 0.0737955 0.0661579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9930793424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9386885301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000226 0.000058 0.000076 Rot= 1.000000 0.000002 -0.000002 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3100 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2393 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988653 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007022 0.000004094 0.000003993 2 9 0.000006492 0.000003616 -0.000006246 3 9 0.000004400 0.000003373 -0.000000363 4 8 -0.000017912 -0.000007276 0.000005132 5 7 -0.000027809 0.000029298 0.000005298 6 7 0.000014655 0.000002058 -0.000012480 7 7 0.000002971 -0.000000055 0.000001035 8 7 -0.000012261 0.000010026 -0.000007675 9 7 -0.000016310 -0.000021286 0.000000140 10 6 0.000003951 -0.000000538 0.000022307 11 6 0.000001398 -0.000013014 0.000003143 12 6 -0.000000293 -0.000024917 -0.000009828 13 6 -0.000001427 0.000017307 -0.000013140 14 6 -0.000011582 -0.000020663 0.000000972 15 6 0.000017406 0.000009443 0.000008383 16 6 0.000044147 -0.000012080 -0.000010994 17 6 -0.000004737 0.000000464 -0.000010018 18 6 0.000006412 -0.000005981 0.000004502 19 6 0.000035899 0.000044241 0.000005687 20 6 0.000002662 -0.000000163 0.000001140 21 6 0.000000582 -0.000000799 -0.000018318 22 6 0.000012224 -0.000009967 -0.000005022 23 6 -0.000023162 -0.000015335 0.000002213 24 6 0.000000375 -0.000003519 0.000008323 25 6 -0.000009311 0.000011056 0.000007167 26 6 -0.000005549 -0.000007513 0.000003152 27 6 0.000002876 0.000005768 -0.000002198 28 6 -0.000003451 -0.000000503 0.000013880 29 6 0.000002771 0.000002225 -0.000000529 30 6 0.000004532 0.000001110 -0.000005888 31 6 -0.000010495 -0.000006985 0.000013815 32 1 -0.000000742 0.000006157 0.000001638 33 1 -0.000006100 0.000003910 0.000003162 34 1 0.000000445 0.000002536 -0.000001812 35 1 0.000001543 -0.000001717 -0.000000623 36 1 0.000000153 -0.000003637 -0.000002470 37 1 -0.000002328 -0.000003003 -0.000001176 38 1 0.000000514 -0.000002578 -0.000002578 39 1 -0.000001756 0.000002033 0.000003974 40 1 -0.000001796 0.000002134 -0.000000965 41 1 0.000002763 0.000001485 -0.000001331 42 1 0.000001009 0.000001841 0.000001262 43 1 0.000001106 -0.000000679 -0.000001381 44 1 -0.000007657 0.000002692 -0.000006128 45 1 0.000002036 0.000000244 0.000003844 46 1 -0.000001203 -0.000000933 -0.000002592 47 1 -0.000003120 -0.000006134 -0.000002127 48 1 0.000002703 0.000002162 0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044241 RMS 0.000010284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049304 RMS 0.000006503 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= -6.89D-08 DEPred=-1.04D-07 R= 6.61D-01 Trust test= 6.61D-01 RLast= 3.27D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00295 0.00362 0.00807 0.00952 Eigenvalues --- 0.01118 0.01165 0.01309 0.01613 0.01646 Eigenvalues --- 0.01802 0.01878 0.02016 0.02050 0.02067 Eigenvalues --- 0.02125 0.02136 0.02165 0.02170 0.02171 Eigenvalues --- 0.02180 0.02196 0.02201 0.02204 0.02217 Eigenvalues --- 0.02225 0.02232 0.02243 0.02246 0.02264 Eigenvalues --- 0.02366 0.02447 0.02492 0.02537 0.02756 Eigenvalues --- 0.03448 0.04517 0.04707 0.04881 0.05135 Eigenvalues --- 0.05461 0.05571 0.05640 0.05720 0.06007 Eigenvalues --- 0.06838 0.08404 0.08452 0.09403 0.12388 Eigenvalues --- 0.14611 0.15684 0.15972 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16013 0.16026 0.16131 0.16285 0.16563 Eigenvalues --- 0.18787 0.19299 0.20845 0.22025 0.22411 Eigenvalues --- 0.22549 0.22867 0.23276 0.23525 0.23707 Eigenvalues --- 0.24422 0.24522 0.24712 0.24976 0.24984 Eigenvalues --- 0.25006 0.25125 0.25350 0.25880 0.26120 Eigenvalues --- 0.26575 0.28155 0.29135 0.30127 0.30547 Eigenvalues --- 0.31228 0.33100 0.34036 0.34429 0.34503 Eigenvalues --- 0.34538 0.34616 0.34783 0.35055 0.35273 Eigenvalues --- 0.35359 0.35386 0.35405 0.35429 0.35447 Eigenvalues --- 0.35639 0.35882 0.35922 0.36058 0.36473 Eigenvalues --- 0.39444 0.41059 0.41463 0.41674 0.42325 Eigenvalues --- 0.42994 0.43554 0.44610 0.45372 0.46267 Eigenvalues --- 0.46560 0.46792 0.46933 0.47160 0.47336 Eigenvalues --- 0.47790 0.47837 0.49257 0.49943 0.52292 Eigenvalues --- 0.52869 0.53635 0.54196 0.56153 0.59781 Eigenvalues --- 0.64003 0.66244 1.25794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.20611032D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01761 0.28753 -0.21546 -0.08199 -0.09684 RFO-DIIS coefs: 0.04874 0.04546 -0.00778 -0.00172 0.00445 Iteration 1 RMS(Cart)= 0.00044558 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28065 0.00001 0.00006 -0.00001 0.00004 3.28070 R2 3.24160 -0.00000 -0.00002 0.00001 -0.00001 3.24159 R3 2.56305 -0.00001 -0.00001 -0.00000 -0.00001 2.56304 R4 2.54237 0.00000 -0.00002 0.00000 -0.00002 2.54235 R5 2.65343 -0.00001 0.00002 -0.00005 -0.00003 2.65340 R6 1.84822 -0.00000 -0.00005 0.00002 -0.00003 1.84819 R7 2.54929 0.00002 -0.00004 0.00005 0.00002 2.54930 R8 2.54230 -0.00001 0.00004 -0.00004 0.00000 2.54230 R9 2.72426 0.00001 0.00005 -0.00003 0.00002 2.72428 R10 2.49727 -0.00001 -0.00001 0.00000 -0.00001 2.49726 R11 2.56652 0.00000 0.00003 -0.00001 0.00002 2.56654 R12 2.49680 0.00001 -0.00004 0.00004 0.00000 2.49680 R13 2.46401 -0.00002 0.00001 -0.00002 -0.00001 2.46400 R14 2.60042 0.00000 0.00000 0.00001 0.00001 2.60043 R15 2.19804 -0.00000 0.00002 -0.00001 0.00001 2.19804 R16 2.04382 0.00000 -0.00001 0.00001 0.00000 2.04383 R17 2.04219 0.00000 -0.00002 0.00002 -0.00000 2.04219 R18 2.93724 -0.00000 0.00010 -0.00008 0.00002 2.93726 R19 2.06102 0.00001 -0.00004 0.00004 0.00000 2.06102 R20 2.06205 0.00000 -0.00003 0.00003 -0.00001 2.06205 R21 2.95368 -0.00001 0.00014 -0.00010 0.00004 2.95372 R22 2.87287 -0.00001 0.00004 -0.00008 -0.00004 2.87283 R23 2.89697 -0.00001 0.00000 -0.00004 -0.00004 2.89693 R24 2.83801 -0.00002 -0.00001 -0.00001 -0.00002 2.83799 R25 2.06585 -0.00000 -0.00004 0.00003 -0.00001 2.06584 R26 2.06419 -0.00000 0.00000 -0.00001 -0.00001 2.06418 R27 2.06551 0.00001 -0.00003 0.00004 0.00001 2.06552 R28 2.06568 -0.00000 0.00001 -0.00001 -0.00000 2.06568 R29 2.59175 0.00000 0.00001 -0.00001 0.00000 2.59175 R30 2.04280 -0.00000 0.00000 -0.00001 -0.00000 2.04280 R31 2.77202 -0.00000 0.00002 -0.00000 0.00002 2.77203 R32 2.70086 0.00001 -0.00006 0.00005 -0.00001 2.70085 R33 2.65128 -0.00001 0.00005 -0.00006 -0.00001 2.65127 R34 2.65080 -0.00001 0.00007 -0.00008 -0.00000 2.65080 R35 2.61887 0.00001 -0.00001 0.00003 0.00002 2.61888 R36 2.05134 0.00000 -0.00001 0.00001 -0.00000 2.05133 R37 2.65103 -0.00002 0.00006 -0.00007 -0.00001 2.65102 R38 2.05062 -0.00000 0.00000 -0.00001 -0.00001 2.05061 R39 2.64929 -0.00001 0.00004 -0.00004 -0.00000 2.64929 R40 2.62040 0.00001 -0.00002 0.00003 0.00001 2.62041 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63558 -0.00000 0.00002 -0.00001 0.00001 2.63559 R44 2.63921 0.00000 -0.00001 -0.00001 -0.00002 2.63919 R45 2.62218 -0.00001 0.00001 -0.00002 -0.00001 2.62217 R46 2.04653 0.00000 0.00001 -0.00000 0.00001 2.04653 R47 2.62273 -0.00000 0.00004 -0.00002 0.00002 2.62274 R48 2.63026 -0.00000 -0.00003 0.00001 -0.00002 2.63024 R49 2.04970 -0.00000 0.00001 -0.00001 0.00001 2.04970 R50 2.61994 0.00001 0.00001 0.00001 0.00002 2.61996 R51 2.05024 -0.00000 -0.00001 0.00000 -0.00000 2.05023 A1 1.56411 -0.00000 -0.00002 0.00001 -0.00001 1.56410 A2 1.85256 -0.00000 0.00008 -0.00007 0.00001 1.85258 A3 1.91565 -0.00001 0.00007 -0.00009 -0.00002 1.91563 A4 2.11038 -0.00000 -0.00014 0.00007 -0.00007 2.11031 A5 2.25292 0.00002 0.00006 0.00001 0.00007 2.25300 A6 1.78571 0.00001 -0.00012 0.00015 0.00003 1.78574 A7 1.78430 0.00001 -0.00009 0.00010 0.00001 1.78431 A8 1.96182 0.00000 -0.00007 0.00007 0.00001 1.96183 A9 2.01143 -0.00001 0.00013 -0.00016 -0.00002 2.01140 A10 2.12116 0.00001 -0.00008 0.00011 0.00003 2.12118 A11 2.15058 0.00000 -0.00005 0.00005 -0.00000 2.15057 A12 1.92763 0.00000 0.00001 0.00000 0.00001 1.92764 A13 2.14383 -0.00000 -0.00004 -0.00001 -0.00005 2.14379 A14 2.21170 0.00000 0.00003 0.00001 0.00004 2.21174 A15 1.94244 0.00002 -0.00001 0.00001 0.00000 1.94244 A16 1.90453 -0.00000 0.00010 -0.00006 0.00004 1.90456 A17 1.86479 -0.00001 -0.00000 -0.00004 -0.00004 1.86475 A18 1.93404 -0.00001 0.00002 -0.00005 -0.00003 1.93402 A19 1.91797 -0.00000 -0.00001 0.00006 0.00005 1.91802 A20 1.89829 0.00000 -0.00010 0.00008 -0.00002 1.89827 A21 1.91748 0.00001 -0.00002 0.00005 0.00003 1.91751 A22 1.93030 -0.00002 -0.00006 -0.00003 -0.00009 1.93021 A23 1.87262 0.00000 0.00000 0.00000 0.00001 1.87263 A24 1.91121 -0.00000 0.00004 -0.00003 0.00002 1.91122 A25 1.90180 -0.00000 -0.00003 0.00000 -0.00003 1.90177 A26 1.92994 0.00001 0.00006 0.00001 0.00006 1.93001 A27 1.93913 0.00000 -0.00004 0.00001 -0.00003 1.93909 A28 1.91444 -0.00002 -0.00019 0.00007 -0.00012 1.91432 A29 1.88997 0.00001 0.00017 -0.00013 0.00004 1.89001 A30 1.91428 0.00001 0.00016 -0.00005 0.00011 1.91439 A31 1.90979 -0.00000 -0.00004 0.00004 0.00001 1.90980 A32 1.89556 0.00000 -0.00006 0.00006 -0.00001 1.89555 A33 1.92048 0.00000 0.00008 -0.00001 0.00007 1.92055 A34 1.92973 0.00000 -0.00007 0.00005 -0.00002 1.92971 A35 1.92810 -0.00001 -0.00002 -0.00004 -0.00006 1.92803 A36 1.89805 -0.00000 0.00001 -0.00000 0.00001 1.89806 A37 1.89389 0.00000 0.00002 -0.00001 0.00001 1.89390 A38 1.89280 0.00000 -0.00002 0.00001 -0.00001 1.89279 A39 1.98176 0.00000 0.00004 -0.00004 -0.00000 1.98176 A40 2.15434 -0.00001 -0.00006 -0.00005 -0.00010 2.15424 A41 2.14708 0.00001 0.00002 0.00009 0.00011 2.14719 A42 1.92650 0.00000 -0.00000 0.00002 0.00002 1.92652 A43 2.10886 -0.00000 0.00000 0.00000 0.00001 2.10887 A44 2.24750 -0.00000 -0.00000 -0.00002 -0.00002 2.24747 A45 1.99047 -0.00000 0.00005 -0.00006 -0.00001 1.99046 A46 2.08361 0.00000 -0.00003 0.00004 0.00001 2.08361 A47 2.20905 0.00000 -0.00002 0.00002 0.00000 2.20905 A48 2.11586 0.00001 -0.00000 0.00002 0.00002 2.11588 A49 2.08937 -0.00000 -0.00003 0.00003 -0.00000 2.08937 A50 2.07795 -0.00001 0.00003 -0.00005 -0.00002 2.07794 A51 2.10708 0.00000 -0.00002 0.00003 0.00001 2.10708 A52 2.09748 -0.00000 0.00004 -0.00004 -0.00000 2.09748 A53 2.07845 -0.00000 -0.00001 0.00001 -0.00001 2.07845 A54 2.08896 0.00000 -0.00003 0.00004 0.00000 2.08896 A55 2.10220 0.00000 -0.00003 0.00003 0.00000 2.10220 A56 2.09198 -0.00000 0.00006 -0.00007 -0.00000 2.09198 A57 2.09248 0.00000 -0.00003 0.00003 0.00000 2.09248 A58 2.09422 0.00000 -0.00004 0.00004 0.00000 2.09422 A59 2.09648 -0.00001 0.00007 -0.00008 -0.00000 2.09647 A60 2.08890 0.00000 -0.00005 0.00005 -0.00000 2.08889 A61 2.09213 -0.00000 0.00006 -0.00006 -0.00000 2.09213 A62 2.10216 0.00000 -0.00001 0.00001 0.00001 2.10216 A63 2.10696 0.00000 0.00000 0.00001 0.00001 2.10697 A64 2.08211 -0.00001 0.00001 -0.00004 -0.00003 2.08207 A65 2.09409 0.00000 -0.00001 0.00003 0.00002 2.09411 A66 2.09967 -0.00001 0.00001 -0.00001 -0.00000 2.09967 A67 2.13689 0.00001 0.00002 -0.00002 -0.00000 2.13689 A68 2.04597 0.00000 -0.00003 0.00003 0.00000 2.04597 A69 2.09395 0.00000 0.00003 -0.00002 0.00001 2.09396 A70 2.08702 0.00000 0.00000 0.00001 0.00001 2.08703 A71 2.10220 -0.00000 -0.00003 0.00001 -0.00002 2.10217 A72 2.07123 -0.00000 0.00001 0.00000 0.00001 2.07124 A73 2.07686 -0.00000 0.00003 -0.00002 0.00001 2.07687 A74 2.13510 0.00000 -0.00004 0.00002 -0.00002 2.13508 A75 2.06380 -0.00000 0.00003 -0.00001 0.00002 2.06382 A76 2.09938 0.00000 -0.00002 0.00001 -0.00001 2.09937 A77 2.12000 -0.00000 -0.00001 0.00001 -0.00000 2.12000 A78 2.08212 0.00000 -0.00002 0.00001 -0.00000 2.08211 A79 2.11977 -0.00000 -0.00000 -0.00000 -0.00001 2.11977 A80 2.08129 0.00000 0.00002 -0.00001 0.00001 2.08130 A81 2.08360 0.00001 0.00000 0.00001 0.00001 2.08360 A82 2.05410 -0.00000 -0.00003 0.00003 -0.00000 2.05410 A83 2.14544 -0.00001 0.00003 -0.00003 -0.00001 2.14543 A84 3.14108 -0.00001 -0.00007 -0.00004 -0.00010 3.14098 A85 3.14197 0.00005 0.00014 0.00096 0.00110 3.14307 D1 0.00054 -0.00000 0.00007 -0.00020 -0.00013 0.00041 D2 3.14106 -0.00000 0.00021 -0.00022 -0.00000 3.14105 D3 0.00761 0.00000 -0.00009 0.00020 0.00012 0.00773 D4 -3.10902 0.00000 0.00001 0.00005 0.00006 -3.10896 D5 1.26818 -0.00000 -0.00005 -0.00025 -0.00030 1.26788 D6 -0.84365 0.00000 -0.00006 -0.00023 -0.00029 -0.84394 D7 -2.94994 -0.00000 -0.00010 -0.00022 -0.00032 -2.95026 D8 0.00892 0.00000 0.00007 -0.00001 0.00006 0.00898 D9 3.06034 0.00000 0.00001 -0.00015 -0.00013 3.06020 D10 -0.01077 -0.00000 -0.00005 0.00001 -0.00005 -0.01082 D11 3.13775 0.00000 0.00007 -0.00004 0.00004 3.13778 D12 -3.05267 0.00000 0.00002 0.00015 0.00017 -3.05249 D13 0.09585 0.00000 0.00015 0.00011 0.00026 0.09610 D14 -1.56384 0.00000 0.00021 -0.00010 0.00011 -1.56373 D15 2.57960 0.00000 0.00012 -0.00000 0.00012 2.57972 D16 0.53003 0.00000 0.00019 -0.00004 0.00015 0.53018 D17 1.46835 0.00000 0.00014 -0.00027 -0.00013 1.46823 D18 -0.67139 -0.00000 0.00005 -0.00017 -0.00012 -0.67151 D19 -2.72096 -0.00000 0.00012 -0.00021 -0.00009 -2.72105 D20 -0.00453 -0.00000 -0.00007 0.00001 -0.00005 -0.00458 D21 3.12927 -0.00000 0.00001 -0.00003 -0.00002 3.12926 D22 -0.00161 0.00000 0.00003 -0.00001 0.00002 -0.00159 D23 -3.13527 -0.00000 -0.00004 0.00003 -0.00001 -3.13528 D24 0.00732 -0.00000 0.00001 0.00000 0.00002 0.00733 D25 -3.14153 -0.00000 -0.00012 0.00005 -0.00007 3.14158 D26 -0.00862 0.00000 -0.00003 0.00013 0.00010 -0.00852 D27 3.13404 -0.00000 -0.00017 0.00015 -0.00002 3.13402 D28 0.01486 -0.00000 -0.00004 0.00003 -0.00001 0.01485 D29 -3.13834 -0.00000 0.00002 -0.00002 0.00000 -3.13834 D30 0.93327 0.00000 -0.00033 0.00005 -0.00028 0.93299 D31 3.05655 -0.00002 -0.00038 0.00002 -0.00036 3.05619 D32 -1.11367 -0.00000 -0.00030 0.00001 -0.00029 -1.11396 D33 3.05592 0.00001 -0.00019 -0.00006 -0.00025 3.05567 D34 -1.10398 -0.00001 -0.00025 -0.00009 -0.00033 -1.10431 D35 1.00898 0.00000 -0.00017 -0.00009 -0.00026 1.00872 D36 -1.12882 0.00001 -0.00031 0.00005 -0.00026 -1.12908 D37 0.99446 -0.00001 -0.00036 0.00002 -0.00034 0.99412 D38 3.10742 0.00000 -0.00029 0.00002 -0.00027 3.10715 D39 -1.03635 -0.00000 0.00007 -0.00000 0.00007 -1.03628 D40 1.08306 0.00000 0.00011 -0.00001 0.00010 1.08317 D41 -3.13416 -0.00000 0.00003 0.00002 0.00005 -3.13410 D42 3.13129 0.00000 0.00009 -0.00002 0.00007 3.13136 D43 -1.03249 0.00000 0.00014 -0.00003 0.00011 -1.03238 D44 1.03348 0.00000 0.00006 0.00000 0.00006 1.03354 D45 1.03545 -0.00000 0.00007 -0.00001 0.00006 1.03551 D46 -3.12832 -0.00000 0.00012 -0.00002 0.00010 -3.12823 D47 -1.06236 -0.00000 0.00003 0.00001 0.00005 -1.06231 D48 -0.03631 -0.00001 -0.00001 -0.00015 -0.00015 -0.03647 D49 -3.13795 -0.00000 -0.00005 0.00000 -0.00005 -3.13800 D50 2.03889 0.00000 -0.00004 -0.00009 -0.00013 2.03876 D51 -1.06275 0.00000 -0.00009 0.00006 -0.00003 -1.06278 D52 -2.14283 0.00000 0.00003 -0.00012 -0.00009 -2.14292 D53 1.03871 0.00001 -0.00002 0.00003 0.00002 1.03873 D54 1.00452 -0.00001 0.00021 0.00001 0.00022 1.00474 D55 3.10153 -0.00001 0.00023 0.00003 0.00026 3.10178 D56 -1.08627 -0.00001 0.00014 0.00005 0.00019 -1.08608 D57 -1.11498 0.00001 0.00036 -0.00005 0.00031 -1.11467 D58 0.98202 0.00001 0.00038 -0.00003 0.00035 0.98237 D59 3.07741 0.00001 0.00030 -0.00001 0.00029 3.07770 D60 3.09054 -0.00000 0.00037 -0.00012 0.00025 3.09078 D61 -1.09564 0.00000 0.00039 -0.00010 0.00029 -1.09535 D62 0.99974 -0.00000 0.00030 -0.00008 0.00022 0.99997 D63 2.33864 -0.00000 0.00001 -0.00019 -0.00018 2.33846 D64 -0.80412 0.00000 0.00017 -0.00021 -0.00005 -0.80417 D65 -1.81027 -0.00000 -0.00007 -0.00016 -0.00023 -1.81050 D66 1.33015 0.00000 0.00009 -0.00018 -0.00009 1.33006 D67 0.27614 0.00000 -0.00005 -0.00011 -0.00016 0.27598 D68 -2.86663 0.00001 0.00011 -0.00013 -0.00002 -2.86665 D69 -0.01414 -0.00000 0.00009 -0.00018 -0.00009 -0.01423 D70 3.14005 -0.00000 0.00003 -0.00012 -0.00010 3.13995 D71 3.09997 0.00000 -0.00001 -0.00001 -0.00002 3.09994 D72 -0.02903 0.00000 -0.00008 0.00004 -0.00003 -0.02907 D73 2.85391 0.00000 0.00012 0.00017 0.00029 2.85419 D74 -0.28581 0.00000 0.00016 0.00013 0.00028 -0.28553 D75 -0.30088 0.00000 0.00018 0.00011 0.00029 -0.30059 D76 2.84258 0.00000 0.00022 0.00007 0.00029 2.84287 D77 3.13204 0.00000 0.00002 0.00001 0.00003 3.13207 D78 -0.02993 0.00000 0.00007 -0.00003 0.00004 -0.02989 D79 -0.01141 0.00000 -0.00002 0.00005 0.00003 -0.01138 D80 3.10980 0.00000 0.00003 0.00001 0.00004 3.10984 D81 -3.13545 -0.00000 -0.00003 0.00001 -0.00002 -3.13547 D82 -0.00206 -0.00000 -0.00001 -0.00001 -0.00002 -0.00208 D83 0.00797 -0.00000 0.00001 -0.00003 -0.00002 0.00795 D84 3.14137 -0.00000 0.00002 -0.00005 -0.00002 3.14134 D85 0.00691 0.00000 0.00002 -0.00002 -0.00000 0.00691 D86 3.13830 -0.00000 0.00003 -0.00005 -0.00002 3.13828 D87 -3.11452 0.00000 -0.00003 0.00001 -0.00002 -3.11454 D88 0.01687 -0.00000 -0.00002 -0.00001 -0.00003 0.01684 D89 3.13913 -0.00000 -0.00001 -0.00006 -0.00006 3.13907 D90 0.00113 -0.00000 -0.00001 -0.00002 -0.00004 0.00109 D91 0.00768 -0.00000 -0.00002 -0.00003 -0.00005 0.00763 D92 -3.13032 -0.00000 -0.00002 0.00000 -0.00002 -3.13034 D93 3.14067 0.00000 -0.00000 0.00008 0.00007 3.14075 D94 0.00257 0.00000 0.00001 0.00004 0.00004 0.00262 D95 -0.00451 0.00000 0.00000 0.00004 0.00005 -0.00447 D96 3.14057 0.00000 0.00001 0.00001 0.00002 3.14059 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00012 D98 -3.13344 -0.00000 -0.00001 0.00000 -0.00001 -3.13346 D99 3.13798 0.00000 -0.00001 0.00002 0.00001 3.13799 D100 0.00464 0.00000 -0.00002 0.00004 0.00001 0.00465 D101 -3.10296 0.00000 0.00003 0.00006 0.00010 -3.10286 D102 0.03117 0.00000 0.00006 0.00005 0.00010 0.03127 D103 0.00071 -0.00000 0.00008 -0.00008 -0.00000 0.00071 D104 3.13484 -0.00000 0.00010 -0.00010 0.00000 3.13485 D105 -0.02878 0.00000 0.00007 -0.00015 -0.00007 -0.02885 D106 3.10150 -0.00000 -0.00005 -0.00004 -0.00009 3.10140 D107 -3.13158 0.00000 0.00003 -0.00000 0.00003 -3.13155 D108 -0.00130 0.00000 -0.00010 0.00011 0.00001 -0.00130 D109 3.13973 -0.00000 -0.00002 0.00002 -0.00001 3.13973 D110 0.00044 0.00000 -0.00002 0.00001 -0.00002 0.00043 D111 0.00567 -0.00000 -0.00005 0.00004 -0.00001 0.00566 D112 -3.13362 0.00000 -0.00005 0.00003 -0.00002 -3.13364 D113 -3.14033 0.00000 -0.00002 0.00003 0.00002 -3.14032 D114 0.00037 0.00000 -0.00001 -0.00000 -0.00001 0.00036 D115 -0.00105 0.00000 -0.00002 0.00004 0.00002 -0.00102 D116 3.13965 -0.00000 -0.00001 0.00001 -0.00000 3.13965 D117 0.00047 -0.00000 -0.00000 -0.00001 -0.00002 0.00045 D118 3.14123 -0.00000 -0.00002 -0.00001 -0.00003 3.14120 D119 -3.14022 0.00000 -0.00001 0.00002 0.00001 -3.14021 D120 0.00054 -0.00000 -0.00003 0.00002 -0.00000 0.00054 D121 3.13117 -0.00000 -0.00006 0.00005 -0.00002 3.13115 D122 0.00072 0.00000 0.00006 -0.00006 0.00000 0.00072 D123 -0.00961 -0.00000 -0.00005 0.00004 -0.00000 -0.00962 D124 -3.14006 0.00000 0.00008 -0.00007 0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002711 0.000006 NO RMS Displacement 0.000446 0.000004 NO Predicted change in Energy=-5.601097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995909 7.979788 6.700922 2 9 0 -2.023376 10.793924 2.825175 3 9 0 2.453590 9.489935 0.045676 4 8 0 1.048879 8.394825 4.496588 5 7 0 1.085644 11.151110 5.100966 6 7 0 2.099237 10.864562 5.943822 7 7 0 2.719854 12.465824 4.469838 8 7 0 -0.528243 7.361651 6.474615 9 7 0 3.814885 4.273765 11.918218 10 6 0 3.051859 11.679880 5.526554 11 6 0 1.474152 12.097949 4.227773 12 6 0 -0.145402 10.401990 5.141358 13 6 0 -0.085713 9.166876 4.199620 14 6 0 -1.387567 8.318482 4.368433 15 6 0 -1.373510 7.096044 3.443499 16 6 0 -1.518256 7.871197 5.796110 17 6 0 -2.201483 7.295251 8.058420 18 6 0 -0.887442 7.036754 7.762650 19 6 0 3.017405 4.745575 11.215116 20 6 0 0.113078 6.454761 8.663776 21 6 0 -0.088912 6.423165 10.051791 22 6 0 0.858314 5.860635 10.892571 23 6 0 2.036232 5.323977 10.351723 24 6 0 2.253937 5.358165 8.967209 25 6 0 1.297295 5.919941 8.135300 26 6 0 0.057160 9.646588 2.764149 27 6 0 1.197704 9.329877 2.026571 28 6 0 1.341928 9.809769 0.732619 29 6 0 0.382495 10.608241 0.125836 30 6 0 -0.760753 10.930829 0.851239 31 6 0 -0.902488 10.449421 2.143647 32 1 0 4.019731 11.712324 6.008125 33 1 0 0.825311 12.483235 3.454188 34 1 0 0.861154 7.951884 5.348107 35 1 0 -2.243973 8.951431 4.121414 36 1 0 -2.739514 7.102017 8.975889 37 1 0 -0.985130 6.858321 10.482818 38 1 0 0.698823 5.841379 11.965749 39 1 0 3.167023 4.942679 8.553240 40 1 0 1.457330 5.942145 7.062702 41 1 0 1.969277 8.714851 2.472956 42 1 0 0.530221 10.966720 -0.887154 43 1 0 -1.543452 11.551533 0.427924 44 1 0 -0.972248 11.058405 4.867595 45 1 0 -0.283210 10.075674 6.173453 46 1 0 -0.492800 6.482785 3.647031 47 1 0 -2.268463 6.487737 3.597533 48 1 0 -1.344028 7.409142 2.396604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887392 0.000000 3 F 8.733263 5.428556 0.000000 4 O 4.625111 4.241232 4.794069 0.000000 5 N 5.410751 3.869472 5.494245 2.822009 0.000000 6 N 5.903867 5.169806 6.066572 3.049155 1.349032 7 N 7.600803 5.291351 5.338542 4.400672 2.190305 8 N 2.553955 5.228225 7.399471 2.732645 4.341837 9 N 9.345678 12.620666 13.039126 8.928298 10.060892 10 C 7.186468 5.817248 5.932437 3.983007 2.080077 11 C 6.561796 3.987539 5.025034 3.737144 1.345328 12 C 4.052739 3.007508 5.792458 2.422962 1.441626 13 C 4.016831 2.879396 4.879311 1.404120 2.474204 14 C 2.853417 2.985585 5.900255 2.441008 3.831078 15 C 3.744862 3.805124 5.650010 2.943433 5.023763 16 C 1.736069 4.198087 7.173797 2.924572 4.245156 17 C 1.715373 6.297563 9.523151 4.945761 5.866804 18 C 2.542088 6.307561 8.759696 4.032475 5.282571 19 C 8.185233 11.505787 12.148384 7.894982 9.063411 20 C 3.980490 7.581691 9.431963 4.690951 5.974546 21 C 4.701279 8.664276 10.769946 6.003523 6.945770 22 C 6.075834 9.885563 11.548673 6.882371 7.847515 23 C 6.760483 10.151338 11.124028 6.684877 7.901237 24 C 6.290458 9.250269 9.833877 5.537140 7.061937 25 C 4.973130 7.935994 8.917617 4.407605 6.051207 26 C 5.253346 2.376707 3.627328 2.356218 2.963457 27 C 6.423293 3.627197 2.350918 2.645270 3.575101 28 C 7.601731 4.083212 1.345354 4.031800 4.576825 29 C 7.845645 3.620652 2.355094 4.944366 5.053814 30 C 6.922670 2.347207 3.613462 4.795275 4.638738 31 C 5.590193 1.356300 4.072512 3.683142 3.631910 32 H 7.976904 6.891573 6.553062 4.702820 3.121981 33 H 6.739736 3.371120 4.819657 4.225124 2.134058 34 H 4.087521 4.771047 5.746062 0.978019 3.216601 35 H 2.857160 2.263555 6.242493 3.360571 4.109070 36 H 2.451875 7.209321 10.602791 6.007279 6.785427 37 H 4.427602 8.672164 11.299740 6.506380 7.188914 38 H 6.778071 10.746542 12.588857 7.901328 8.687239 39 H 7.115957 9.694743 9.672909 5.732387 7.402361 40 H 4.910623 7.322002 7.925781 3.573151 5.578519 41 H 6.562705 4.515294 2.593646 2.246027 3.690880 42 H 8.884495 4.509113 2.598156 5.989018 6.016649 43 H 7.363253 2.559513 4.513607 5.765329 5.376784 44 H 4.115116 2.312207 6.119426 3.364114 2.073156 45 H 3.468386 3.841228 6.736677 2.722423 2.044640 46 H 4.222894 4.648014 5.540209 2.598926 5.137964 47 H 3.519434 4.381763 6.627719 3.930654 5.937793 48 H 4.645590 3.478783 4.927318 3.332793 5.217202 6 7 8 9 10 6 N 0.000000 7 N 2.263147 0.000000 8 N 4.410871 6.373527 0.000000 9 N 9.059551 11.125974 7.617783 0.000000 10 C 1.321493 1.358154 5.688853 9.812549 0.000000 11 C 2.203815 1.321250 5.611631 11.217835 2.085850 12 C 2.428235 3.594446 3.341827 9.958155 3.464657 13 C 3.270839 4.339041 2.937733 9.936496 4.233237 14 C 4.595887 5.837948 2.467785 10.021202 5.687595 15 C 5.702045 6.829608 3.157956 10.329838 6.703324 16 C 4.697692 6.389927 1.303892 8.880548 5.955222 17 C 5.975592 7.989512 2.304903 7.760418 7.296089 18 C 5.184641 7.302739 1.376087 6.856730 6.486666 19 C 8.128443 10.256197 6.472081 1.163155 8.969143 20 C 5.548813 7.779285 2.454825 5.389946 6.766126 21 C 6.433461 8.692589 3.724239 4.831470 7.614149 22 C 7.146278 9.399221 4.867640 3.508764 8.213975 23 C 7.080370 9.277386 5.075492 2.592384 8.044331 24 C 6.283726 8.423909 4.238810 3.510119 7.241469 25 C 5.467629 7.635959 2.858145 4.833075 6.562084 26 C 3.970374 4.236438 4.396725 11.259872 4.553392 27 C 4.302659 4.256837 5.161192 11.413088 4.605462 28 C 5.370544 4.787496 6.516237 12.723226 5.422452 29 C 6.071398 5.271073 7.188657 13.819087 6.118959 30 C 5.841091 5.250248 6.664492 13.701496 6.079116 31 C 4.860456 4.753779 5.332135 12.487377 5.347424 32 H 2.100270 2.150296 6.311105 9.502806 1.081546 33 H 3.231295 2.149684 6.098008 12.164404 3.146044 34 H 3.220469 4.960018 1.883566 8.088229 4.327700 35 H 5.083769 6.091956 3.317934 10.926137 6.120839 36 H 6.838398 8.881420 3.348657 7.721170 8.148297 37 H 6.794540 9.018145 4.065437 5.637415 8.006826 38 H 7.965998 10.205710 5.828334 3.488483 9.004894 39 H 6.558805 8.571572 4.881300 3.491454 7.386743 40 H 5.088628 7.132693 2.510646 5.649566 6.150112 41 H 4.084735 4.315171 4.907345 10.599174 4.391792 42 H 7.009599 5.978224 8.265138 14.817632 6.928412 43 H 6.645769 5.945484 7.426186 14.618637 6.865084 44 H 3.260347 3.971229 4.055324 10.893084 4.124790 45 H 2.520144 4.199228 2.741653 9.135581 3.756945 46 H 5.585148 6.840681 2.961232 9.583760 6.565593 47 H 6.613507 7.834650 3.474146 10.542419 7.680188 48 H 6.031481 6.810541 4.159078 11.274135 6.881832 11 12 13 14 15 11 C 0.000000 12 C 2.516718 0.000000 13 C 3.320415 1.554329 0.000000 14 C 4.742741 2.545858 1.563040 0.000000 15 C 5.808900 3.914109 2.553133 1.532989 0.000000 16 C 5.411064 2.952684 2.505941 1.501800 2.481248 17 C 7.158914 4.731654 4.782238 3.914775 4.692837 18 C 6.609703 4.329735 4.227927 3.662466 4.346819 19 C 10.259727 8.881944 8.854063 8.890811 9.230540 20 C 7.305903 5.296684 5.227214 4.916844 5.465572 21 C 8.280431 6.320332 6.463425 6.130195 6.765536 22 C 9.148927 7.396472 7.524494 7.324572 7.873750 23 C 9.149065 7.595633 7.557704 7.515931 7.905069 24 C 8.276171 6.770091 6.535300 6.570599 6.833006 25 C 7.312170 5.579770 5.286292 5.210640 5.525343 26 C 3.187355 2.502556 1.520235 2.534725 3.002267 27 C 3.547384 3.557422 2.529006 3.631922 3.689016 28 C 4.179635 4.690400 3.804151 4.784686 4.699657 29 C 4.498536 5.047442 4.346547 5.135732 5.140620 30 C 4.214019 4.366171 3.844329 4.425823 4.669140 31 C 3.565059 3.092200 2.557160 3.118634 3.627205 32 H 3.130229 4.451583 5.157971 6.591330 7.548139 33 H 1.080681 2.849632 3.519072 4.803940 5.818656 34 H 4.338291 2.656863 1.921402 2.480101 3.058384 35 H 4.871995 2.747436 2.170396 1.093195 2.158642 36 H 8.078300 5.685320 5.841151 4.953402 5.698538 37 H 8.522169 6.464823 6.754033 6.299185 7.054032 38 H 9.981086 8.251315 8.484526 8.258830 8.859881 39 H 8.530731 7.239970 6.883178 7.046484 7.166789 40 H 6.777244 5.113759 4.580078 4.582521 4.737485 41 H 3.843160 3.799825 2.721889 3.875350 3.838843 42 H 5.322890 6.092482 5.430846 6.189691 6.112355 43 H 4.882966 5.049005 4.694388 5.099464 5.382746 44 H 2.734026 1.090643 2.193175 2.815819 4.229583 45 H 3.311131 1.091189 2.181956 2.750532 4.185642 46 H 5.977978 4.208784 2.770455 2.165828 1.092319 47 H 6.773392 4.712977 3.507805 2.172991 1.093025 48 H 5.768902 4.234090 2.814934 2.171843 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432398 0.000000 18 C 2.227443 1.371496 0.000000 19 C 7.727055 6.610777 5.693581 0.000000 20 C 3.590411 2.535758 1.466896 4.226792 0.000000 21 C 4.717059 3.032658 2.500862 3.717102 1.402992 22 C 5.971965 4.410543 3.771913 2.451341 2.424024 23 C 6.314771 5.206091 4.264362 1.429230 2.797563 24 C 5.531785 4.942567 3.759906 2.451782 2.424433 25 C 4.148077 3.760164 2.481777 3.717954 1.402744 26 C 3.850550 6.217681 5.717387 10.207930 6.707942 27 C 4.869662 7.216465 6.519880 10.428639 7.314041 28 C 6.130061 8.517389 7.879152 11.761634 8.698816 29 C 6.576950 8.976566 8.525795 12.817400 9.498442 30 C 5.864035 8.199792 7.933944 12.646810 9.046242 31 C 4.512969 6.827936 6.574170 11.410126 7.713674 32 H 6.743034 7.900490 7.001404 8.755171 7.067984 33 H 5.678714 7.568065 7.152658 11.176254 7.999348 34 H 2.422563 4.142066 3.118504 7.025072 3.714116 35 H 2.120890 4.271388 4.331831 9.782225 5.694040 36 H 3.492006 1.081002 2.215035 6.611285 2.941707 37 H 4.824456 2.747386 2.727765 4.584784 2.162831 38 H 6.862948 5.078655 4.648785 2.672089 3.409159 39 H 6.174935 5.882201 4.631293 2.673354 3.409573 40 H 3.765583 4.026072 2.680681 4.594362 2.152493 41 H 4.890602 7.113924 6.241612 9.658111 6.846878 42 H 7.644902 10.048143 9.605910 13.833065 10.571284 43 H 6.508680 8.762044 8.637811 13.545701 9.826008 44 H 3.364307 5.084655 4.956028 9.801030 6.064855 45 H 2.554886 3.868284 3.482194 8.045022 4.412455 46 H 2.756409 4.800006 4.171444 8.521465 5.053276 47 H 2.703795 4.533881 4.422310 9.434146 5.598181 48 H 3.435184 5.727509 5.398295 10.192294 6.504725 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.411309 1.402858 0.000000 24 C 2.792756 2.430485 1.401943 0.000000 25 C 2.418211 2.792627 2.411168 1.386661 0.000000 26 C 7.970039 9.002585 8.953936 7.854576 6.653954 27 C 8.631831 9.526635 9.276773 8.066138 6.996725 28 C 10.018152 10.911195 10.636332 9.405159 8.362562 29 C 10.782470 11.776619 11.628717 10.451578 9.325692 30 C 10.267452 11.364708 11.380647 10.296209 9.077561 31 C 8.911307 10.034991 10.113297 9.079918 7.826567 32 H 7.823515 8.251947 7.975719 7.228385 6.744497 33 H 9.004921 9.959390 10.014853 9.121457 8.075420 34 H 5.036294 5.925741 5.772597 4.665311 3.476702 35 H 6.797484 8.063855 8.384231 7.524924 6.151568 36 H 2.940085 4.261346 5.278457 5.289202 4.289490 37 H 1.085519 2.135780 3.391169 3.878027 3.406004 38 H 2.149939 1.085136 2.159038 3.412201 3.877716 39 H 3.877965 3.412514 2.158383 1.085230 2.150720 40 H 3.399544 3.877288 3.396310 2.145405 1.084699 41 H 8.180875 8.959392 8.577732 7.315990 6.350215 42 H 11.861186 12.842962 12.665740 11.468895 10.366439 43 H 11.001575 12.151692 12.250648 11.211484 9.959334 44 H 7.010109 8.165054 8.485887 7.727085 6.498657 45 H 5.331048 6.429595 6.739167 6.041281 4.859728 46 H 6.417759 7.396650 7.258908 6.092096 4.864751 47 H 6.812639 7.961631 8.093443 7.110658 5.798996 48 H 7.819805 8.912331 8.891456 7.766899 6.490528 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409226 1.387591 0.000000 29 C 2.826891 2.431373 1.387896 0.000000 30 C 2.444889 2.789267 2.385815 1.391865 0.000000 31 C 1.396599 2.382833 2.727189 2.397492 1.386421 32 H 5.522012 5.430715 6.214605 7.003557 7.075115 33 H 3.018737 3.481441 3.849838 3.845727 3.420659 34 H 3.193003 3.611749 4.998561 5.878559 5.632630 35 H 2.760548 4.046817 5.007930 5.060434 4.100244 36 H 7.271997 8.292048 9.588618 10.018182 9.197023 37 H 8.272766 9.076424 10.449528 11.099522 10.459589 38 H 9.978016 10.545414 11.930839 12.767403 12.311182 39 H 8.081558 8.106980 9.390508 10.529640 10.516948 40 H 5.844736 6.075093 7.419015 8.428988 8.269773 41 H 2.146886 1.082978 2.149694 3.407605 3.872156 42 H 3.911336 3.408017 2.149667 1.084656 2.165620 43 H 3.413022 3.873676 3.384080 2.165716 1.084936 44 H 2.734483 3.970884 4.900258 4.951995 4.023944 45 H 3.453016 4.466088 5.684580 6.107410 5.411590 46 H 3.330403 3.686411 4.788407 5.494028 5.260546 47 H 4.010161 4.749736 5.681422 6.004899 5.436579 48 H 2.665442 3.207265 3.968150 4.286199 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.384149 0.000000 33 H 2.973080 4.161876 0.000000 34 H 4.429073 4.955113 4.911349 0.000000 35 H 2.820482 7.100436 4.726450 3.485065 0.000000 36 H 7.826832 8.703445 8.494390 5.181495 5.218411 37 H 9.079901 8.284495 9.182537 5.565061 6.814195 38 H 10.966856 8.999428 10.797079 6.947933 8.936781 39 H 9.379126 7.282364 9.399145 4.964396 8.061640 40 H 7.076820 6.401016 7.497111 2.708194 5.604161 41 H 3.371085 5.068198 4.058594 3.174358 4.530437 42 H 3.392051 7.763857 4.608052 6.933775 6.069868 43 H 2.137566 7.881212 3.954413 6.553457 4.570900 44 H 2.792064 5.162197 2.694267 3.639056 2.571655 45 H 4.094207 4.606654 3.797311 2.549755 3.052765 46 H 4.261714 7.299711 6.146544 2.623948 3.063635 47 H 4.435607 8.523418 6.748183 3.873336 2.518896 48 H 3.082570 7.767263 5.618801 3.724079 2.482645 36 37 38 39 40 36 H 0.000000 37 H 2.325530 0.000000 38 H 4.727646 2.463524 0.000000 39 H 6.303059 4.963198 4.306378 0.000000 40 H 4.755953 4.301416 4.962394 2.478646 0.000000 41 H 8.189144 8.736883 9.999201 7.254911 5.386628 42 H 11.086330 12.184067 13.838160 11.504904 9.450190 43 H 9.710636 11.110304 13.067328 11.484175 9.191855 44 H 5.971123 7.012247 8.966250 8.253463 6.074329 45 H 4.767569 5.423530 7.241846 6.626849 4.572341 46 H 5.816176 6.863775 8.428075 6.311665 3.970152 47 H 5.433777 7.013660 8.902224 7.516032 5.117284 48 H 6.732659 8.112896 9.909574 8.021046 5.636680 41 42 43 44 45 41 H 0.000000 42 H 4.293266 0.000000 43 H 4.956630 2.524194 0.000000 44 H 4.458600 5.948357 4.503346 0.000000 45 H 4.540838 7.162947 6.064444 1.773641 0.000000 46 H 3.524542 6.458411 6.095795 4.759827 4.397225 47 H 4.917637 6.928661 6.017814 4.917747 4.842508 48 H 3.562120 5.191554 4.590737 4.422798 4.743450 46 47 48 46 H 0.000000 47 H 1.776360 0.000000 48 H 1.773780 1.773640 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329694 0.0737993 0.0661585 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0224697541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9680786112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000100 -0.000017 0.000056 Rot= 1.000000 0.000001 -0.000002 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3498 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 925. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988657 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000905 -0.000010301 0.000000136 2 9 0.000004227 0.000002460 -0.000004546 3 9 0.000008247 0.000002414 -0.000003432 4 8 0.000000552 0.000000608 -0.000003778 5 7 -0.000013493 0.000018391 0.000006388 6 7 0.000009505 -0.000000884 -0.000000858 7 7 0.000001019 0.000001746 0.000003043 8 7 -0.000012906 0.000004316 -0.000012424 9 7 -0.000002850 0.000019133 -0.000006150 10 6 -0.000005253 0.000001882 0.000006100 11 6 -0.000005802 -0.000012848 0.000006455 12 6 0.000001241 -0.000016237 -0.000011607 13 6 -0.000009916 0.000012267 -0.000007093 14 6 0.000014537 -0.000002393 0.000005875 15 6 0.000003593 0.000004146 0.000008210 16 6 0.000016217 -0.000011298 -0.000000123 17 6 -0.000002247 0.000005496 -0.000003381 18 6 0.000005672 -0.000007659 0.000005149 19 6 0.000003849 -0.000031379 0.000013583 20 6 0.000002850 -0.000001378 -0.000002434 21 6 0.000000957 -0.000004989 -0.000012443 22 6 0.000005784 -0.000000976 -0.000009198 23 6 -0.000002683 0.000014013 -0.000000820 24 6 -0.000004670 0.000005419 0.000004408 25 6 -0.000007564 0.000005106 0.000005922 26 6 0.000001582 -0.000005588 -0.000000461 27 6 0.000006800 0.000000354 0.000000598 28 6 -0.000016018 0.000003966 0.000012548 29 6 0.000012590 0.000001445 -0.000005951 30 6 0.000002843 -0.000001805 0.000002024 31 6 -0.000011751 -0.000000079 0.000002941 32 1 -0.000002092 0.000005368 0.000002028 33 1 -0.000002145 0.000004775 -0.000000416 34 1 -0.000000774 -0.000004715 0.000006791 35 1 -0.000000628 0.000001227 -0.000001960 36 1 -0.000001253 -0.000001456 -0.000000953 37 1 -0.000003077 -0.000002399 0.000000712 38 1 -0.000000343 -0.000001371 0.000000046 39 1 0.000001209 0.000002096 0.000001981 40 1 0.000001463 0.000000188 -0.000001687 41 1 0.000000683 0.000003656 -0.000000052 42 1 0.000000271 0.000001420 0.000002537 43 1 -0.000000715 -0.000000524 -0.000001235 44 1 -0.000005488 0.000004787 -0.000005408 45 1 0.000002081 -0.000002222 0.000003990 46 1 0.000001537 0.000001244 -0.000000823 47 1 0.000000159 -0.000006521 -0.000002509 48 1 0.000003107 -0.000000899 -0.000001723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031379 RMS 0.000006831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024115 RMS 0.000003838 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= -3.74D-08 DEPred=-5.60D-08 R= 6.68D-01 Trust test= 6.68D-01 RLast= 1.99D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00266 0.00363 0.00815 0.00896 Eigenvalues --- 0.01061 0.01159 0.01310 0.01589 0.01635 Eigenvalues --- 0.01802 0.01884 0.02044 0.02064 0.02125 Eigenvalues --- 0.02133 0.02156 0.02164 0.02170 0.02173 Eigenvalues --- 0.02187 0.02200 0.02204 0.02216 0.02217 Eigenvalues --- 0.02228 0.02239 0.02243 0.02248 0.02326 Eigenvalues --- 0.02365 0.02448 0.02511 0.02541 0.03131 Eigenvalues --- 0.04052 0.04522 0.04851 0.05100 0.05454 Eigenvalues --- 0.05545 0.05600 0.05640 0.05970 0.06354 Eigenvalues --- 0.06832 0.08335 0.08429 0.09383 0.12450 Eigenvalues --- 0.15110 0.15733 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16026 0.16066 0.16096 0.16321 0.16692 Eigenvalues --- 0.18798 0.19318 0.20614 0.22025 0.22392 Eigenvalues --- 0.22688 0.22963 0.23275 0.23515 0.23717 Eigenvalues --- 0.24344 0.24547 0.24668 0.24976 0.24994 Eigenvalues --- 0.25023 0.25138 0.25329 0.25858 0.26020 Eigenvalues --- 0.26734 0.28101 0.29075 0.30133 0.30487 Eigenvalues --- 0.31158 0.33090 0.34089 0.34427 0.34502 Eigenvalues --- 0.34543 0.34612 0.34791 0.35005 0.35283 Eigenvalues --- 0.35360 0.35381 0.35392 0.35431 0.35446 Eigenvalues --- 0.35644 0.35888 0.35914 0.36120 0.36572 Eigenvalues --- 0.39571 0.41118 0.41583 0.41837 0.42326 Eigenvalues --- 0.43069 0.43719 0.44688 0.45376 0.46399 Eigenvalues --- 0.46556 0.46781 0.46881 0.47022 0.47336 Eigenvalues --- 0.47776 0.47868 0.48755 0.49852 0.52360 Eigenvalues --- 0.53116 0.53842 0.54220 0.56163 0.59729 Eigenvalues --- 0.64329 0.66522 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.04731921D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79587 0.20453 0.11556 -0.08825 -0.02757 RFO-DIIS coefs: -0.05472 0.03396 0.02578 -0.00517 0.00000 Iteration 1 RMS(Cart)= 0.00034879 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28070 0.00000 0.00002 -0.00001 0.00001 3.28071 R2 3.24159 -0.00000 -0.00001 0.00000 -0.00001 3.24158 R3 2.56304 -0.00000 -0.00000 -0.00000 -0.00001 2.56303 R4 2.54235 0.00001 -0.00000 0.00000 0.00000 2.54235 R5 2.65340 0.00000 0.00002 -0.00002 -0.00000 2.65340 R6 1.84819 0.00001 -0.00001 0.00002 0.00001 1.84819 R7 2.54930 0.00001 -0.00002 0.00004 0.00001 2.54932 R8 2.54230 -0.00001 0.00002 -0.00003 -0.00001 2.54230 R9 2.72428 0.00000 0.00002 -0.00002 0.00001 2.72428 R10 2.49726 -0.00000 -0.00001 0.00000 -0.00000 2.49726 R11 2.56654 -0.00000 0.00001 -0.00001 -0.00000 2.56654 R12 2.49680 0.00000 -0.00002 0.00003 0.00000 2.49680 R13 2.46400 -0.00002 0.00000 -0.00002 -0.00002 2.46398 R14 2.60043 0.00000 -0.00000 0.00000 0.00000 2.60043 R15 2.19804 -0.00001 0.00001 -0.00001 -0.00001 2.19804 R16 2.04383 0.00000 -0.00001 0.00001 0.00000 2.04383 R17 2.04219 0.00000 -0.00001 0.00001 0.00000 2.04220 R18 2.93726 -0.00001 0.00004 -0.00005 -0.00001 2.93725 R19 2.06102 0.00001 -0.00002 0.00003 0.00001 2.06103 R20 2.06205 0.00000 -0.00001 0.00002 0.00000 2.06205 R21 2.95372 -0.00001 0.00005 -0.00006 -0.00001 2.95370 R22 2.87283 -0.00000 0.00002 -0.00003 -0.00001 2.87282 R23 2.89693 -0.00001 0.00001 -0.00003 -0.00002 2.89691 R24 2.83799 -0.00001 -0.00000 -0.00001 -0.00001 2.83798 R25 2.06584 0.00000 -0.00002 0.00002 0.00001 2.06584 R26 2.06418 -0.00000 0.00000 -0.00001 -0.00000 2.06418 R27 2.06552 0.00000 -0.00001 0.00002 0.00001 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 0.00000 2.59175 R30 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R31 2.77203 -0.00001 0.00001 -0.00002 -0.00001 2.77202 R32 2.70085 0.00001 -0.00002 0.00004 0.00001 2.70087 R33 2.65127 -0.00001 0.00002 -0.00004 -0.00001 2.65126 R34 2.65080 -0.00001 0.00003 -0.00005 -0.00002 2.65079 R35 2.61888 0.00000 -0.00001 0.00001 0.00000 2.61888 R36 2.05133 0.00000 -0.00000 0.00001 0.00000 2.05134 R37 2.65102 -0.00001 0.00003 -0.00004 -0.00002 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64929 -0.00000 0.00002 -0.00002 -0.00001 2.64928 R40 2.62041 -0.00000 -0.00001 0.00001 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00001 -0.00000 2.05079 R42 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04979 R43 2.63559 -0.00000 0.00001 -0.00001 -0.00000 2.63559 R44 2.63919 0.00001 0.00000 0.00000 0.00001 2.63919 R45 2.62217 -0.00001 0.00000 -0.00001 -0.00001 2.62216 R46 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R47 2.62274 -0.00001 0.00001 -0.00002 -0.00001 2.62274 R48 2.63024 0.00000 -0.00001 0.00001 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 A1 1.56410 -0.00000 -0.00001 0.00001 -0.00000 1.56410 A2 1.85258 0.00000 0.00004 -0.00004 -0.00000 1.85258 A3 1.91563 -0.00000 0.00004 -0.00006 -0.00001 1.91561 A4 2.11031 0.00000 -0.00007 0.00005 -0.00001 2.11030 A5 2.25300 0.00000 0.00002 -0.00000 0.00001 2.25301 A6 1.78574 0.00000 -0.00008 0.00009 0.00001 1.78575 A7 1.78431 0.00000 -0.00006 0.00006 0.00000 1.78432 A8 1.96183 0.00000 -0.00003 0.00003 0.00001 1.96184 A9 2.01140 -0.00000 0.00009 -0.00010 -0.00001 2.01139 A10 2.12118 0.00000 -0.00005 0.00007 0.00002 2.12120 A11 2.15057 -0.00000 -0.00003 0.00003 -0.00001 2.15057 A12 1.92764 0.00000 0.00001 0.00000 0.00001 1.92764 A13 2.14379 0.00000 -0.00000 0.00001 0.00000 2.14379 A14 2.21174 -0.00000 -0.00000 -0.00001 -0.00001 2.21173 A15 1.94244 0.00001 0.00001 0.00003 0.00004 1.94248 A16 1.90456 -0.00000 0.00005 -0.00004 0.00001 1.90457 A17 1.86475 -0.00001 -0.00001 -0.00003 -0.00005 1.86470 A18 1.93402 -0.00000 0.00003 -0.00003 0.00000 1.93402 A19 1.91802 -0.00000 -0.00003 0.00002 -0.00001 1.91801 A20 1.89827 0.00000 -0.00004 0.00005 0.00001 1.89829 A21 1.91751 0.00000 -0.00002 0.00002 0.00000 1.91751 A22 1.93021 -0.00001 0.00000 -0.00004 -0.00004 1.93017 A23 1.87263 -0.00000 -0.00001 0.00000 -0.00001 1.87262 A24 1.91122 -0.00000 0.00001 -0.00002 -0.00001 1.91121 A25 1.90177 0.00000 0.00000 0.00002 0.00003 1.90179 A26 1.93001 0.00001 0.00001 0.00002 0.00003 1.93004 A27 1.93909 0.00000 -0.00000 0.00001 0.00000 1.93910 A28 1.91432 -0.00000 -0.00005 0.00005 -0.00000 1.91432 A29 1.89001 -0.00000 0.00006 -0.00006 -0.00000 1.89001 A30 1.91439 -0.00001 0.00004 -0.00006 -0.00002 1.91438 A31 1.90980 0.00000 -0.00002 0.00003 0.00001 1.90981 A32 1.89555 0.00000 -0.00004 0.00004 0.00001 1.89556 A33 1.92055 -0.00000 0.00002 -0.00003 -0.00000 1.92055 A34 1.92971 0.00000 -0.00002 0.00004 0.00002 1.92973 A35 1.92803 -0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A37 1.89390 0.00000 0.00001 -0.00001 -0.00000 1.89390 A38 1.89279 -0.00000 -0.00001 0.00001 -0.00000 1.89279 A39 1.98176 0.00000 0.00002 -0.00002 -0.00000 1.98176 A40 2.15424 0.00000 -0.00002 0.00000 -0.00002 2.15422 A41 2.14719 -0.00000 0.00000 0.00002 0.00002 2.14721 A42 1.92652 -0.00000 -0.00000 0.00000 0.00000 1.92652 A43 2.10887 0.00000 -0.00000 0.00000 0.00000 2.10887 A44 2.24747 0.00000 0.00000 -0.00000 -0.00000 2.24747 A45 1.99046 -0.00000 0.00002 -0.00002 -0.00000 1.99045 A46 2.08361 -0.00000 -0.00001 0.00001 -0.00000 2.08361 A47 2.20905 0.00000 -0.00001 0.00001 0.00001 2.20906 A48 2.11588 0.00000 -0.00001 0.00001 0.00000 2.11588 A49 2.08937 0.00000 -0.00001 0.00001 0.00000 2.08937 A50 2.07794 -0.00000 0.00002 -0.00002 -0.00001 2.07793 A51 2.10708 0.00000 -0.00001 0.00001 0.00000 2.10709 A52 2.09748 0.00000 0.00001 -0.00001 0.00000 2.09748 A53 2.07845 -0.00000 -0.00000 -0.00000 -0.00000 2.07844 A54 2.08896 0.00000 -0.00001 0.00002 0.00001 2.08897 A55 2.10220 -0.00000 -0.00001 0.00002 0.00000 2.10221 A56 2.09198 -0.00000 0.00003 -0.00004 -0.00001 2.09197 A57 2.09248 0.00000 -0.00001 0.00002 0.00001 2.09249 A58 2.09422 0.00000 -0.00002 0.00003 0.00001 2.09423 A59 2.09647 -0.00001 0.00003 -0.00005 -0.00002 2.09646 A60 2.08889 0.00000 -0.00002 0.00003 0.00001 2.08890 A61 2.09213 -0.00000 0.00003 -0.00004 -0.00001 2.09212 A62 2.10216 -0.00000 -0.00000 0.00001 0.00000 2.10216 A63 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10698 A64 2.08207 -0.00000 0.00001 -0.00001 -0.00000 2.08207 A65 2.09411 -0.00000 -0.00001 0.00001 0.00000 2.09411 A66 2.09967 -0.00001 -0.00000 -0.00002 -0.00002 2.09965 A67 2.13689 0.00001 0.00001 0.00000 0.00001 2.13690 A68 2.04597 -0.00000 -0.00001 0.00001 0.00000 2.04597 A69 2.09396 -0.00000 0.00001 -0.00001 -0.00000 2.09395 A70 2.08703 0.00000 0.00000 0.00000 0.00000 2.08703 A71 2.10217 -0.00000 -0.00001 0.00001 -0.00000 2.10217 A72 2.07124 -0.00000 -0.00000 0.00000 0.00000 2.07124 A73 2.07687 -0.00000 0.00001 -0.00002 -0.00001 2.07686 A74 2.13508 0.00001 -0.00001 0.00002 0.00001 2.13509 A75 2.06382 -0.00000 0.00001 -0.00002 -0.00001 2.06381 A76 2.09937 0.00000 -0.00000 0.00001 0.00001 2.09937 A77 2.12000 0.00000 -0.00001 0.00001 0.00000 2.12000 A78 2.08211 0.00000 -0.00001 0.00001 0.00001 2.08212 A79 2.11977 -0.00000 -0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 0.00001 -0.00001 -0.00000 2.08130 A81 2.08360 0.00001 0.00000 0.00001 0.00001 2.08362 A82 2.05410 -0.00000 -0.00001 0.00001 -0.00000 2.05409 A83 2.14543 -0.00000 0.00001 -0.00002 -0.00001 2.14542 A84 3.14098 0.00000 -0.00012 0.00012 0.00000 3.14098 A85 3.14307 -0.00002 -0.00018 -0.00022 -0.00040 3.14268 D1 0.00041 0.00000 -0.00000 0.00009 0.00009 0.00050 D2 3.14105 0.00000 0.00003 0.00006 0.00009 3.14115 D3 0.00773 -0.00000 -0.00000 -0.00009 -0.00009 0.00764 D4 -3.10896 -0.00000 0.00001 -0.00006 -0.00005 -3.10901 D5 1.26788 -0.00000 0.00001 -0.00010 -0.00009 1.26779 D6 -0.84394 0.00000 0.00000 -0.00005 -0.00005 -0.84399 D7 -2.95026 0.00000 -0.00000 -0.00006 -0.00006 -2.95032 D8 0.00898 0.00000 0.00003 0.00004 0.00007 0.00905 D9 3.06020 0.00000 0.00001 -0.00005 -0.00003 3.06017 D10 -0.01082 -0.00000 -0.00003 -0.00003 -0.00006 -0.01087 D11 3.13778 -0.00000 0.00004 -0.00004 -0.00001 3.13777 D12 -3.05249 0.00000 -0.00000 0.00006 0.00006 -3.05243 D13 0.09610 0.00000 0.00006 0.00005 0.00011 0.09622 D14 -1.56373 0.00000 0.00005 0.00001 0.00005 -1.56368 D15 2.57972 0.00000 -0.00002 0.00005 0.00002 2.57975 D16 0.53018 0.00000 0.00001 0.00002 0.00003 0.53021 D17 1.46823 0.00000 0.00002 -0.00010 -0.00008 1.46815 D18 -0.67151 -0.00000 -0.00005 -0.00006 -0.00011 -0.67161 D19 -2.72105 -0.00000 -0.00002 -0.00008 -0.00010 -2.72115 D20 -0.00458 -0.00000 -0.00002 -0.00004 -0.00006 -0.00465 D21 3.12926 -0.00000 0.00001 -0.00004 -0.00003 3.12923 D22 -0.00159 0.00000 0.00001 0.00003 0.00003 -0.00156 D23 -3.13528 0.00000 -0.00002 0.00002 -0.00000 -3.13529 D24 0.00733 0.00000 0.00001 0.00000 0.00002 0.00735 D25 3.14158 -0.00000 -0.00005 0.00002 -0.00003 3.14155 D26 -0.00852 -0.00000 0.00001 -0.00006 -0.00006 -0.00857 D27 3.13402 -0.00000 -0.00002 -0.00004 -0.00006 3.13396 D28 0.01485 -0.00000 -0.00001 -0.00001 -0.00002 0.01483 D29 -3.13834 0.00000 -0.00000 0.00002 0.00002 -3.13832 D30 0.93299 0.00000 -0.00024 -0.00003 -0.00027 0.93272 D31 3.05619 -0.00001 -0.00024 -0.00008 -0.00033 3.05586 D32 -1.11396 -0.00000 -0.00023 -0.00006 -0.00028 -1.11424 D33 3.05567 0.00000 -0.00016 -0.00008 -0.00024 3.05543 D34 -1.10431 -0.00000 -0.00017 -0.00013 -0.00030 -1.10461 D35 1.00872 0.00000 -0.00015 -0.00010 -0.00025 1.00847 D36 -1.12908 0.00000 -0.00021 -0.00002 -0.00023 -1.12931 D37 0.99412 -0.00000 -0.00021 -0.00007 -0.00029 0.99383 D38 3.10715 0.00000 -0.00020 -0.00004 -0.00024 3.10691 D39 -1.03628 0.00000 0.00007 -0.00008 -0.00000 -1.03629 D40 1.08317 -0.00000 0.00009 -0.00011 -0.00002 1.08314 D41 -3.13410 -0.00000 0.00006 -0.00007 -0.00002 -3.13412 D42 3.13136 0.00000 0.00009 -0.00006 0.00003 3.13139 D43 -1.03238 -0.00000 0.00011 -0.00010 0.00001 -1.03237 D44 1.03354 0.00000 0.00007 -0.00006 0.00001 1.03355 D45 1.03551 0.00000 0.00007 -0.00009 -0.00002 1.03549 D46 -3.12823 -0.00000 0.00009 -0.00013 -0.00004 -3.12826 D47 -1.06231 -0.00000 0.00005 -0.00009 -0.00003 -1.06234 D48 -0.03647 -0.00000 -0.00003 0.00001 -0.00003 -0.03649 D49 -3.13800 -0.00000 -0.00007 0.00010 0.00003 -3.13798 D50 2.03876 0.00000 -0.00006 0.00005 -0.00002 2.03874 D51 -1.06278 0.00000 -0.00010 0.00014 0.00004 -1.06274 D52 -2.14292 0.00000 -0.00004 0.00004 0.00001 -2.14291 D53 1.03873 0.00000 -0.00008 0.00014 0.00006 1.03879 D54 1.00474 -0.00000 0.00005 -0.00005 -0.00000 1.00473 D55 3.10178 -0.00000 0.00005 -0.00005 0.00000 3.10179 D56 -1.08608 -0.00000 0.00003 -0.00002 0.00001 -1.08607 D57 -1.11467 0.00000 0.00009 -0.00008 0.00001 -1.11466 D58 0.98237 0.00000 0.00009 -0.00007 0.00002 0.98239 D59 3.07770 0.00000 0.00006 -0.00004 0.00002 3.07772 D60 3.09078 -0.00000 0.00011 -0.00011 0.00000 3.09079 D61 -1.09535 -0.00000 0.00011 -0.00011 0.00001 -1.09535 D62 0.99997 0.00000 0.00009 -0.00007 0.00001 0.99998 D63 2.33846 -0.00000 0.00016 -0.00008 0.00008 2.33854 D64 -0.80417 0.00000 0.00019 -0.00011 0.00008 -0.80409 D65 -1.81050 0.00000 0.00015 -0.00008 0.00007 -1.81043 D66 1.33006 0.00000 0.00018 -0.00011 0.00007 1.33013 D67 0.27598 0.00000 0.00013 -0.00005 0.00008 0.27606 D68 -2.86665 0.00000 0.00017 -0.00008 0.00008 -2.86656 D69 -0.01423 0.00000 0.00001 0.00008 0.00009 -0.01414 D70 3.13995 0.00000 -0.00000 0.00005 0.00004 3.13999 D71 3.09994 0.00000 -0.00001 0.00005 0.00004 3.09998 D72 -0.02907 0.00000 -0.00002 0.00002 -0.00000 -0.02907 D73 2.85419 0.00000 -0.00002 0.00013 0.00011 2.85430 D74 -0.28553 0.00000 -0.00000 0.00011 0.00011 -0.28542 D75 -0.30059 0.00000 -0.00001 0.00016 0.00015 -0.30044 D76 2.84287 0.00000 0.00001 0.00014 0.00015 2.84303 D77 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D78 -0.02989 0.00000 0.00002 -0.00001 0.00001 -0.02988 D79 -0.01138 0.00000 -0.00001 0.00002 0.00001 -0.01137 D80 3.10984 0.00000 0.00001 0.00000 0.00001 3.10985 D81 -3.13547 -0.00000 -0.00001 0.00000 -0.00001 -3.13548 D82 -0.00208 -0.00000 -0.00000 -0.00001 -0.00001 -0.00209 D83 0.00795 -0.00000 0.00001 -0.00002 -0.00001 0.00794 D84 3.14134 -0.00000 0.00001 -0.00002 -0.00001 3.14133 D85 0.00691 -0.00000 0.00001 -0.00002 -0.00001 0.00690 D86 3.13828 0.00000 0.00001 -0.00002 -0.00000 3.13828 D87 -3.11454 -0.00000 -0.00001 -0.00000 -0.00001 -3.11455 D88 0.01684 0.00000 -0.00000 0.00000 -0.00000 0.01684 D89 3.13907 0.00000 0.00001 0.00000 0.00001 3.13908 D90 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D91 0.00763 0.00000 0.00000 0.00000 0.00000 0.00764 D92 -3.13034 0.00000 -0.00001 0.00000 -0.00000 -3.13034 D93 3.14075 -0.00000 -0.00001 0.00000 -0.00001 3.14074 D94 0.00262 -0.00000 -0.00000 0.00000 -0.00000 0.00262 D95 -0.00447 -0.00000 -0.00001 0.00000 -0.00001 -0.00447 D96 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D97 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00011 D98 -3.13346 0.00000 -0.00000 0.00001 0.00001 -3.13345 D99 3.13799 -0.00000 -0.00001 0.00001 0.00000 3.13799 D100 0.00465 -0.00000 -0.00001 0.00001 0.00000 0.00465 D101 -3.10286 0.00000 0.00001 0.00004 0.00005 -3.10281 D102 0.03127 0.00000 0.00001 0.00002 0.00003 0.03131 D103 0.00071 -0.00000 0.00005 -0.00005 -0.00000 0.00071 D104 3.13485 -0.00000 0.00005 -0.00007 -0.00002 3.13483 D105 -0.02885 0.00000 0.00003 -0.00003 0.00000 -0.02884 D106 3.10140 -0.00000 -0.00002 -0.00004 -0.00006 3.10135 D107 -3.13155 0.00000 -0.00000 0.00006 0.00006 -3.13149 D108 -0.00130 -0.00000 -0.00005 0.00005 -0.00000 -0.00130 D109 3.13973 -0.00000 -0.00001 0.00000 -0.00001 3.13972 D110 0.00043 0.00000 -0.00001 0.00003 0.00001 0.00044 D111 0.00566 0.00000 -0.00002 0.00002 0.00000 0.00566 D112 -3.13364 0.00000 -0.00002 0.00004 0.00003 -3.13361 D113 -3.14032 0.00000 -0.00001 0.00002 0.00001 -3.14031 D114 0.00036 0.00000 -0.00000 0.00001 0.00001 0.00037 D115 -0.00102 -0.00000 -0.00001 -0.00000 -0.00002 -0.00104 D116 3.13965 -0.00000 -0.00000 -0.00001 -0.00001 3.13964 D117 0.00045 0.00000 0.00001 0.00000 0.00001 0.00046 D118 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.14021 0.00000 -0.00001 0.00001 0.00001 -3.14020 D120 0.00054 -0.00000 -0.00001 0.00000 -0.00001 0.00053 D121 3.13115 -0.00000 -0.00002 -0.00004 -0.00006 3.13109 D122 0.00072 -0.00000 0.00003 -0.00003 -0.00000 0.00072 D123 -0.00962 -0.00000 -0.00001 -0.00003 -0.00005 -0.00966 D124 -3.14005 0.00000 0.00004 -0.00002 0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001849 0.000006 NO RMS Displacement 0.000349 0.000004 NO Predicted change in Energy=-1.387030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996008 7.979616 6.700828 2 9 0 -2.023451 10.794054 2.825058 3 9 0 2.453521 9.489924 0.045638 4 8 0 1.048693 8.394747 4.496445 5 7 0 1.085650 11.150840 5.101230 6 7 0 2.099010 10.864021 5.944287 7 7 0 2.720298 12.465221 4.470533 8 7 0 -0.528303 7.361658 6.474506 9 7 0 3.815335 4.274598 11.918152 10 6 0 3.051890 11.679179 5.527305 11 6 0 1.474578 12.097609 4.228154 12 6 0 -0.145532 10.401920 5.141277 13 6 0 -0.085873 9.166842 4.199498 14 6 0 -1.387715 8.318449 4.368342 15 6 0 -1.373687 7.096023 3.443407 16 6 0 -1.518344 7.871136 5.796009 17 6 0 -2.201492 7.295265 8.058363 18 6 0 -0.887453 7.036790 7.762563 19 6 0 3.017641 4.745997 11.215023 20 6 0 0.113122 6.454894 8.663682 21 6 0 -0.088882 6.423219 10.051686 22 6 0 0.858409 5.860791 10.892463 23 6 0 2.036404 5.324307 10.351628 24 6 0 2.254117 5.358575 8.967122 25 6 0 1.297412 5.920248 8.135214 26 6 0 0.057010 9.646562 2.764037 27 6 0 1.197563 9.329832 2.026483 28 6 0 1.341845 9.809768 0.732558 29 6 0 0.382479 10.608316 0.125777 30 6 0 -0.760779 10.930922 0.851156 31 6 0 -0.902587 10.449467 2.143541 32 1 0 4.019658 11.711415 6.009104 33 1 0 0.826000 12.483080 3.454438 34 1 0 0.860982 7.951844 5.347989 35 1 0 -2.244129 8.951408 4.121365 36 1 0 -2.739482 7.102075 8.975866 37 1 0 -0.985168 6.858233 10.482719 38 1 0 0.698907 5.841475 11.965638 39 1 0 3.167263 4.943222 8.553154 40 1 0 1.457456 5.942503 7.062617 41 1 0 1.969103 8.714767 2.472867 42 1 0 0.530258 10.966838 -0.887189 43 1 0 -1.543429 11.551689 0.427843 44 1 0 -0.972215 11.058497 4.867378 45 1 0 -0.283591 10.075569 6.173330 46 1 0 -0.492971 6.482767 3.646909 47 1 0 -2.268637 6.487705 3.597451 48 1 0 -1.344229 7.409135 2.396515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887588 0.000000 3 F 8.733267 5.428555 0.000000 4 O 4.625068 4.241259 4.794020 0.000000 5 N 5.410666 3.869724 5.494427 2.821910 0.000000 6 N 5.903504 5.170026 6.066950 3.049053 1.349040 7 N 7.600726 5.291837 5.338845 4.400419 2.190308 8 N 2.553951 5.228315 7.399401 2.732566 4.341501 9 N 9.345696 12.620582 13.038817 8.928140 10.060035 10 C 7.186167 5.817617 5.932922 3.982833 2.080092 11 C 6.561869 3.987999 5.025116 3.736916 1.345325 12 C 4.052773 3.007526 5.792439 2.422958 1.441629 13 C 4.016845 2.879429 4.879289 1.404119 2.474234 14 C 2.853403 2.985716 5.900272 2.440966 3.831070 15 C 3.744790 3.805257 5.650054 2.943383 5.023769 16 C 1.736075 4.198229 7.173768 2.924503 4.244993 17 C 1.715370 6.297674 9.523100 4.945688 5.866464 18 C 2.542087 6.307652 8.759618 4.032399 5.282162 19 C 8.185244 11.505786 12.148178 7.894899 9.062729 20 C 3.980485 7.581740 9.431837 4.690863 5.974009 21 C 4.701277 8.664347 10.769842 6.003475 6.945282 22 C 6.075834 9.885607 11.548532 6.882310 7.846950 23 C 6.760487 10.151345 11.123839 6.684785 7.900576 24 C 6.290449 9.250241 9.833650 5.536997 7.061215 25 C 4.973119 7.935986 8.917422 4.407454 6.050537 26 C 5.253375 2.376716 3.627326 2.356207 2.963684 27 C 6.423288 3.627203 2.350916 2.645233 3.575285 28 C 7.601754 4.083208 1.345356 4.031757 4.577052 29 C 7.845734 3.620652 2.355087 4.944337 5.054099 30 C 6.922797 2.347203 3.613455 4.795258 4.639051 31 C 5.590299 1.356297 4.072515 3.683140 3.632208 32 H 7.976489 6.891941 6.553681 4.702664 3.121999 33 H 6.740029 3.371691 4.819516 4.224907 2.134059 34 H 4.087459 4.771089 5.746024 0.978022 3.216355 35 H 2.857155 2.263726 6.242553 3.360541 4.109145 36 H 2.451873 7.209427 10.602739 6.007203 6.785052 37 H 4.427604 8.672282 11.299692 6.506377 7.188545 38 H 6.778072 10.746602 12.588735 7.901291 8.686715 39 H 7.115947 9.694680 9.672629 5.732212 7.401581 40 H 4.910607 7.321965 7.925550 3.572930 5.577818 41 H 6.562654 4.515303 2.593641 2.245981 3.690966 42 H 8.884596 4.509109 2.598150 5.988985 6.016933 43 H 7.363426 2.559507 4.513598 5.765319 5.377108 44 H 4.115432 2.312163 6.119254 3.364108 2.073168 45 H 3.468210 3.841127 6.736719 2.722516 2.044609 46 H 4.222815 4.648118 5.540213 2.598867 5.137898 47 H 3.519349 4.381935 6.627780 3.930608 5.937796 48 H 4.645528 3.478889 4.927394 3.332749 5.217293 6 7 8 9 10 6 N 0.000000 7 N 2.263137 0.000000 8 N 4.410266 6.373042 0.000000 9 N 9.058329 11.124407 7.617769 0.000000 10 C 1.321491 1.358154 5.688230 9.810892 0.000000 11 C 2.203808 1.321252 5.611315 11.216716 2.085856 12 C 2.428237 3.594453 3.341737 9.957841 3.464667 13 C 3.270844 4.339051 2.937702 9.936352 4.233257 14 C 4.595736 5.837973 2.467786 10.021183 5.687512 15 C 5.701915 6.829641 3.157974 10.329942 6.703259 16 C 4.697297 6.389726 1.303882 8.880533 5.954867 17 C 5.974919 7.989054 2.304902 7.760451 7.295408 18 C 5.183897 7.302136 1.376088 6.856737 6.485876 19 C 8.127407 10.254899 6.472086 1.163153 8.967737 20 C 5.547906 7.778425 2.454819 5.389958 6.765085 21 C 6.432598 8.691752 3.724241 4.831478 7.613120 22 C 7.145337 9.398207 4.867639 3.508769 8.212790 23 C 7.079337 9.276187 5.075490 2.592389 8.042991 24 C 6.282636 8.422650 4.238789 3.510127 7.240083 25 C 5.466591 7.634865 2.858119 4.833086 6.560844 26 C 3.970637 4.236753 4.396699 11.259699 4.553733 27 C 4.302968 4.257085 5.161127 11.412854 4.605835 28 C 5.370928 4.787904 6.516185 12.722962 5.422965 29 C 6.071814 5.271661 7.188650 13.818850 6.119560 30 C 5.841477 5.250892 6.664515 13.701309 6.079697 31 C 4.860772 4.754309 5.332158 12.487226 5.347891 32 H 2.100278 2.150292 6.310383 9.500781 1.081546 33 H 3.231293 2.149682 6.097861 12.163460 3.146048 34 H 3.220103 4.959593 1.883474 8.088101 4.327269 35 H 5.083699 6.092154 3.317927 10.926095 6.120885 36 H 6.837668 8.880909 3.348656 7.721225 8.147542 37 H 6.793810 9.017492 4.065456 5.637417 8.005966 38 H 7.965106 10.204735 5.828338 3.488479 9.003746 39 H 6.557683 8.570183 4.881271 3.491456 7.385268 40 H 5.087592 7.131586 2.510600 5.649577 6.148891 41 H 4.084963 4.315191 4.907245 10.598919 4.392010 42 H 7.010037 5.978848 8.265134 14.817374 6.929054 43 H 6.646158 5.946197 7.426236 14.618469 6.865692 44 H 3.260365 3.971274 4.055433 10.892903 4.124824 45 H 2.520100 4.199203 2.741515 9.135395 3.756907 46 H 5.584953 6.840556 2.961250 9.583891 6.565411 47 H 6.613329 7.834695 3.474191 10.542609 7.680088 48 H 6.031486 6.810722 4.159087 11.274219 6.881932 11 12 13 14 15 11 C 0.000000 12 C 2.516726 0.000000 13 C 3.320425 1.554324 0.000000 14 C 4.742828 2.545839 1.563032 0.000000 15 C 5.808984 3.914087 2.553122 1.532980 0.000000 16 C 5.410991 2.952652 2.505928 1.501794 2.481222 17 C 7.158666 4.731561 4.782205 3.914767 4.692843 18 C 6.609321 4.329629 4.227893 3.662465 4.346843 19 C 10.258829 8.881752 8.853997 8.890816 9.230623 20 C 7.305320 5.296533 5.227160 4.916838 5.465613 21 C 8.279894 6.320237 6.463403 6.130193 6.765556 22 C 9.148255 7.396343 7.524455 7.324569 7.873785 23 C 9.148235 7.595444 7.557635 7.515930 7.905139 24 C 8.275269 6.769840 6.535188 6.570583 6.833090 25 C 7.311381 5.579528 5.286181 5.210624 5.525421 26 C 3.187596 2.502570 1.520229 2.534740 3.002280 27 C 3.547490 3.557417 2.528986 3.631922 3.689024 28 C 4.179835 4.690387 3.804130 4.784710 4.699705 29 C 4.498908 5.047439 4.346540 5.135799 5.140719 30 C 4.214510 4.366178 3.844330 4.425908 4.669247 31 C 3.565514 3.092217 2.557167 3.118705 3.627281 32 H 3.130233 4.451596 5.157994 6.591206 7.548034 33 H 1.080683 2.849654 3.519100 4.804155 5.818860 34 H 4.337960 2.656817 1.921402 2.480070 3.058367 35 H 4.872244 2.747420 2.170389 1.093197 2.158645 36 H 8.078021 5.685211 5.841112 4.953395 5.698555 37 H 8.521795 6.464806 6.754055 6.299197 7.054035 38 H 9.980457 8.251220 8.484507 8.258831 8.859907 39 H 8.529716 7.239676 6.883035 7.046462 7.166889 40 H 6.776415 5.113465 4.579921 4.582493 4.737580 41 H 3.843072 3.799813 2.721866 3.875322 3.838818 42 H 5.323261 6.092473 5.430837 6.189765 6.112469 43 H 4.883519 5.049014 4.694396 5.099571 5.382880 44 H 2.734073 1.090650 2.193176 2.815943 4.229665 45 H 3.311120 1.091192 2.181946 2.750372 4.185509 46 H 5.977921 4.208753 2.770441 2.165816 1.092317 47 H 6.773512 4.712966 3.507805 2.172998 1.093030 48 H 5.769086 4.234070 2.814914 2.171830 1.093110 16 17 18 19 20 16 C 0.000000 17 C 2.432399 0.000000 18 C 2.227441 1.371497 0.000000 19 C 7.727054 6.610795 5.693590 0.000000 20 C 3.590400 2.535758 1.466891 4.226807 0.000000 21 C 4.717056 3.032642 2.500854 3.717111 1.402984 22 C 5.971959 4.410536 3.771907 2.451345 2.424021 23 C 6.314764 5.206102 4.264364 1.429237 2.797571 24 C 5.531761 4.942576 3.759897 2.451791 2.424427 25 C 4.148051 3.760173 2.481767 3.717967 1.402735 26 C 3.850549 6.217661 5.717358 10.207842 6.707884 27 C 4.869627 7.216413 6.519812 10.428494 7.313938 28 C 6.130049 8.517357 7.879095 11.761468 8.698716 29 C 6.576992 8.976589 8.525786 12.817263 9.498384 30 C 5.864108 8.199847 7.933969 12.646719 9.046220 31 C 4.513033 6.827976 6.574192 11.410062 7.713657 32 H 6.742597 7.899655 7.000463 8.753438 7.066741 33 H 5.678815 7.568042 7.152478 11.175528 7.998966 34 H 2.422484 4.141977 3.118416 7.025006 3.714024 35 H 2.120892 4.271368 4.331819 9.782213 5.694020 36 H 3.492008 1.081003 2.215034 6.611308 2.941709 37 H 4.824469 2.747352 2.727761 4.584789 2.162826 38 H 6.862947 5.078643 4.648780 2.672082 3.409155 39 H 6.174904 5.882214 4.631283 2.673355 3.409566 40 H 3.765542 4.026087 2.680669 4.594374 2.152484 41 H 4.890529 7.113832 6.241506 9.657942 6.846742 42 H 7.644951 10.048174 9.605904 13.832912 10.571224 43 H 6.508787 8.762136 8.637867 13.545629 9.826013 44 H 3.364503 5.084822 4.956148 9.800979 6.064902 45 H 2.554704 3.868047 3.482024 8.044945 4.412315 46 H 2.756371 4.800012 4.171470 8.521567 5.053329 47 H 2.703789 4.533916 4.422365 9.434282 5.598262 48 H 3.435159 5.727512 5.398311 10.192365 6.504754 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.411310 1.402850 0.000000 24 C 2.792739 2.430465 1.401939 0.000000 25 C 2.418192 2.792611 2.411171 1.386662 0.000000 26 C 7.970009 9.002533 8.953850 7.854449 6.653838 27 C 8.631757 9.526535 9.276634 8.065956 6.996558 28 C 10.018075 10.911086 10.636178 9.404966 8.362395 29 C 10.782435 11.776546 11.628597 10.451420 9.325566 30 C 10.267453 11.364675 11.380569 10.296094 9.077473 31 C 8.911315 10.034973 10.113240 9.079824 7.826491 32 H 7.822250 8.250484 7.974081 7.226726 6.743040 33 H 9.004588 9.958914 10.014207 9.120733 8.074817 34 H 5.036239 5.925681 5.772519 4.665189 3.476561 35 H 6.797466 8.063835 8.384212 7.524894 6.151539 36 H 2.940054 4.261333 5.278472 5.289225 4.289513 37 H 1.085520 2.135780 3.391166 3.878011 3.405989 38 H 2.149941 1.085135 2.159025 3.412179 3.877700 39 H 3.877946 3.412492 2.158373 1.085229 2.150720 40 H 3.399527 3.877274 3.396313 2.145408 1.084700 41 H 8.180769 8.959264 8.577565 7.315777 6.350014 42 H 11.861147 12.842881 12.665609 11.468729 10.366309 43 H 11.001603 12.151684 12.250593 11.211392 9.959271 44 H 7.010216 8.165107 8.485854 7.726980 6.498581 45 H 5.330968 6.429520 6.739069 6.041131 4.859553 46 H 6.417788 7.396697 7.258996 6.092205 4.864852 47 H 6.812682 7.961698 8.093564 7.110808 5.799138 48 H 7.819819 8.912358 8.891514 7.766966 6.490587 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409221 1.387587 0.000000 29 C 2.826892 2.431372 1.387892 0.000000 30 C 2.444887 2.789263 2.385808 1.391865 0.000000 31 C 1.396602 2.382837 2.727189 2.397499 1.386423 32 H 5.522377 5.431153 6.215213 7.004244 7.075746 33 H 3.018913 3.481392 3.849847 3.845964 3.421132 34 H 3.193000 3.611722 4.998531 5.878547 5.632630 35 H 2.760583 4.046848 5.007994 5.060548 4.100374 36 H 7.271973 8.291993 9.588584 10.018206 9.197078 37 H 8.272784 9.076400 10.449506 11.099542 10.459644 38 H 9.977984 10.545335 11.930750 12.767349 12.311168 39 H 8.081395 8.106756 9.390268 10.529435 10.516788 40 H 5.844578 6.074882 7.418811 8.428828 8.269652 41 H 2.146887 1.082977 2.149688 3.407600 3.872151 42 H 3.911336 3.408016 2.149667 1.084655 2.165620 43 H 3.413022 3.873673 3.384073 2.165715 1.084937 44 H 2.734393 3.970756 4.900095 4.951832 4.023807 45 H 3.453018 4.466126 5.684601 6.107403 5.411550 46 H 3.330396 3.686389 4.788416 5.494083 5.260612 47 H 4.010186 4.749754 5.681487 6.005030 5.436722 48 H 2.665450 3.207289 3.968222 4.286319 3.889926 31 32 33 34 35 31 C 0.000000 32 H 6.384636 0.000000 33 H 2.973558 4.161878 0.000000 34 H 4.429083 4.954662 4.911096 0.000000 35 H 2.820585 7.100439 4.726859 3.485033 0.000000 36 H 7.826868 8.702509 8.494353 5.181403 5.218389 37 H 9.079959 8.283410 9.182373 5.565043 6.814191 38 H 10.966856 8.997993 10.796647 6.947892 8.936765 39 H 9.378994 7.280604 9.398291 4.964254 8.061605 40 H 7.076710 6.399618 7.496456 2.707985 5.604125 41 H 3.371089 5.068495 4.058368 3.174320 4.530438 42 H 3.392056 7.764609 4.608273 6.933759 6.069991 43 H 2.137568 7.881873 3.954993 6.553466 4.571055 44 H 2.791962 5.162232 2.694331 3.639079 2.571794 45 H 4.094161 4.606616 3.797325 2.549794 3.052542 46 H 4.261760 7.299489 6.146583 2.623937 3.063633 47 H 4.435708 8.523254 6.748463 3.873319 2.518912 48 H 3.082638 7.767348 5.619076 3.724069 2.482646 36 37 38 39 40 36 H 0.000000 37 H 2.325443 0.000000 38 H 4.727617 2.463524 0.000000 39 H 6.303092 4.963181 4.306354 0.000000 40 H 4.755987 4.301403 4.962380 2.478649 0.000000 41 H 8.189050 8.736827 9.999094 7.254655 5.386375 42 H 11.086363 12.184086 13.838097 11.504687 9.450030 43 H 9.710731 11.110388 13.067338 11.484038 9.191764 44 H 5.971279 7.012448 8.966340 8.253290 6.074189 45 H 4.767313 5.423494 7.241801 6.626684 4.572124 46 H 5.816195 6.863783 8.428112 6.311795 3.970279 47 H 5.433828 7.013664 8.902273 7.516210 5.117459 48 H 6.732672 8.112898 9.909595 8.021128 5.636751 41 42 43 44 45 41 H 0.000000 42 H 4.293260 0.000000 43 H 4.956626 2.524190 0.000000 44 H 4.458487 5.948182 4.503221 0.000000 45 H 4.540908 7.162935 6.064384 1.773657 0.000000 46 H 3.524487 6.458478 6.095885 4.759886 4.397143 47 H 4.917615 6.928813 6.017997 4.917882 4.842348 48 H 3.562117 5.191692 4.590872 4.422827 4.743328 46 47 48 46 H 0.000000 47 H 1.776361 0.000000 48 H 1.773777 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329632 0.0738042 0.0661605 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0354945814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9811041573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000210 -0.000062 0.000062 Rot= 1.000000 0.000002 0.000000 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2259 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1102 582. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988658 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001314 -0.000002225 0.000001819 2 9 0.000002622 -0.000003007 -0.000002403 3 9 0.000008102 0.000001731 -0.000002768 4 8 0.000006255 0.000001466 -0.000003495 5 7 -0.000003410 0.000008508 -0.000001143 6 7 0.000001782 0.000001402 0.000007930 7 7 -0.000000921 0.000004980 0.000001823 8 7 -0.000007375 0.000002457 -0.000006957 9 7 -0.000005587 0.000003560 -0.000003883 10 6 -0.000007764 -0.000001995 -0.000001186 11 6 -0.000007250 -0.000006785 0.000004753 12 6 -0.000000165 -0.000008790 -0.000004805 13 6 -0.000004448 0.000005891 -0.000003328 14 6 0.000009302 0.000000169 0.000002500 15 6 0.000000759 0.000001331 0.000002306 16 6 0.000002752 -0.000010913 0.000000196 17 6 -0.000002401 -0.000002283 -0.000005000 18 6 0.000003682 -0.000002810 0.000004750 19 6 0.000009169 -0.000001447 0.000009033 20 6 0.000000757 -0.000000242 -0.000002699 21 6 0.000000100 -0.000003327 -0.000004372 22 6 -0.000000315 -0.000000200 -0.000004607 23 6 -0.000003334 0.000000871 -0.000001253 24 6 -0.000002710 0.000002552 0.000000728 25 6 -0.000000756 0.000003157 0.000002545 26 6 0.000001817 0.000000257 0.000001014 27 6 0.000005922 -0.000000168 0.000000103 28 6 -0.000011124 0.000004576 0.000008195 29 6 0.000008017 0.000000862 -0.000004491 30 6 0.000001855 -0.000001619 0.000002054 31 6 -0.000005843 0.000003712 0.000001417 32 1 -0.000002986 0.000004038 0.000002411 33 1 -0.000001920 0.000003029 0.000000141 34 1 0.000000349 -0.000004077 0.000005872 35 1 -0.000001209 0.000000691 -0.000001968 36 1 -0.000001792 -0.000002622 -0.000001920 37 1 -0.000001710 -0.000002866 0.000000809 38 1 -0.000001731 -0.000001236 0.000000324 39 1 0.000001694 0.000001595 0.000000626 40 1 0.000002509 -0.000000110 -0.000000395 41 1 0.000000641 0.000003092 0.000000353 42 1 0.000000586 0.000001499 0.000001734 43 1 -0.000000549 -0.000000544 -0.000000798 44 1 -0.000001995 0.000001874 -0.000002393 45 1 -0.000000727 -0.000000820 0.000002191 46 1 0.000002610 0.000000428 -0.000000719 47 1 0.000002487 -0.000003780 -0.000002484 48 1 0.000002939 -0.000001864 -0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011124 RMS 0.000003794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009619 RMS 0.000001870 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= -1.13D-08 DEPred=-1.39D-08 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.05D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00271 0.00322 0.00391 0.00766 0.00847 Eigenvalues --- 0.01016 0.01166 0.01306 0.01597 0.01637 Eigenvalues --- 0.01802 0.01885 0.02045 0.02064 0.02125 Eigenvalues --- 0.02133 0.02159 0.02168 0.02171 0.02175 Eigenvalues --- 0.02186 0.02201 0.02204 0.02214 0.02217 Eigenvalues --- 0.02228 0.02240 0.02244 0.02250 0.02349 Eigenvalues --- 0.02368 0.02452 0.02522 0.02567 0.03220 Eigenvalues --- 0.04482 0.04786 0.04860 0.05141 0.05457 Eigenvalues --- 0.05573 0.05639 0.05837 0.06055 0.06692 Eigenvalues --- 0.06816 0.08414 0.08430 0.09377 0.12539 Eigenvalues --- 0.15613 0.15739 0.15957 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16010 0.16028 0.16189 0.16366 0.16828 Eigenvalues --- 0.18837 0.19622 0.20743 0.22028 0.22321 Eigenvalues --- 0.22550 0.22918 0.23377 0.23495 0.23762 Eigenvalues --- 0.24233 0.24642 0.24876 0.24974 0.24996 Eigenvalues --- 0.25019 0.25090 0.25509 0.25862 0.26017 Eigenvalues --- 0.27025 0.28277 0.29029 0.30172 0.30450 Eigenvalues --- 0.31134 0.33087 0.34135 0.34451 0.34499 Eigenvalues --- 0.34543 0.34611 0.34770 0.34995 0.35282 Eigenvalues --- 0.35360 0.35389 0.35396 0.35431 0.35435 Eigenvalues --- 0.35649 0.35877 0.35913 0.36087 0.36581 Eigenvalues --- 0.40188 0.40956 0.41586 0.41916 0.42321 Eigenvalues --- 0.42865 0.43455 0.44958 0.45378 0.46307 Eigenvalues --- 0.46539 0.46732 0.46898 0.47022 0.47407 Eigenvalues --- 0.47741 0.47844 0.49054 0.49596 0.52354 Eigenvalues --- 0.52916 0.53770 0.54239 0.56094 0.59555 Eigenvalues --- 0.63438 0.66621 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.09928419D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83584 0.24815 -0.08398 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017747 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 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24158 -0.00000 0.00000 -0.00001 -0.00001 3.24157 R3 2.56303 -0.00000 0.00000 -0.00001 -0.00001 2.56302 R4 2.54235 0.00001 -0.00000 0.00002 0.00001 2.54237 R5 2.65340 0.00001 -0.00000 0.00002 0.00001 2.65341 R6 1.84819 0.00001 -0.00000 0.00002 0.00001 1.84821 R7 2.54932 0.00000 -0.00000 0.00001 0.00001 2.54933 R8 2.54230 -0.00001 0.00000 -0.00001 -0.00001 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00001 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49680 -0.00000 -0.00000 0.00000 0.00000 2.49681 R13 2.46398 -0.00001 0.00000 -0.00002 -0.00002 2.46396 R14 2.60043 0.00000 0.00000 0.00000 0.00000 2.60043 R15 2.19804 -0.00001 0.00000 -0.00001 -0.00001 2.19803 R16 2.04383 -0.00000 -0.00000 0.00000 -0.00000 2.04383 R17 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 R18 2.93725 -0.00001 0.00000 -0.00002 -0.00002 2.93723 R19 2.06103 0.00000 -0.00000 0.00001 0.00001 2.06104 R20 2.06205 0.00000 -0.00000 0.00001 0.00001 2.06206 R21 2.95370 -0.00000 0.00001 -0.00000 0.00000 2.95371 R22 2.87282 -0.00000 -0.00000 -0.00001 -0.00001 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00001 -0.00001 2.89690 R24 2.83798 -0.00000 -0.00000 -0.00001 -0.00001 2.83797 R25 2.06584 0.00000 -0.00000 0.00001 0.00001 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 -0.00000 0.00001 0.00001 2.06553 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R31 2.77202 -0.00000 0.00000 -0.00001 -0.00001 2.77201 R32 2.70087 0.00000 -0.00000 0.00002 0.00001 2.70088 R33 2.65126 -0.00000 0.00000 -0.00001 -0.00001 2.65125 R34 2.65079 -0.00000 0.00000 -0.00001 -0.00001 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 0.00000 -0.00000 0.00000 0.00000 2.05134 R37 2.65100 -0.00000 0.00000 -0.00001 -0.00001 2.65099 R38 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64928 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63919 0.00000 -0.00000 0.00001 0.00000 2.63920 R45 2.62216 -0.00000 0.00000 -0.00001 -0.00001 2.62215 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R47 2.62274 -0.00000 0.00000 -0.00001 -0.00001 2.62273 R48 2.63024 0.00000 -0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05023 0.00000 -0.00000 0.00000 0.00000 2.05023 A1 1.56410 0.00000 -0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00002 0.00002 1.85260 A3 1.91561 0.00000 0.00000 0.00001 0.00001 1.91562 A4 2.11030 0.00000 -0.00000 0.00001 0.00000 2.11030 A5 2.25301 -0.00001 0.00000 -0.00002 -0.00002 2.25300 A6 1.78575 -0.00000 0.00000 -0.00002 -0.00002 1.78574 A7 1.78432 -0.00000 -0.00000 -0.00001 -0.00001 1.78431 A8 1.96184 0.00000 -0.00000 0.00001 0.00001 1.96184 A9 2.01139 0.00000 -0.00000 0.00002 0.00001 2.01141 A10 2.12120 -0.00000 -0.00000 0.00000 0.00000 2.12120 A11 2.15057 -0.00000 0.00000 -0.00002 -0.00002 2.15055 A12 1.92764 0.00000 -0.00000 0.00000 0.00000 1.92765 A13 2.14379 0.00000 -0.00000 0.00001 0.00001 2.14380 A14 2.21173 -0.00000 0.00000 -0.00002 -0.00001 2.21172 A15 1.94248 0.00000 -0.00001 0.00002 0.00002 1.94249 A16 1.90457 -0.00000 0.00000 -0.00004 -0.00003 1.90453 A17 1.86470 0.00000 0.00000 -0.00001 -0.00001 1.86470 A18 1.93402 -0.00000 -0.00000 -0.00001 -0.00001 1.93401 A19 1.91801 0.00000 0.00001 0.00001 0.00002 1.91803 A20 1.89829 0.00000 -0.00000 0.00002 0.00002 1.89830 A21 1.91751 0.00000 0.00000 0.00001 0.00001 1.91753 A22 1.93017 0.00000 -0.00000 -0.00000 -0.00000 1.93017 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91121 -0.00000 0.00000 -0.00002 -0.00002 1.91119 A25 1.90179 -0.00000 -0.00001 0.00000 -0.00001 1.90179 A26 1.93004 0.00000 0.00000 0.00002 0.00002 1.93005 A27 1.93910 0.00000 -0.00000 0.00001 0.00001 1.93910 A28 1.91432 0.00000 -0.00001 0.00002 0.00001 1.91433 A29 1.89001 -0.00000 0.00000 -0.00001 -0.00001 1.89000 A30 1.91438 -0.00000 0.00001 -0.00002 -0.00001 1.91436 A31 1.90981 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A33 1.92055 -0.00000 0.00001 -0.00001 -0.00000 1.92054 A34 1.92973 0.00000 -0.00000 0.00002 0.00001 1.92974 A35 1.92803 0.00000 -0.00000 0.00001 0.00000 1.92803 A36 1.89806 -0.00000 0.00000 -0.00001 -0.00001 1.89805 A37 1.89390 -0.00000 0.00000 -0.00001 -0.00000 1.89390 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89278 A39 1.98176 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15422 0.00000 -0.00001 0.00001 0.00000 2.15422 A41 2.14721 -0.00000 0.00001 -0.00001 -0.00000 2.14721 A42 1.92652 -0.00000 0.00000 -0.00000 0.00000 1.92652 A43 2.10887 -0.00000 0.00000 -0.00001 -0.00001 2.10886 A44 2.24747 0.00000 -0.00000 0.00001 0.00001 2.24748 A45 1.99045 -0.00000 -0.00000 -0.00001 -0.00001 1.99045 A46 2.08361 -0.00000 0.00000 -0.00001 -0.00001 2.08360 A47 2.20906 0.00000 -0.00000 0.00002 0.00002 2.20907 A48 2.11588 0.00000 0.00000 0.00000 0.00001 2.11589 A49 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A50 2.07793 -0.00000 -0.00000 -0.00001 -0.00001 2.07792 A51 2.10709 0.00000 0.00000 0.00000 0.00000 2.10709 A52 2.09748 0.00000 -0.00000 0.00001 0.00001 2.09749 A53 2.07844 -0.00000 0.00000 -0.00002 -0.00002 2.07843 A54 2.08897 0.00000 -0.00000 0.00001 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D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13963 D117 0.00046 0.00000 -0.00000 0.00002 0.00001 0.00048 D118 3.14120 0.00000 -0.00000 0.00002 0.00001 3.14121 D119 -3.14020 -0.00000 -0.00000 0.00000 0.00000 -3.14020 D120 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D121 3.13109 0.00000 0.00001 -0.00002 -0.00002 3.13107 D122 0.00072 -0.00000 0.00000 -0.00001 -0.00001 0.00071 D123 -0.00966 -0.00000 0.00001 -0.00002 -0.00002 -0.00968 D124 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000959 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-3.508419D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995996 7.979786 6.700928 2 9 0 -2.023411 10.794011 2.825038 3 9 0 2.453674 9.489937 0.045777 4 8 0 1.048682 8.394666 4.496497 5 7 0 1.085622 11.150884 5.101152 6 7 0 2.099109 10.864089 5.944073 7 7 0 2.720138 12.465314 4.470223 8 7 0 -0.528356 7.361617 6.474538 9 7 0 3.815347 4.274505 11.918083 10 6 0 3.051903 11.679265 5.526937 11 6 0 1.474396 12.097657 4.228020 12 6 0 -0.145504 10.401879 5.141306 13 6 0 -0.085861 9.166803 4.199540 14 6 0 -1.387733 8.318456 4.368396 15 6 0 -1.373771 7.096036 3.443465 16 6 0 -1.518375 7.871134 5.796055 17 6 0 -2.201500 7.295395 8.058448 18 6 0 -0.887486 7.036815 7.762619 19 6 0 3.017651 4.745929 11.214977 20 6 0 0.113085 6.454884 8.663709 21 6 0 -0.089001 6.422965 10.051691 22 6 0 0.858304 5.860519 10.892440 23 6 0 2.036393 5.324254 10.351606 24 6 0 2.254180 5.358758 8.967118 25 6 0 1.297463 5.920449 8.135238 26 6 0 0.057053 9.646521 2.764086 27 6 0 1.197638 9.329807 2.026572 28 6 0 1.341961 9.809762 0.732662 29 6 0 0.382628 10.608318 0.125848 30 6 0 -0.760664 10.930900 0.851187 31 6 0 -0.902527 10.449430 2.143563 32 1 0 4.019738 11.711544 6.008596 33 1 0 0.825698 12.483124 3.454402 34 1 0 0.860953 7.951733 5.348032 35 1 0 -2.244126 8.951456 4.121432 36 1 0 -2.739480 7.102297 8.975976 37 1 0 -0.985366 6.857790 10.482750 38 1 0 0.698730 5.841015 11.965601 39 1 0 3.167396 4.943569 8.553141 40 1 0 1.457576 5.942876 7.062654 41 1 0 1.969168 8.714744 2.472972 42 1 0 0.530441 10.966856 -0.887105 43 1 0 -1.543303 11.551664 0.427845 44 1 0 -0.972233 11.058421 4.867446 45 1 0 -0.283461 10.075549 6.173384 46 1 0 -0.493089 6.482736 3.646968 47 1 0 -2.268750 6.487753 3.597502 48 1 0 -1.344293 7.409144 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887567 0.000000 3 F 8.733298 5.428554 0.000000 4 O 4.625047 4.241273 4.794010 0.000000 5 N 5.410615 3.869644 5.494281 2.822005 0.000000 6 N 5.903569 5.169958 6.066622 3.049086 1.349045 7 N 7.600671 5.291612 5.338501 4.400527 2.190306 8 N 2.553945 5.228324 7.399407 2.732560 4.341620 9 N 9.345705 12.620560 13.038655 8.928051 10.060146 10 C 7.186201 5.817452 5.932465 3.982874 2.080081 11 C 6.561748 3.987795 5.024972 3.737038 1.345318 12 C 4.052685 3.007558 5.792390 2.422966 1.441629 13 C 4.016820 2.879438 4.879282 1.404126 2.474238 14 C 2.853404 2.985702 5.900323 2.440971 3.831066 15 C 3.744823 3.805194 5.650166 2.943399 5.023777 16 C 1.736078 4.198240 7.173799 2.924503 4.245051 17 C 1.715364 6.297667 9.523106 4.945662 5.866479 18 C 2.542085 6.307658 8.759612 4.032376 5.282246 19 C 8.185257 11.505768 12.148033 7.894814 9.062839 20 C 3.980480 7.581736 9.431789 4.690815 5.974116 21 C 4.701269 8.664439 10.769857 6.003508 6.945560 22 C 6.075828 9.885677 11.548505 6.882312 7.847207 23 C 6.760491 10.151329 11.123719 6.684706 7.900687 24 C 6.290450 9.250131 9.833451 5.536823 7.061158 25 C 4.973119 7.935871 8.917256 4.407275 6.050455 26 C 5.253365 2.376716 3.627328 2.356209 2.963603 27 C 6.423296 3.627204 2.350917 2.645224 3.575180 28 C 7.601768 4.083199 1.345364 4.031744 4.576901 29 C 7.845761 3.620654 2.355084 4.944336 5.053932 30 C 6.922807 2.347202 3.613451 4.795259 4.638898 31 C 5.590289 1.356292 4.072519 3.683147 3.632094 32 H 7.976582 6.891775 6.553114 4.702691 3.121991 33 H 6.739832 3.371442 4.819564 4.225066 2.134060 34 H 4.087441 4.771122 5.746019 0.978030 3.216519 35 H 2.857140 2.263705 6.242615 3.360546 4.109082 36 H 2.451863 7.209407 10.602742 6.007173 6.785038 37 H 4.427604 8.672481 11.299805 6.506501 7.188967 38 H 6.778062 10.746726 12.588751 7.901336 8.687063 39 H 7.115947 9.694499 9.672337 5.731960 7.401403 40 H 4.910617 7.321761 7.925302 3.572622 5.577561 41 H 6.562669 4.515307 2.593635 2.245974 3.690902 42 H 8.884627 4.509107 2.598151 5.988983 6.016753 43 H 7.363436 2.559507 4.513593 5.765323 5.376957 44 H 4.115249 2.312211 6.119270 3.364118 2.073146 45 H 3.468194 3.841228 6.736647 2.722484 2.044607 46 H 4.222840 4.648069 5.540329 2.598891 5.137955 47 H 3.519419 4.381867 6.627907 3.930632 5.937809 48 H 4.645562 3.478809 4.927523 3.332758 5.217266 6 7 8 9 10 6 N 0.000000 7 N 2.263147 0.000000 8 N 4.410473 6.373203 0.000000 9 N 9.058526 11.124722 7.617755 0.000000 10 C 1.321488 1.358155 5.688434 9.811221 0.000000 11 C 2.203813 1.321253 5.611411 11.216899 2.085848 12 C 2.428242 3.594444 3.341747 9.957798 3.464655 13 C 3.270821 4.339018 2.937706 9.936293 4.233203 14 C 4.595767 5.837929 2.467773 10.021145 5.687497 15 C 5.701943 6.829603 3.157953 10.329914 6.703240 16 C 4.697433 6.389782 1.303873 8.880515 5.954975 17 C 5.975065 7.989114 2.304900 7.760478 7.295554 18 C 5.184099 7.302289 1.376089 6.856739 6.486092 19 C 8.127609 10.255200 6.472075 1.163150 8.968061 20 C 5.548135 7.778645 2.454808 5.389967 6.765364 21 C 6.433035 8.692182 3.724261 4.831483 7.613630 22 C 7.145743 9.398649 4.867645 3.508773 8.213300 23 C 7.079552 9.276471 5.075474 2.592393 8.043311 24 C 6.282637 8.422727 4.238739 3.510134 7.240167 25 C 5.466573 7.634894 2.858060 4.833092 6.560888 26 C 3.970489 4.236570 4.396698 11.259618 4.553517 27 C 4.302730 4.256859 5.161128 11.412733 4.605519 28 C 5.370631 4.787557 6.516183 12.722827 5.422546 29 C 6.071529 5.271241 7.188660 13.818739 6.119127 30 C 5.841255 5.250509 6.664521 13.701228 6.079338 31 C 4.860621 4.754034 5.332161 12.487164 5.347637 32 H 2.100276 2.150283 6.310636 9.501230 1.081546 33 H 3.231302 2.149678 6.097912 12.163607 3.146042 34 H 3.220266 4.959792 1.883464 8.088017 4.327443 35 H 5.083686 6.092025 3.317915 10.926062 6.120809 36 H 6.837796 8.880946 3.348658 7.721280 8.147676 37 H 6.794410 9.018069 4.065520 5.637410 8.006637 38 H 7.965622 10.205298 5.828356 3.488484 9.004387 39 H 6.557517 8.570117 4.881201 3.491464 7.385177 40 H 5.087350 7.131407 2.510505 5.649578 6.148696 41 H 4.084741 4.315061 4.907251 10.598784 4.391742 42 H 7.009727 5.978388 8.265144 14.817254 6.928581 43 H 6.645953 5.945798 7.426245 14.618404 6.865343 44 H 3.260372 3.971239 4.055384 10.892838 4.124808 45 H 2.520123 4.199208 2.741550 9.135311 3.756920 46 H 5.585019 6.840601 2.961221 9.583853 6.565452 47 H 6.613388 7.834660 3.474183 10.542617 7.680095 48 H 6.031454 6.810616 4.159066 11.274176 6.881835 11 12 13 14 15 11 C 0.000000 12 C 2.516711 0.000000 13 C 3.320409 1.554315 0.000000 14 C 4.742768 2.545815 1.563034 0.000000 15 C 5.808941 3.914065 2.553123 1.532972 0.000000 16 C 5.410999 2.952650 2.505936 1.501790 2.481203 17 C 7.158639 4.731498 4.782182 3.914760 4.692861 18 C 6.609387 4.329604 4.227882 3.662458 4.346846 19 C 10.259001 8.881711 8.853942 8.890783 9.230601 20 C 7.305436 5.296504 5.227131 4.916815 5.465599 21 C 8.280186 6.320350 6.463462 6.130206 6.765524 22 C 9.148549 7.396426 7.524485 7.324567 7.873747 23 C 9.148394 7.595404 7.557583 7.515895 7.905115 24 C 8.275256 6.769667 6.535045 6.570509 6.833075 25 C 7.311331 5.579337 5.286032 5.210549 5.525417 26 C 3.187481 2.502554 1.520224 2.534754 3.002297 27 C 3.547388 3.557379 2.528978 3.631958 3.689101 28 C 4.179657 4.690341 3.804117 4.784745 4.699783 29 C 4.498656 5.047412 4.346540 5.135841 5.140783 30 C 4.214240 4.366167 3.844329 4.425929 4.669260 31 C 3.565302 3.092218 2.557169 3.118711 3.627267 32 H 3.130223 4.451591 5.157939 6.591210 7.548030 33 H 1.080685 2.849643 3.519113 4.804074 5.818806 34 H 4.338136 2.656861 1.921429 2.480073 3.058363 35 H 4.872098 2.747377 2.170387 1.093201 2.158643 36 H 8.077961 5.685125 5.841081 4.953388 5.698586 37 H 8.522222 6.465056 6.754212 6.299266 7.054016 38 H 9.980850 8.251376 8.484584 8.258847 8.859861 39 H 8.529589 7.239410 6.882822 7.046357 7.166875 40 H 6.776190 5.113135 4.579665 4.582378 4.737598 41 H 3.843058 3.799773 2.721863 3.875366 3.838921 42 H 5.322994 6.092442 5.430835 6.189807 6.112537 43 H 4.883231 5.049016 4.694398 5.099586 5.382873 44 H 2.734020 1.090655 2.193165 2.815866 4.229592 45 H 3.311106 1.091195 2.181954 2.750413 4.185538 46 H 5.977955 4.208746 2.770449 2.165806 1.092315 47 H 6.773457 4.712949 3.507815 2.173003 1.093034 48 H 5.769000 4.234044 2.814909 2.171826 1.093111 16 17 18 19 20 16 C 0.000000 17 C 2.432397 0.000000 18 C 2.227438 1.371500 0.000000 19 C 7.727040 6.610824 5.693596 0.000000 20 C 3.590385 2.535766 1.466885 4.226819 0.000000 21 C 4.717069 3.032624 2.500848 3.717118 1.402980 22 C 5.971960 4.410531 3.771900 2.451351 2.424017 23 C 6.314745 5.206122 4.264362 1.429244 2.797576 24 C 5.531712 4.942604 3.759888 2.451799 2.424424 25 C 4.147999 3.760202 2.481758 3.717975 1.402730 26 C 3.850560 6.217646 5.717347 10.207767 6.707850 27 C 4.869647 7.216405 6.519800 10.428383 7.313893 28 C 6.130069 8.517352 7.879083 11.761346 8.698669 29 C 6.577024 8.976598 8.525790 12.817166 9.498355 30 C 5.864130 8.199849 7.933970 12.646647 9.046196 31 C 4.513045 6.827967 6.574189 11.410008 7.713636 32 H 6.742746 7.899878 7.000752 8.753878 7.067110 33 H 5.678774 7.567939 7.152483 11.175660 7.999024 34 H 2.422483 4.141951 3.118388 7.024925 3.713971 35 H 2.120890 4.271352 4.331808 9.782184 5.693997 36 H 3.492006 1.081003 2.215041 6.611366 2.941732 37 H 4.824528 2.747311 2.727772 4.584786 2.162831 38 H 6.862961 5.078622 4.648771 2.672086 3.409150 39 H 6.174836 5.882248 4.631271 2.673361 3.409561 40 H 3.765466 4.026134 2.680666 4.594377 2.152483 41 H 4.890553 7.113829 6.241496 9.657819 6.846695 42 H 7.644984 10.048186 9.605908 13.832807 10.571194 43 H 6.508809 8.762142 8.637873 13.545573 9.825998 44 H 3.364430 5.084679 4.956060 9.800913 6.064824 45 H 2.554767 3.868022 3.482013 8.044865 4.412277 46 H 2.756344 4.800025 4.171467 8.521535 5.053307 47 H 2.703783 4.533966 4.422393 9.434295 5.598274 48 H 3.435146 5.727529 5.398312 10.192329 6.504735 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.411309 1.402845 0.000000 24 C 2.792728 2.430451 1.401937 0.000000 25 C 2.418180 2.792599 2.411172 1.386661 0.000000 26 C 7.970059 9.002553 8.953783 7.854291 6.653684 27 C 8.631785 9.526527 9.276538 8.065773 6.996392 28 C 10.018101 10.911073 10.636075 9.404778 8.362229 29 C 10.782485 11.776560 11.628516 10.451251 9.325416 30 C 10.267516 11.364708 11.380508 10.295941 9.077330 31 C 8.911382 10.035012 10.113191 9.079683 7.826353 32 H 7.822878 8.251127 7.974514 7.226890 6.743157 33 H 9.004801 9.959135 10.014321 9.120702 8.074745 34 H 5.036264 5.925677 5.772439 4.665017 3.476374 35 H 6.797485 8.063839 8.384181 7.524819 6.151463 36 H 2.940016 4.261325 5.278518 5.289295 4.289582 37 H 1.085521 2.135771 3.391159 3.878001 3.405984 38 H 2.149938 1.085136 2.159019 3.412168 3.877688 39 H 3.877935 3.412480 2.158370 1.085229 2.150717 40 H 3.399519 3.877263 3.396310 2.145403 1.084701 41 H 8.180788 8.959244 8.577459 7.315587 6.349845 42 H 11.861194 12.842891 12.665523 11.468555 10.366158 43 H 11.001680 12.151732 12.250546 11.211251 9.959139 44 H 7.010275 8.165146 8.485783 7.726786 6.498365 45 H 5.331084 6.429588 6.738996 6.040918 4.859326 46 H 6.417736 7.396640 7.258962 6.092193 4.864855 47 H 6.812640 7.961659 8.093572 7.110858 5.799204 48 H 7.819794 8.912320 8.891478 7.766929 6.490562 26 27 28 29 30 26 C 0.000000 27 C 1.394694 0.000000 28 C 2.409215 1.387583 0.000000 29 C 2.826898 2.431375 1.387889 0.000000 30 C 2.444887 2.789261 2.385798 1.391866 0.000000 31 C 1.396604 2.382842 2.727185 2.397508 1.386425 32 H 5.522141 5.430786 6.214720 7.003742 7.075346 33 H 3.018886 3.481444 3.849839 3.845839 3.420917 34 H 3.193014 3.611723 4.998527 5.878558 5.632645 35 H 2.760603 4.046891 5.008040 5.060605 4.100410 36 H 7.271950 8.291980 9.588574 10.018209 9.197071 37 H 8.272934 9.076526 10.449631 11.099697 10.459814 38 H 9.978051 10.545373 11.930784 12.767414 12.311253 39 H 8.081160 8.106487 9.389991 10.529178 10.516553 40 H 5.844326 6.074619 7.418556 8.428591 8.269420 41 H 2.146891 1.082975 2.149681 3.407598 3.872147 42 H 3.911339 3.408019 2.149670 1.084653 2.165618 43 H 3.413023 3.873672 3.384063 2.165713 1.084937 44 H 2.734413 3.970770 4.900110 4.951867 4.023849 45 H 3.453017 4.466076 5.684548 6.107389 5.411574 46 H 3.330416 3.686469 4.788495 5.494142 5.260622 47 H 4.010207 4.749836 5.681574 6.005102 5.436739 48 H 2.665463 3.207376 3.968314 4.286392 3.889936 31 32 33 34 35 31 C 0.000000 32 H 6.384364 0.000000 33 H 2.973377 4.161867 0.000000 34 H 4.429105 4.954841 4.911272 0.000000 35 H 2.820599 7.100385 4.726672 3.485041 0.000000 36 H 7.826849 8.702732 8.494209 5.181375 5.218368 37 H 9.080131 8.284205 9.182702 5.565154 6.814270 38 H 10.966947 8.998784 10.796955 6.947925 8.936790 39 H 9.378777 7.280569 9.398169 4.964016 8.061499 40 H 7.076480 6.399472 7.496239 2.707655 5.604011 41 H 3.371094 5.068164 4.058500 3.174318 4.530485 42 H 3.392061 7.764049 4.608137 6.933768 6.070050 43 H 2.137569 7.881483 3.954722 6.553486 4.571085 44 H 2.792001 5.162225 2.694258 3.639100 2.571682 45 H 4.094201 4.606643 3.797304 2.549801 3.052588 46 H 4.261751 7.299543 6.146620 2.623928 3.063629 47 H 4.435695 8.523289 6.748375 3.873323 2.518917 48 H 3.082614 7.767252 5.618998 3.724061 2.482654 36 37 38 39 40 36 H 0.000000 37 H 2.325309 0.000000 38 H 4.727576 2.463506 0.000000 39 H 6.303180 4.963171 4.306344 0.000000 40 H 4.756085 4.301405 4.962369 2.478638 0.000000 41 H 8.189042 8.736938 9.999116 7.254375 5.386108 42 H 11.086369 12.184240 13.838158 11.504424 9.449795 43 H 9.710729 11.110573 13.067441 11.483816 9.191543 44 H 5.971106 7.012640 8.966451 8.253017 6.073855 45 H 4.767262 5.423770 7.241944 6.626377 4.571761 46 H 5.816224 6.863739 8.428042 6.311792 3.970322 47 H 5.433897 7.013604 8.902207 7.516285 5.117585 48 H 6.732702 8.112897 9.909556 8.021082 5.636732 41 42 43 44 45 41 H 0.000000 42 H 4.293258 0.000000 43 H 4.956623 2.524185 0.000000 44 H 4.458494 5.948215 4.503272 0.000000 45 H 4.540834 7.162916 6.064431 1.773674 0.000000 46 H 3.524604 6.458542 6.095878 4.759836 4.397161 47 H 4.917723 6.928891 6.017989 4.917797 4.842398 48 H 3.562226 5.191770 4.590856 4.422768 4.743352 46 47 48 46 H 0.000000 47 H 1.776357 0.000000 48 H 1.773774 1.773645 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329654 0.0738045 0.0661605 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0442567988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9898656243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000124 -0.000016 0.000049 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2580 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1150. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001036 -0.000004045 -0.000001677 2 9 0.000000062 -0.000002202 -0.000000544 3 9 0.000004211 0.000002201 0.000000249 4 8 0.000004180 0.000001295 -0.000000239 5 7 -0.000005006 0.000000674 0.000001307 6 7 -0.000000050 0.000001518 0.000000721 7 7 -0.000001657 0.000000255 0.000002021 8 7 -0.000001855 -0.000001842 -0.000001863 9 7 -0.000000452 0.000001472 0.000000335 10 6 -0.000001308 0.000004876 0.000003370 11 6 -0.000005531 0.000000171 0.000002063 12 6 -0.000001209 -0.000000271 -0.000001590 13 6 -0.000002743 -0.000001714 0.000003030 14 6 0.000004638 0.000001949 -0.000000854 15 6 -0.000000616 -0.000001664 -0.000002203 16 6 -0.000000785 0.000000242 0.000000280 17 6 0.000000773 -0.000001418 -0.000002600 18 6 0.000000243 -0.000003654 0.000001908 19 6 -0.000000193 0.000002008 0.000001584 20 6 -0.000000823 0.000000162 -0.000002591 21 6 -0.000000772 -0.000002939 0.000000892 22 6 -0.000002811 0.000000647 -0.000000527 23 6 0.000001905 -0.000000875 0.000000158 24 6 -0.000000253 0.000001287 -0.000000032 25 6 0.000003043 0.000000654 -0.000000328 26 6 0.000001196 -0.000000394 -0.000001524 27 6 0.000002330 0.000000367 0.000001033 28 6 -0.000001871 0.000004134 0.000001959 29 6 0.000002981 0.000000481 -0.000001211 30 6 0.000000560 -0.000000668 0.000001825 31 6 -0.000000457 0.000001519 -0.000001481 32 1 -0.000002789 0.000003091 0.000002979 33 1 -0.000001478 0.000001569 0.000001114 34 1 -0.000001415 0.000001633 -0.000000837 35 1 0.000000432 -0.000001407 -0.000001751 36 1 -0.000001491 -0.000002847 -0.000002537 37 1 -0.000000900 -0.000002882 -0.000000299 38 1 -0.000001752 -0.000001069 0.000000061 39 1 0.000001900 0.000001700 0.000000443 40 1 0.000002151 -0.000000305 0.000001043 41 1 0.000001205 0.000002460 0.000001233 42 1 0.000001375 0.000001552 0.000000946 43 1 -0.000000180 -0.000000528 -0.000000192 44 1 -0.000002160 -0.000001280 -0.000000481 45 1 -0.000002567 -0.000001639 -0.000000367 46 1 0.000004092 -0.000000535 -0.000000657 47 1 0.000003993 -0.000001745 -0.000002166 48 1 0.000002888 -0.000002002 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005531 RMS 0.000001954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004166 RMS 0.000000897 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= -4.01D-09 DEPred=-3.51D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.47D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00323 0.00375 0.00610 0.00821 Eigenvalues --- 0.00990 0.01161 0.01382 0.01590 0.01638 Eigenvalues --- 0.01803 0.01886 0.02047 0.02065 0.02124 Eigenvalues --- 0.02132 0.02155 0.02169 0.02171 0.02177 Eigenvalues --- 0.02190 0.02201 0.02203 0.02216 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02264 0.02346 Eigenvalues --- 0.02400 0.02476 0.02542 0.02622 0.03238 Eigenvalues --- 0.04499 0.04833 0.04875 0.05153 0.05488 Eigenvalues --- 0.05576 0.05642 0.05806 0.06052 0.06660 Eigenvalues --- 0.06799 0.08414 0.08438 0.09514 0.12520 Eigenvalues --- 0.15161 0.15685 0.15891 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16019 0.16040 0.16172 0.16549 0.16851 Eigenvalues --- 0.18834 0.19443 0.20893 0.22031 0.22175 Eigenvalues --- 0.22459 0.22968 0.23332 0.23490 0.23844 Eigenvalues --- 0.24078 0.24634 0.24860 0.24963 0.24996 Eigenvalues --- 0.25016 0.25189 0.25684 0.25878 0.26009 Eigenvalues --- 0.27444 0.28113 0.29494 0.30177 0.30495 Eigenvalues --- 0.31313 0.33253 0.34417 0.34455 0.34526 Eigenvalues --- 0.34614 0.34735 0.34815 0.35055 0.35295 Eigenvalues --- 0.35360 0.35388 0.35418 0.35426 0.35479 Eigenvalues --- 0.35643 0.35895 0.35917 0.36506 0.36631 Eigenvalues --- 0.40362 0.41081 0.41657 0.41854 0.42320 Eigenvalues --- 0.43028 0.43962 0.45249 0.45409 0.46499 Eigenvalues --- 0.46663 0.46778 0.46982 0.47308 0.47494 Eigenvalues --- 0.47795 0.47835 0.49386 0.50756 0.52394 Eigenvalues --- 0.52742 0.53768 0.54214 0.55982 0.59610 Eigenvalues --- 0.64289 0.67111 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.30461485D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58488 -0.58488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015304 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 3.28071 -0.00000 0.00000 -0.00000 0.00000 3.28071 R2 3.24157 0.00000 -0.00001 0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 -0.00001 0.00000 -0.00001 2.56301 R4 2.54237 0.00000 0.00001 0.00000 0.00001 2.54238 R5 2.65341 -0.00000 0.00001 -0.00000 0.00000 2.65342 R6 1.84821 -0.00000 0.00001 -0.00001 0.00000 1.84821 R7 2.54933 0.00000 0.00001 0.00000 0.00001 2.54933 R8 2.54228 -0.00000 -0.00001 0.00000 -0.00001 2.54228 R9 2.72428 0.00000 -0.00000 0.00000 0.00000 2.72429 R10 2.49725 0.00000 -0.00000 0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 -0.00001 0.00001 -0.00001 2.46396 R14 2.60043 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 0.00000 -0.00000 2.19803 R16 2.04383 0.00000 -0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 0.00000 2.04220 R18 2.93723 -0.00000 -0.00001 -0.00000 -0.00001 2.93721 R19 2.06104 0.00000 0.00001 -0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R21 2.95371 -0.00000 0.00000 -0.00001 -0.00001 2.95370 R22 2.87281 0.00000 -0.00000 0.00000 -0.00000 2.87281 R23 2.89690 0.00000 -0.00001 0.00001 0.00000 2.89690 R24 2.83797 0.00000 -0.00000 0.00001 0.00000 2.83797 R25 2.06585 0.00000 0.00000 -0.00000 0.00000 2.06585 R26 2.06418 0.00000 -0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 -0.00001 0.00001 0.00000 2.77201 R32 2.70088 -0.00000 0.00001 -0.00001 0.00000 2.70088 R33 2.65125 0.00000 -0.00001 0.00001 0.00000 2.65125 R34 2.65078 0.00000 -0.00001 0.00001 0.00000 2.65078 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R37 2.65099 0.00000 -0.00001 0.00000 -0.00000 2.65099 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64928 0.00000 -0.00000 0.00000 -0.00000 2.64928 R40 2.62041 -0.00000 -0.00000 0.00000 -0.00000 2.62041 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63559 -0.00000 0.00000 -0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 0.00000 2.63920 R45 2.62215 0.00000 -0.00000 0.00000 -0.00000 2.62215 R46 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 -0.00000 0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 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1.93401 -0.00000 -0.00001 -0.00000 -0.00001 1.93400 A19 1.91803 -0.00000 0.00001 -0.00001 -0.00000 1.91803 A20 1.89830 0.00000 0.00001 -0.00001 0.00000 1.89831 A21 1.91753 -0.00000 0.00001 -0.00000 0.00000 1.91753 A22 1.93017 0.00000 -0.00000 0.00000 0.00000 1.93017 A23 1.87262 -0.00000 -0.00000 0.00001 0.00001 1.87263 A24 1.91119 -0.00000 -0.00001 -0.00001 -0.00002 1.91118 A25 1.90179 0.00000 -0.00000 0.00000 0.00000 1.90179 A26 1.93005 -0.00000 0.00001 -0.00001 0.00000 1.93006 A27 1.93910 0.00000 0.00000 0.00000 0.00001 1.93911 A28 1.91433 0.00000 0.00001 -0.00000 0.00000 1.91434 A29 1.89000 -0.00000 -0.00000 -0.00000 -0.00001 1.88999 A30 1.91436 -0.00000 -0.00001 -0.00000 -0.00001 1.91436 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A33 1.92054 -0.00000 -0.00000 -0.00000 -0.00001 1.92054 A34 1.92974 0.00000 0.00001 -0.00000 0.00001 1.92974 A35 1.92803 0.00000 0.00000 0.00001 0.00001 1.92804 A36 1.89805 0.00000 -0.00000 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2.10220 -0.00000 -0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A58 2.09423 0.00000 0.00000 -0.00000 0.00000 2.09424 A59 2.09645 -0.00000 -0.00001 0.00000 -0.00001 2.09644 A60 2.08890 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A62 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10216 A63 2.10698 0.00000 0.00000 0.00000 0.00000 2.10698 A64 2.08207 0.00000 0.00000 0.00001 0.00001 2.08208 A65 2.09410 -0.00000 -0.00000 -0.00001 -0.00001 2.09409 A66 2.09964 0.00000 -0.00000 0.00001 0.00000 2.09964 A67 2.13691 -0.00000 0.00000 -0.00001 -0.00001 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00001 2.09394 A70 2.08704 0.00000 0.00000 -0.00000 0.00000 2.08704 A71 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A72 2.07123 -0.00000 -0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 -0.00000 -0.00001 0.00000 -0.00000 2.07684 A74 2.13510 0.00000 0.00001 0.00000 0.00001 2.13511 A75 2.06380 -0.00000 -0.00001 -0.00000 -0.00001 2.06379 A76 2.09939 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12000 0.00000 -0.00000 0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 -0.00000 0.00000 2.08213 A79 2.11976 0.00000 -0.00000 0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08130 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 -0.00000 0.00000 -0.00000 2.14541 A84 3.14098 0.00000 -0.00000 0.00001 0.00001 3.14099 A85 3.14270 0.00000 0.00001 -0.00002 -0.00000 3.14269 D1 0.00046 0.00000 -0.00002 0.00002 0.00000 0.00047 D2 3.14120 -0.00000 0.00003 -0.00007 -0.00004 3.14116 D3 0.00767 -0.00000 0.00002 -0.00003 -0.00001 0.00766 D4 -3.10903 -0.00000 -0.00001 -0.00001 -0.00001 -3.10904 D5 1.26782 -0.00000 0.00002 0.00003 0.00004 1.26786 D6 -0.84394 0.00000 0.00003 0.00003 0.00006 -0.84387 D7 -2.95029 0.00000 0.00002 0.00003 0.00005 -2.95024 D8 0.00904 0.00000 -0.00001 0.00002 0.00002 0.00906 D9 3.06009 -0.00000 -0.00005 0.00002 -0.00003 3.06006 D10 -0.01088 0.00000 -0.00000 0.00001 0.00001 -0.01088 D11 3.13779 -0.00000 0.00001 -0.00001 -0.00000 3.13779 D12 -3.05236 0.00000 0.00004 0.00001 0.00006 -3.05231 D13 0.09631 0.00000 0.00006 -0.00001 0.00005 0.09636 D14 -1.56361 0.00000 0.00004 0.00004 0.00008 -1.56353 D15 2.57984 0.00000 0.00005 0.00003 0.00009 2.57993 D16 0.53031 -0.00000 0.00006 0.00003 0.00008 0.53039 D17 1.46813 -0.00000 -0.00001 0.00003 0.00002 1.46815 D18 -0.67161 0.00000 0.00000 0.00003 0.00003 -0.67157 D19 -2.72114 -0.00000 0.00001 0.00002 0.00003 -2.72111 D20 -0.00462 -0.00000 0.00002 -0.00005 -0.00004 -0.00466 D21 3.12921 0.00000 -0.00001 0.00001 0.00000 3.12921 D22 -0.00159 0.00000 -0.00002 0.00006 0.00004 -0.00154 D23 -3.13527 0.00000 0.00001 -0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00001 -0.00004 -0.00003 0.00734 D25 3.14154 -0.00000 -0.00000 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0.00000 -1.03239 D44 1.03353 0.00000 -0.00001 0.00002 0.00000 1.03353 D45 1.03548 0.00000 -0.00001 0.00002 0.00001 1.03550 D46 -3.12828 -0.00000 -0.00001 0.00002 0.00001 -3.12826 D47 -1.06236 0.00000 -0.00001 0.00002 0.00001 -1.06235 D48 -0.03655 0.00000 -0.00003 0.00003 -0.00000 -0.03655 D49 -3.13801 0.00000 -0.00002 0.00003 0.00001 -3.13800 D50 2.03870 0.00000 -0.00003 0.00003 0.00000 2.03870 D51 -1.06276 0.00000 -0.00001 0.00003 0.00002 -1.06274 D52 -2.14298 -0.00000 -0.00004 0.00002 -0.00001 -2.14299 D53 1.03875 -0.00000 -0.00002 0.00002 0.00000 1.03876 D54 1.00475 0.00000 0.00001 -0.00003 -0.00002 1.00474 D55 3.10180 0.00000 0.00001 -0.00003 -0.00002 3.10178 D56 -1.08605 0.00000 0.00001 -0.00003 -0.00001 -1.08606 D57 -1.11466 -0.00000 0.00000 -0.00002 -0.00002 -1.11467 D58 0.98240 -0.00000 0.00000 -0.00003 -0.00003 0.98237 D59 3.07773 -0.00000 0.00001 -0.00002 -0.00002 3.07771 D60 3.09080 -0.00000 0.00001 -0.00003 -0.00002 3.09078 D61 -1.09533 -0.00000 0.00001 -0.00003 -0.00003 -1.09536 D62 1.00000 0.00000 0.00001 -0.00003 -0.00002 0.99998 D63 2.33844 0.00000 -0.00006 -0.00002 -0.00007 2.33837 D64 -0.80408 -0.00000 0.00000 -0.00012 -0.00011 -0.80420 D65 -1.81051 0.00000 -0.00005 -0.00002 -0.00007 -1.81058 D66 1.33014 -0.00000 0.00001 -0.00012 -0.00011 1.33003 D67 0.27597 0.00000 -0.00005 -0.00001 -0.00007 0.27591 D68 -2.86656 -0.00000 0.00000 -0.00011 -0.00011 -2.86666 D69 -0.01416 0.00000 -0.00001 0.00002 0.00001 -0.01415 D70 3.13997 0.00000 -0.00001 0.00002 0.00000 3.13998 D71 3.10001 0.00000 0.00001 0.00000 0.00002 3.10003 D72 -0.02904 0.00000 0.00001 -0.00000 0.00001 -0.02903 D73 2.85458 0.00000 0.00016 0.00008 0.00024 2.85482 D74 -0.28514 0.00000 0.00016 0.00007 0.00024 -0.28490 D75 -0.30016 0.00000 0.00016 0.00009 0.00025 -0.29991 D76 2.84331 0.00000 0.00016 0.00008 0.00024 2.84355 D77 3.13210 0.00000 0.00001 0.00000 0.00001 3.13211 D78 -0.02985 0.00000 0.00002 0.00000 0.00002 -0.02984 D79 -0.01136 0.00000 0.00001 0.00001 0.00002 -0.01134 D80 3.10988 0.00000 0.00001 0.00001 0.00002 3.10990 D81 -3.13549 0.00000 -0.00001 0.00000 -0.00001 -3.13550 D82 -0.00211 -0.00000 -0.00001 -0.00001 -0.00001 -0.00212 D83 0.00793 -0.00000 -0.00001 -0.00001 -0.00001 0.00792 D84 3.14132 -0.00000 -0.00001 -0.00001 -0.00002 3.14130 D85 0.00689 -0.00000 -0.00000 -0.00001 -0.00001 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D87 -3.11456 -0.00000 -0.00001 -0.00001 -0.00002 -3.11458 D88 0.01683 -0.00000 -0.00001 -0.00000 -0.00001 0.01682 D89 3.13907 0.00000 -0.00000 0.00001 0.00000 3.13908 D90 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 -0.00001 0.00000 -0.00001 0.00762 D92 -3.13035 -0.00000 -0.00001 -0.00001 -0.00001 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 0.00000 0.00262 D95 -0.00447 0.00000 0.00000 0.00000 0.00001 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00001 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D98 -3.13344 0.00000 0.00000 0.00001 0.00001 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 0.00000 3.13799 D100 0.00466 0.00000 0.00000 0.00001 0.00001 0.00466 D101 -3.10279 -0.00000 0.00001 -0.00000 0.00001 -3.10278 D102 0.03133 -0.00000 0.00001 -0.00000 0.00001 0.03134 D103 0.00071 -0.00000 -0.00000 -0.00001 -0.00001 0.00070 D104 3.13483 -0.00000 -0.00000 -0.00000 -0.00001 3.13482 D105 -0.02886 -0.00000 -0.00001 -0.00000 -0.00001 -0.02887 D106 3.10133 0.00000 -0.00001 0.00001 -0.00001 3.10132 D107 -3.13148 -0.00000 0.00001 -0.00000 0.00000 -3.13148 D108 -0.00130 0.00000 0.00000 0.00001 0.00001 -0.00129 D109 3.13971 0.00000 -0.00000 0.00001 0.00001 3.13972 D110 0.00045 -0.00000 0.00001 -0.00001 0.00000 0.00045 D111 0.00566 0.00000 -0.00000 0.00001 0.00001 0.00566 D112 -3.13360 -0.00000 0.00001 -0.00001 -0.00000 -3.13361 D113 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D114 0.00038 -0.00000 0.00001 -0.00001 -0.00000 0.00038 D115 -0.00106 0.00000 -0.00001 0.00001 0.00000 -0.00105 D116 3.13963 0.00000 -0.00000 0.00001 0.00000 3.13964 D117 0.00048 -0.00000 0.00001 -0.00001 -0.00000 0.00048 D118 3.14121 -0.00000 0.00001 -0.00001 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D121 3.13107 0.00000 -0.00001 0.00001 -0.00000 3.13107 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00001 0.00070 D123 -0.00968 0.00000 -0.00001 0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000950 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-1.248966D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980015 6.701028 2 9 0 -2.023396 10.793976 2.825002 3 9 0 2.453695 9.489872 0.045767 4 8 0 1.048719 8.394726 4.496545 5 7 0 1.085595 11.150991 5.101086 6 7 0 2.099132 10.864213 5.943960 7 7 0 2.720070 12.465428 4.470061 8 7 0 -0.528349 7.361647 6.474589 9 7 0 3.815278 4.274238 11.918040 10 6 0 3.051887 11.679412 5.526783 11 6 0 1.474315 12.097759 4.227931 12 6 0 -0.145507 10.401943 5.141262 13 6 0 -0.085833 9.166839 4.199546 14 6 0 -1.387695 8.318493 4.368444 15 6 0 -1.373729 7.096023 3.443577 16 6 0 -1.518338 7.871238 5.796124 17 6 0 -2.201458 7.295574 8.058533 18 6 0 -0.887470 7.036876 7.762683 19 6 0 3.017592 4.745714 11.214961 20 6 0 0.113079 6.454866 8.663748 21 6 0 -0.089101 6.422705 10.051712 22 6 0 0.858186 5.860200 10.892439 23 6 0 2.036352 5.324105 10.351609 24 6 0 2.254230 5.358838 8.967143 25 6 0 1.297533 5.920591 8.135282 26 6 0 0.057076 9.646505 2.764075 27 6 0 1.197667 9.329786 2.026570 28 6 0 1.341977 9.809708 0.732649 29 6 0 0.382636 10.608232 0.125807 30 6 0 -0.760658 10.930820 0.851142 31 6 0 -0.902513 10.449389 2.143533 32 1 0 4.019747 11.711714 6.008393 33 1 0 0.825581 12.483220 3.454338 34 1 0 0.860953 7.951796 5.348074 35 1 0 -2.244089 8.951483 4.121448 36 1 0 -2.739442 7.102544 8.976073 37 1 0 -0.985530 6.857380 10.482790 38 1 0 0.698529 5.840512 11.965586 39 1 0 3.167502 4.943774 8.553161 40 1 0 1.457727 5.943179 7.062715 41 1 0 1.969205 8.714747 2.472986 42 1 0 0.530438 10.966741 -0.887157 43 1 0 -1.543309 11.551559 0.427784 44 1 0 -0.972249 11.058455 4.867362 45 1 0 -0.283469 10.075646 6.173350 46 1 0 -0.493033 6.482750 3.647106 47 1 0 -2.268692 6.487728 3.597659 48 1 0 -1.344268 7.409061 2.396661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887512 0.000000 3 F 8.733304 5.428553 0.000000 4 O 4.625033 4.241267 4.794031 0.000000 5 N 5.410523 3.869606 5.494294 2.822025 0.000000 6 N 5.903510 5.169920 6.066565 3.049057 1.349049 7 N 7.600580 5.291545 5.338471 4.400538 2.190307 8 N 2.553942 5.228339 7.399439 2.732591 4.341711 9 N 9.345726 12.620636 13.038698 8.928094 10.060406 10 C 7.186133 5.817398 5.932407 3.982868 2.080084 11 C 6.561641 3.987737 5.025013 3.737076 1.345316 12 C 4.052595 3.007527 5.792391 2.422964 1.441631 13 C 4.016794 2.879426 4.879287 1.404128 2.474243 14 C 2.853409 2.985689 5.900335 2.440970 3.831054 15 C 3.744859 3.805201 5.650204 2.943404 5.023781 16 C 1.736078 4.198219 7.173816 2.924504 4.245035 17 C 1.715362 6.297647 9.523120 4.945659 5.866468 18 C 2.542092 6.307679 8.759644 4.032399 5.282331 19 C 8.185277 11.505844 12.148083 7.894863 9.063092 20 C 3.980490 7.581778 9.431826 4.690848 5.974273 21 C 4.701273 8.664574 10.769971 6.003614 6.945883 22 C 6.075835 9.885808 11.548614 6.882412 7.847545 23 C 6.760510 10.151397 11.123767 6.684752 7.900920 24 C 6.290473 9.250119 9.833422 5.536797 7.061242 25 C 4.973144 7.935839 8.917217 4.407229 6.050484 26 C 5.253346 2.376713 3.627329 2.356217 2.963605 27 C 6.423294 3.627202 2.350919 2.645241 3.575191 28 C 7.601761 4.083192 1.345370 4.031760 4.576900 29 C 7.845749 3.620656 2.355084 4.944353 5.053923 30 C 6.922779 2.347202 3.613451 4.795267 4.638874 31 C 5.590257 1.356289 4.072521 3.683153 3.632071 32 H 7.976532 6.891720 6.553015 4.702669 3.121996 33 H 6.739719 3.371392 4.819673 4.225135 2.134062 34 H 4.087401 4.771095 5.746039 0.978031 3.216569 35 H 2.857140 2.263682 6.242613 3.360544 4.109054 36 H 2.451851 7.209373 10.602754 6.007168 6.785010 37 H 4.427612 8.672697 11.299988 6.506668 7.189394 38 H 6.778059 10.746904 12.588905 7.901469 8.687483 39 H 7.115973 9.694436 9.672243 5.731880 7.401398 40 H 4.910661 7.321657 7.925185 3.572478 5.577434 41 H 6.562679 4.515304 2.593635 2.245996 3.690930 42 H 8.884614 4.509107 2.598154 5.989000 6.016744 43 H 7.363397 2.559505 4.513594 5.765329 5.376927 44 H 4.115144 2.312163 6.119259 3.364115 2.073141 45 H 3.468079 3.841195 6.736652 2.722479 2.044615 46 H 4.222884 4.648068 5.540365 2.598885 5.137957 47 H 3.519473 4.381887 6.627952 3.930630 5.937807 48 H 4.645596 3.478842 4.927576 3.332782 5.217297 6 7 8 9 10 6 N 0.000000 7 N 2.263146 0.000000 8 N 4.410578 6.373299 0.000000 9 N 9.058839 11.125083 7.617766 0.000000 10 C 1.321488 1.358155 5.688544 9.811603 0.000000 11 C 2.203812 1.321254 5.611497 11.217191 2.085849 12 C 2.428255 3.594442 3.341815 9.957977 3.464662 13 C 3.270800 4.339005 2.937747 9.936366 4.233187 14 C 4.595749 5.837905 2.467768 10.021145 5.687479 15 C 5.701924 6.829595 3.157888 10.329801 6.703229 16 C 4.697430 6.389767 1.303870 8.880525 5.954972 17 C 5.975088 7.989115 2.304894 7.760502 7.295576 18 C 5.184212 7.302389 1.376092 6.856749 6.486211 19 C 8.127918 10.255544 6.472088 1.163149 8.968429 20 C 5.548333 7.778834 2.454811 5.389975 6.765577 21 C 6.433427 8.692570 3.724293 4.831487 7.614050 22 C 7.146156 9.399074 4.867671 3.508779 8.213759 23 C 7.079839 9.276776 5.075486 2.592393 8.043643 24 C 6.282742 8.422849 4.238728 3.510132 7.240304 25 C 5.466613 7.634943 2.858040 4.833091 6.560950 26 C 3.970450 4.236538 4.396728 11.259681 4.553478 27 C 4.302679 4.256831 5.161160 11.412784 4.605471 28 C 5.370571 4.787509 6.516211 12.722878 5.422482 29 C 6.071473 5.271178 7.188689 13.818802 6.119058 30 C 5.841201 5.250435 6.664542 13.701296 6.079269 31 C 4.860576 4.753972 5.332185 12.487235 5.347581 32 H 2.100279 2.150281 6.310752 9.501673 1.081547 33 H 3.231305 2.149674 6.097996 12.163878 3.146041 34 H 3.220302 4.959849 1.883474 8.088073 4.327500 35 H 5.083666 6.091980 3.317923 10.926088 6.120779 36 H 6.837811 8.880931 3.348655 7.721324 8.147688 37 H 6.794912 9.018569 4.065584 5.637404 8.007168 38 H 7.966131 10.205833 5.828389 3.488496 9.004956 39 H 6.557511 8.570133 4.881177 3.491461 7.385198 40 H 5.087199 7.131276 2.510466 5.649566 6.148562 41 H 4.084697 4.315057 4.907289 10.598828 4.391710 42 H 7.009670 5.978322 8.265170 14.817316 6.928509 43 H 6.645902 5.945718 7.426261 14.618476 6.865272 44 H 3.260395 3.971227 4.055443 10.893029 4.124815 45 H 2.520167 4.199226 2.741624 9.135509 3.756956 46 H 5.584988 6.840594 2.961144 9.583707 6.565436 47 H 6.613368 7.834649 3.474083 10.542437 7.680082 48 H 6.031452 6.810630 4.159023 11.274072 6.881842 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320416 1.554307 0.000000 14 C 4.742752 2.545789 1.563030 0.000000 15 C 5.808952 3.914048 2.553124 1.532973 0.000000 16 C 5.410978 2.952622 2.505935 1.501791 2.481198 17 C 7.158617 4.731483 4.782183 3.914758 4.692842 18 C 6.609466 4.329669 4.227920 3.662462 4.346794 19 C 10.259282 8.881888 8.854018 8.890787 9.230496 20 C 7.305592 5.296621 5.227185 4.916815 5.465516 21 C 8.280515 6.320604 6.463600 6.130245 6.765432 22 C 9.148904 7.396680 7.524616 7.324596 7.873643 23 C 9.148646 7.595569 7.557656 7.515899 7.905015 24 C 8.275353 6.769713 6.535040 6.570480 6.832984 25 C 7.311365 5.579341 5.286005 5.210515 5.525340 26 C 3.187489 2.502548 1.520224 2.534754 3.002313 27 C 3.547421 3.557378 2.528982 3.631967 3.689130 28 C 4.179675 4.690333 3.804116 4.784750 4.699817 29 C 4.498652 5.047403 4.346542 5.135849 5.140820 30 C 4.214208 4.366148 3.844324 4.425928 4.669287 31 C 3.565270 3.092198 2.557165 3.118709 3.627289 32 H 3.130224 4.451601 5.157916 6.591192 7.548010 33 H 1.080686 2.849638 3.519147 4.804074 5.818846 34 H 4.338196 2.656869 1.921419 2.480033 3.058310 35 H 4.872055 2.747345 2.170379 1.093203 2.158648 36 H 8.077919 5.685095 5.841075 4.953383 5.698572 37 H 8.522657 6.465407 6.754421 6.299350 7.053946 38 H 9.981297 8.251693 8.484754 8.258892 8.859751 39 H 8.529596 7.239385 6.882763 7.046305 7.166785 40 H 6.776071 5.113015 4.579552 4.582318 4.737547 41 H 3.843113 3.799781 2.721871 3.875378 3.838948 42 H 5.322991 6.092433 5.430837 6.189814 6.112575 43 H 4.883186 5.048994 4.694392 5.099581 5.382895 44 H 2.733990 1.090656 2.193153 2.815831 4.229564 45 H 3.311103 1.091196 2.181947 2.750380 4.185508 46 H 5.977972 4.208724 2.770440 2.165803 1.092316 47 H 6.773462 4.712929 3.507816 2.173008 1.093034 48 H 5.769042 4.234053 2.814931 2.171838 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227444 1.371502 0.000000 19 C 7.727053 6.610848 5.693606 0.000000 20 C 3.590390 2.535776 1.466885 4.226829 0.000000 21 C 4.717096 3.032609 2.500851 3.717120 1.402981 22 C 5.971982 4.410527 3.771904 2.451353 2.424021 23 C 6.314757 5.206144 4.264371 1.429245 2.797584 24 C 5.531707 4.942639 3.759896 2.451801 2.424428 25 C 4.147990 3.760241 2.481766 3.717977 1.402732 26 C 3.850561 6.217647 5.717378 10.207834 6.707894 27 C 4.869659 7.216414 6.519832 10.428440 7.313933 28 C 6.130077 8.517357 7.879112 11.761403 8.698706 29 C 6.577031 8.976602 8.525821 12.817232 9.498397 30 C 5.864126 8.199841 7.933995 12.646717 9.046237 31 C 4.513039 6.827959 6.574216 11.410080 7.713679 32 H 6.742751 7.899921 7.000887 8.754303 7.067348 33 H 5.678758 7.567909 7.152555 11.175919 7.999166 34 H 2.422450 4.141929 3.118397 7.024985 3.714002 35 H 2.120892 4.271356 4.331827 9.782213 5.694017 36 H 3.492000 1.081003 2.215046 6.611407 2.941753 37 H 4.824586 2.747275 2.727786 4.584778 2.162839 38 H 6.862988 5.078602 4.648771 2.672091 3.409152 39 H 6.174819 5.882292 4.631277 2.673364 3.409564 40 H 3.765452 4.026197 2.680686 4.594371 2.152489 41 H 4.890574 7.113847 6.241533 9.657871 6.846737 42 H 7.644989 10.048188 9.605937 13.832873 10.571234 43 H 6.508798 8.762128 8.637894 13.545646 9.826037 44 H 3.364396 5.084663 4.956124 9.801099 6.064941 45 H 2.554724 3.867996 3.482086 8.045062 4.412412 46 H 2.756343 4.800009 4.171404 8.521397 5.053202 47 H 2.703771 4.533930 4.422302 9.434124 5.598140 48 H 3.435150 5.727517 5.398275 10.192235 6.504670 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411309 1.402845 0.000000 24 C 2.792723 2.430447 1.401936 0.000000 25 C 2.418176 2.792595 2.411173 1.386660 0.000000 26 C 7.970189 9.002677 8.953846 7.854275 6.653649 27 C 8.631905 9.526642 9.276591 8.065749 6.996353 28 C 10.018219 10.911188 10.636127 9.404751 8.362189 29 C 10.782614 11.776686 11.628578 10.451231 9.325381 30 C 10.267647 11.364836 11.380571 10.295922 9.077294 31 C 8.911516 10.035142 10.113258 9.079669 7.826320 32 H 7.823341 8.251642 7.974894 7.227052 6.743235 33 H 9.005100 9.959458 10.014552 9.120794 8.074781 34 H 5.036361 5.925772 5.772494 4.665009 3.476338 35 H 6.797553 8.063899 8.384209 7.524807 6.151444 36 H 2.939981 4.261315 5.278557 5.289362 4.289652 37 H 1.085521 2.135759 3.391152 3.877997 3.405986 38 H 2.149935 1.085136 2.159020 3.412166 3.877685 39 H 3.877931 3.412477 2.158371 1.085230 2.150715 40 H 3.399518 3.877258 3.396305 2.145394 1.084700 41 H 8.180903 8.959353 8.577510 7.315562 6.349808 42 H 11.861321 12.843017 12.665583 11.468534 10.366122 43 H 11.001811 12.151862 12.250611 11.211233 9.959102 44 H 7.010535 8.165409 8.485954 7.726837 6.498374 45 H 5.331365 6.429865 6.739181 6.040983 4.859345 46 H 6.417613 7.396501 7.258830 6.092079 4.864759 47 H 6.812462 7.961468 8.093409 7.110736 5.799106 48 H 7.819728 8.912240 8.891391 7.766842 6.490488 26 27 28 29 30 26 C 0.000000 27 C 1.394694 0.000000 28 C 2.409211 1.387582 0.000000 29 C 2.826901 2.431378 1.387887 0.000000 30 C 2.444886 2.789261 2.385792 1.391868 0.000000 31 C 1.396605 2.382844 2.727181 2.397511 1.386425 32 H 5.522087 5.430711 6.214624 7.003646 7.075260 33 H 3.018943 3.481539 3.849925 3.845894 3.420925 34 H 3.193010 3.611733 4.998537 5.878564 5.632638 35 H 2.760593 4.046888 5.008031 5.060598 4.100396 36 H 7.271944 8.291985 9.588575 10.018205 9.197054 37 H 8.273138 9.076717 10.449822 11.099904 10.460025 38 H 9.978219 10.545530 11.930944 12.767588 12.311431 39 H 8.081086 8.106401 9.389903 10.529096 10.516476 40 H 5.844207 6.074495 7.418435 8.428478 8.269307 41 H 2.146892 1.082973 2.149681 3.407600 3.872146 42 H 3.911341 3.408023 2.149672 1.084652 2.165618 43 H 3.413021 3.873673 3.384060 2.165715 1.084938 44 H 2.734398 3.970759 4.900088 4.951845 4.023815 45 H 3.453012 4.466078 5.684543 6.107383 5.411556 46 H 3.330422 3.686491 4.788525 5.494174 5.260644 47 H 4.010228 4.749869 5.681616 6.005152 5.436781 48 H 2.665504 3.207426 3.968369 4.286452 3.889990 31 32 33 34 35 31 C 0.000000 32 H 6.384297 0.000000 33 H 2.973380 4.161864 0.000000 34 H 4.429093 4.954895 4.911343 0.000000 35 H 2.820585 7.100357 4.726635 3.485007 0.000000 36 H 7.826831 8.702770 8.494152 5.181357 5.218365 37 H 9.080343 8.284780 9.183100 5.565299 6.814390 38 H 10.967124 8.999425 10.797363 6.948048 8.936870 39 H 9.378707 7.280602 9.398182 4.963965 8.061459 40 H 7.076370 6.399339 7.496141 2.707522 5.603961 41 H 3.371096 5.068099 4.058610 3.174342 4.530487 42 H 3.392062 7.763947 4.608188 6.933775 6.070040 43 H 2.137567 7.881398 3.954701 6.553474 4.571065 44 H 2.791966 5.162240 2.694213 3.639100 2.571633 45 H 4.094182 4.606690 3.797292 2.549809 3.052553 46 H 4.261764 7.299516 6.146670 2.623865 3.063632 47 H 4.435728 8.523270 6.748406 3.873258 2.518937 48 H 3.082664 7.767244 5.619076 3.724030 2.482666 36 37 38 39 40 36 H 0.000000 37 H 2.325190 0.000000 38 H 4.727532 2.463485 0.000000 39 H 6.303264 4.963167 4.306345 0.000000 40 H 4.756185 4.301416 4.962365 2.478623 0.000000 41 H 8.189060 8.737118 9.999265 7.254287 5.385983 42 H 11.086363 12.184445 13.838334 11.504340 9.449683 43 H 9.710701 11.110786 13.067622 11.483741 9.191433 44 H 5.971072 7.013005 8.966783 8.252998 6.073747 45 H 4.767221 5.424150 7.242284 6.626372 4.571654 46 H 5.816218 6.863634 8.427894 6.311683 3.970263 47 H 5.433870 7.013428 8.901993 7.516183 5.117552 48 H 6.732691 8.112862 9.909475 8.020985 5.636669 41 42 43 44 45 41 H 0.000000 42 H 4.293261 0.000000 43 H 4.956623 2.524185 0.000000 44 H 4.458493 5.948191 4.503234 0.000000 45 H 4.540846 7.162908 6.064408 1.773679 0.000000 46 H 3.524626 6.458576 6.095895 4.759806 4.397128 47 H 4.917751 6.928944 6.018029 4.917769 4.842360 48 H 3.562267 5.191827 4.590902 4.422764 4.743348 46 47 48 46 H 0.000000 47 H 1.776354 0.000000 48 H 1.773771 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329676 0.0738029 0.0661599 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0401469343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9857558391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000305 0.000016 0.000020 Rot= 1.000000 0.000001 -0.000004 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2252 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2951 2746. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000484 -0.000003581 -0.000002238 2 9 -0.000002085 -0.000001096 -0.000000555 3 9 0.000001275 0.000003261 0.000002404 4 8 0.000000840 0.000001179 0.000001097 5 7 -0.000002819 -0.000002529 0.000002086 6 7 -0.000004246 0.000003653 0.000002459 7 7 -0.000005139 0.000004021 0.000005184 8 7 0.000001944 -0.000001951 -0.000000676 9 7 0.000000982 0.000000411 0.000002107 10 6 0.000000135 0.000000732 -0.000000776 11 6 -0.000001491 0.000001453 -0.000001402 12 6 -0.000000385 0.000004182 0.000001294 13 6 -0.000000807 -0.000002498 0.000001605 14 6 0.000001337 0.000001601 -0.000002181 15 6 0.000000900 -0.000002636 -0.000002618 16 6 -0.000002836 -0.000001902 -0.000001108 17 6 0.000001002 -0.000002920 -0.000000958 18 6 -0.000001049 -0.000001828 -0.000000677 19 6 -0.000002110 0.000003563 -0.000001063 20 6 -0.000000694 -0.000000254 -0.000001894 21 6 -0.000000746 -0.000001962 0.000001116 22 6 -0.000002843 0.000000137 0.000000536 23 6 0.000002409 -0.000001298 0.000000661 24 6 0.000000676 0.000000785 0.000000293 25 6 0.000001671 0.000000415 -0.000000691 26 6 0.000002031 0.000000033 -0.000000705 27 6 -0.000000108 0.000001088 0.000001817 28 6 0.000003652 0.000001923 -0.000001907 29 6 0.000000497 0.000000928 0.000001435 30 6 -0.000000205 0.000000189 0.000000541 31 6 0.000002098 -0.000000499 -0.000002722 32 1 -0.000003290 0.000002837 0.000003278 33 1 -0.000002015 0.000000632 0.000001218 34 1 0.000001458 0.000001019 -0.000001742 35 1 0.000000908 -0.000002666 -0.000001347 36 1 -0.000001264 -0.000002999 -0.000002331 37 1 -0.000001109 -0.000002432 -0.000001196 38 1 -0.000001462 -0.000001089 -0.000000368 39 1 0.000001543 0.000001900 0.000000726 40 1 0.000001503 0.000000517 0.000000517 41 1 0.000001800 0.000001921 0.000001556 42 1 0.000001863 0.000001519 0.000000471 43 1 0.000000267 -0.000000562 -0.000000177 44 1 -0.000001367 -0.000001940 0.000001126 45 1 -0.000002245 -0.000000872 -0.000000692 46 1 0.000003627 -0.000000364 -0.000000681 47 1 0.000003551 -0.000001276 -0.000001786 48 1 0.000002828 -0.000000746 -0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005184 RMS 0.000001911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002424 RMS 0.000000642 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.29D-09 DEPred=-1.25D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.91D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00321 0.00347 0.00492 0.00826 Eigenvalues --- 0.00979 0.01159 0.01358 0.01615 0.01641 Eigenvalues --- 0.01802 0.01885 0.02048 0.02064 0.02124 Eigenvalues --- 0.02132 0.02150 0.02169 0.02171 0.02176 Eigenvalues --- 0.02190 0.02201 0.02203 0.02216 0.02217 Eigenvalues --- 0.02227 0.02240 0.02244 0.02265 0.02346 Eigenvalues --- 0.02406 0.02479 0.02541 0.03044 0.03425 Eigenvalues --- 0.04505 0.04839 0.04887 0.05175 0.05489 Eigenvalues --- 0.05561 0.05641 0.05915 0.06200 0.06673 Eigenvalues --- 0.06960 0.08429 0.08467 0.09493 0.12440 Eigenvalues --- 0.14932 0.15712 0.15894 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16019 Eigenvalues --- 0.16035 0.16098 0.16126 0.16667 0.17089 Eigenvalues --- 0.18952 0.19450 0.20796 0.22034 0.22387 Eigenvalues --- 0.22827 0.23121 0.23439 0.23487 0.23864 Eigenvalues --- 0.24010 0.24630 0.24832 0.24960 0.25006 Eigenvalues --- 0.25036 0.25280 0.25750 0.25873 0.25975 Eigenvalues --- 0.27447 0.28933 0.29449 0.30210 0.30492 Eigenvalues --- 0.31364 0.33255 0.34451 0.34479 0.34545 Eigenvalues --- 0.34631 0.34780 0.34851 0.35051 0.35300 Eigenvalues --- 0.35361 0.35391 0.35410 0.35427 0.35477 Eigenvalues --- 0.35668 0.35902 0.35920 0.36459 0.36680 Eigenvalues --- 0.40469 0.41242 0.41663 0.41955 0.42336 Eigenvalues --- 0.43107 0.43755 0.45303 0.45470 0.46485 Eigenvalues --- 0.46645 0.46851 0.46981 0.47347 0.47502 Eigenvalues --- 0.47756 0.47839 0.49210 0.50274 0.52381 Eigenvalues --- 0.53334 0.54192 0.55037 0.56101 0.59899 Eigenvalues --- 0.64632 0.67208 1.26569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.99874940D-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= 2.38016844D-03 Quartic linear search produced a step of -0.03182. Iteration 1 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56301 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 -0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 -0.00000 0.00000 0.00000 2.65342 R6 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84821 R7 2.54933 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72429 -0.00000 -0.00000 -0.00000 -0.00000 2.72429 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 -0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 -0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R18 2.93721 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R21 2.95370 0.00000 0.00000 -0.00000 -0.00000 2.95370 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89690 0.00000 -0.00000 0.00000 0.00000 2.89690 R24 2.83797 0.00000 -0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 -0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 -0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R34 2.65078 0.00000 -0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R37 2.65099 0.00000 0.00000 0.00000 0.00000 2.65099 R38 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R39 2.64928 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 -0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 -0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 -0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04969 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 -0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 -0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 -0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01141 -0.00000 -0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 -0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A14 2.21170 0.00000 0.00000 -0.00000 -0.00000 2.21170 A15 1.94250 -0.00000 -0.00000 0.00000 0.00000 1.94251 A16 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A17 1.86471 0.00000 -0.00000 0.00000 0.00000 1.86471 A18 1.93400 0.00000 0.00000 0.00000 0.00000 1.93400 A19 1.91803 -0.00000 0.00000 -0.00000 -0.00000 1.91802 A20 1.89831 -0.00000 -0.00000 -0.00000 -0.00000 1.89830 A21 1.91753 -0.00000 -0.00000 -0.00000 -0.00000 1.91753 A22 1.93017 0.00000 -0.00000 0.00000 0.00000 1.93017 A23 1.87263 -0.00000 -0.00000 -0.00001 -0.00001 1.87262 A24 1.91118 0.00000 0.00000 0.00000 0.00000 1.91118 A25 1.90179 0.00000 -0.00000 0.00001 0.00001 1.90180 A26 1.93006 -0.00000 -0.00000 -0.00000 -0.00000 1.93006 A27 1.93911 -0.00000 -0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 -0.00000 0.00001 0.00001 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91436 -0.00000 0.00000 -0.00001 -0.00001 1.91435 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A33 1.92054 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 -0.00000 0.00000 0.00000 1.92975 A35 1.92804 -0.00000 -0.00000 0.00000 0.00000 1.92805 A36 1.89805 0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 -0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92654 A43 2.10885 -0.00000 0.00000 -0.00001 -0.00001 2.10884 A44 2.24748 0.00000 -0.00000 0.00001 0.00001 2.24749 A45 1.99043 0.00000 0.00000 -0.00001 -0.00000 1.99043 A46 2.08360 0.00000 -0.00000 0.00000 0.00000 2.08360 A47 2.20908 -0.00000 -0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 -0.00000 0.00000 0.00000 2.11589 A49 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00001 -0.00001 2.07791 A51 2.10710 0.00000 -0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09751 A53 2.07841 -0.00000 0.00000 -0.00001 -0.00001 2.07840 A54 2.08897 -0.00000 -0.00000 0.00000 0.00000 2.08898 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 -0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 -0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 -0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A62 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10698 0.00000 -0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 -0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00001 -0.00000 2.09409 A66 2.09964 -0.00000 -0.00000 -0.00000 -0.00001 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00001 2.13691 A68 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 A69 2.09394 0.00000 0.00000 -0.00000 -0.00000 2.09394 A70 2.08704 -0.00000 -0.00000 -0.00000 -0.00000 2.08704 A71 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 A74 2.13511 -0.00000 -0.00000 0.00000 0.00000 2.13511 A75 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 A76 2.09939 -0.00000 -0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 -0.00000 0.00000 0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14269 0.00000 0.00000 0.00001 0.00001 3.14271 D1 0.00047 0.00000 -0.00000 0.00001 0.00001 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00001 3.14117 D3 0.00766 -0.00000 0.00000 -0.00001 -0.00001 0.00765 D4 -3.10904 -0.00000 0.00000 -0.00002 -0.00001 -3.10906 D5 1.26786 0.00000 -0.00000 0.00003 0.00003 1.26789 D6 -0.84387 -0.00000 -0.00000 0.00002 0.00002 -0.84385 D7 -2.95024 0.00000 -0.00000 0.00003 0.00003 -2.95021 D8 0.00906 -0.00000 -0.00000 -0.00002 -0.00002 0.00904 D9 3.06006 -0.00000 0.00000 -0.00003 -0.00003 3.06003 D10 -0.01088 -0.00000 -0.00000 -0.00002 -0.00002 -0.01090 D11 3.13779 0.00000 0.00000 0.00001 0.00001 3.13780 D12 -3.05231 -0.00000 -0.00000 -0.00001 -0.00001 -3.05231 D13 0.09636 0.00000 -0.00000 0.00003 0.00002 0.09638 D14 -1.56353 0.00000 -0.00000 0.00002 0.00002 -1.56351 D15 2.57993 -0.00000 -0.00000 0.00002 0.00002 2.57995 D16 0.53039 -0.00000 -0.00000 0.00002 0.00002 0.53041 D17 1.46815 0.00000 -0.00000 0.00001 0.00001 1.46816 D18 -0.67157 -0.00000 -0.00000 0.00000 0.00000 -0.67157 D19 -2.72111 -0.00000 -0.00000 0.00000 0.00000 -2.72111 D20 -0.00466 0.00000 0.00000 0.00005 0.00005 -0.00461 D21 3.12921 -0.00000 -0.00000 -0.00001 -0.00001 3.12920 D22 -0.00154 -0.00000 -0.00000 -0.00006 -0.00006 -0.00161 D23 -3.13527 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D24 0.00734 0.00000 0.00000 0.00005 0.00005 0.00739 D25 3.14152 0.00000 0.00000 0.00001 0.00001 3.14154 D26 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 -0.00000 0.00000 -0.00000 3.13394 D28 0.01482 0.00000 0.00000 -0.00001 -0.00001 0.01481 D29 -3.13833 0.00000 0.00000 0.00000 0.00000 -3.13833 D30 0.93288 -0.00000 -0.00000 0.00001 0.00001 0.93289 D31 3.05601 0.00000 -0.00000 0.00002 0.00002 3.05602 D32 -1.11410 0.00000 -0.00000 0.00002 0.00002 -1.11408 D33 3.05554 -0.00000 -0.00000 0.00001 0.00001 3.05555 D34 -1.10452 0.00000 0.00000 0.00002 0.00002 -1.10450 D35 1.00856 0.00000 0.00000 0.00002 0.00002 1.00858 D36 -1.12918 -0.00000 -0.00000 0.00001 0.00001 -1.12918 D37 0.99395 0.00000 0.00000 0.00001 0.00001 0.99396 D38 3.10703 0.00000 0.00000 0.00002 0.00002 3.10704 D39 -1.03631 0.00000 -0.00000 0.00001 0.00001 -1.03630 D40 1.08312 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 0.00000 0.00000 0.00001 0.00001 -3.13414 D42 3.13137 0.00000 -0.00000 0.00000 0.00000 3.13138 D43 -1.03239 -0.00000 -0.00000 -0.00000 -0.00000 -1.03239 D44 1.03353 0.00000 -0.00000 0.00000 0.00000 1.03353 D45 1.03550 -0.00000 -0.00000 -0.00001 -0.00001 1.03549 D46 -3.12826 -0.00000 -0.00000 -0.00001 -0.00001 -3.12828 D47 -1.06235 -0.00000 -0.00000 -0.00001 -0.00001 -1.06236 D48 -0.03655 0.00000 0.00000 0.00001 0.00001 -0.03655 D49 -3.13800 0.00000 -0.00000 0.00000 0.00000 -3.13800 D50 2.03870 -0.00000 -0.00000 0.00000 0.00000 2.03870 D51 -1.06274 -0.00000 -0.00000 -0.00000 -0.00000 -1.06274 D52 -2.14299 0.00000 0.00000 0.00001 0.00001 -2.14298 D53 1.03876 0.00000 -0.00000 0.00001 0.00001 1.03876 D54 1.00474 0.00000 0.00000 -0.00002 -0.00002 1.00472 D55 3.10178 0.00000 0.00000 -0.00002 -0.00002 3.10176 D56 -1.08606 0.00000 0.00000 -0.00002 -0.00002 -1.08608 D57 -1.11467 -0.00000 0.00000 -0.00002 -0.00002 -1.11470 D58 0.98237 -0.00000 0.00000 -0.00002 -0.00002 0.98235 D59 3.07771 -0.00000 0.00000 -0.00002 -0.00002 3.07769 D60 3.09078 0.00000 0.00000 -0.00002 -0.00002 3.09076 D61 -1.09536 -0.00000 0.00000 -0.00002 -0.00002 -1.09538 D62 0.99998 0.00000 0.00000 -0.00002 -0.00002 0.99997 D63 2.33837 0.00000 0.00000 -0.00002 -0.00001 2.33836 D64 -0.80420 0.00000 0.00000 -0.00002 -0.00002 -0.80421 D65 -1.81058 0.00000 0.00000 -0.00002 -0.00002 -1.81060 D66 1.33003 0.00000 0.00000 -0.00002 -0.00002 1.33002 D67 0.27591 -0.00000 0.00000 -0.00002 -0.00002 0.27589 D68 -2.86666 -0.00000 0.00000 -0.00002 -0.00002 -2.86668 D69 -0.01415 0.00000 -0.00000 0.00001 0.00001 -0.01414 D70 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D71 3.10003 0.00000 -0.00000 0.00002 0.00002 3.10004 D72 -0.02903 0.00000 -0.00000 0.00001 0.00001 -0.02903 D73 2.85482 0.00000 -0.00001 0.00014 0.00013 2.85495 D74 -0.28490 0.00000 -0.00001 0.00014 0.00013 -0.28478 D75 -0.29991 0.00000 -0.00001 0.00015 0.00014 -0.29977 D76 2.84355 0.00000 -0.00001 0.00015 0.00014 2.84369 D77 3.13211 -0.00000 -0.00000 0.00000 0.00000 3.13211 D78 -0.02984 -0.00000 -0.00000 0.00001 0.00001 -0.02983 D79 -0.01134 -0.00000 -0.00000 0.00001 0.00000 -0.01134 D80 3.10990 -0.00000 -0.00000 0.00001 0.00001 3.10991 D81 -3.13550 0.00000 0.00000 -0.00000 -0.00000 -3.13550 D82 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D83 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13828 0.00000 -0.00000 0.00000 0.00000 3.13828 D87 -3.11458 0.00000 0.00000 -0.00001 -0.00001 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 -0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 -0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 0.00000 -0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 -0.00000 0.00000 0.00000 3.13799 D100 0.00466 0.00000 -0.00000 0.00001 0.00001 0.00467 D101 -3.10278 -0.00000 -0.00000 -0.00000 -0.00000 -3.10279 D102 0.03134 -0.00000 -0.00000 -0.00001 -0.00001 0.03133 D103 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02887 0.00000 0.00000 0.00000 0.00000 -0.02887 D106 3.10132 0.00000 0.00000 0.00000 0.00000 3.10132 D107 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D108 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00566 0.00000 -0.00000 0.00000 0.00000 0.00567 D112 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D115 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D117 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D118 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00053 0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-4.447030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980063 6.701061 2 9 0 -2.023388 10.793998 2.824978 3 9 0 2.453697 9.489789 0.045781 4 8 0 1.048717 8.394748 4.496556 5 7 0 1.085599 11.151026 5.101068 6 7 0 2.099163 10.864249 5.943910 7 7 0 2.720049 12.465478 4.470008 8 7 0 -0.528361 7.361655 6.474605 9 7 0 3.815269 4.274172 11.918021 10 6 0 3.051915 11.679430 5.526690 11 6 0 1.474294 12.097793 4.227899 12 6 0 -0.145499 10.401974 5.141269 13 6 0 -0.085837 9.166861 4.199562 14 6 0 -1.387700 8.318520 4.368466 15 6 0 -1.373735 7.096044 3.443606 16 6 0 -1.518345 7.871265 5.796147 17 6 0 -2.201456 7.295615 8.058561 18 6 0 -0.887476 7.036886 7.762702 19 6 0 3.017586 4.745670 11.214952 20 6 0 0.113073 6.454860 8.663758 21 6 0 -0.089165 6.422558 10.051712 22 6 0 0.858121 5.860042 10.892432 23 6 0 2.036349 5.324073 10.351608 24 6 0 2.254283 5.358943 8.967154 25 6 0 1.297587 5.920707 8.135300 26 6 0 0.057076 9.646505 2.764082 27 6 0 1.197663 9.329757 2.026586 28 6 0 1.341980 9.809652 0.732654 29 6 0 0.382650 10.608174 0.125795 30 6 0 -0.760642 10.930790 0.851122 31 6 0 -0.902504 10.449387 2.143521 32 1 0 4.019789 11.711731 6.008272 33 1 0 0.825537 12.483264 3.454331 34 1 0 0.860952 7.951805 5.348077 35 1 0 -2.244092 8.951509 4.121467 36 1 0 -2.739441 7.102610 8.976106 37 1 0 -0.985642 6.857127 10.482794 38 1 0 0.698415 5.840246 11.965569 39 1 0 3.167602 4.943978 8.553175 40 1 0 1.457830 5.943395 7.062743 41 1 0 1.969194 8.714719 2.473017 42 1 0 0.530458 10.966661 -0.887176 43 1 0 -1.543287 11.551529 0.427752 44 1 0 -0.972249 11.058480 4.867381 45 1 0 -0.283446 10.075681 6.173361 46 1 0 -0.493028 6.482783 3.647128 47 1 0 -2.268687 6.487739 3.597707 48 1 0 -1.344291 7.409072 2.396687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887545 0.000000 3 F 8.733297 5.428553 0.000000 4 O 4.625040 4.241274 4.794005 0.000000 5 N 5.410534 3.869606 5.494300 2.822032 0.000000 6 N 5.903541 5.169923 6.066528 3.049049 1.349051 7 N 7.600591 5.291518 5.338488 4.400556 2.190308 8 N 2.553942 5.228371 7.399418 2.732605 4.341751 9 N 9.345734 12.620677 13.038659 8.928107 10.060471 10 C 7.186162 5.817383 5.932348 3.982852 2.080088 11 C 6.561642 3.987712 5.025040 3.737089 1.345316 12 C 4.052601 3.007550 5.792400 2.422965 1.441630 13 C 4.016795 2.879437 4.879284 1.404129 2.474244 14 C 2.853413 2.985707 5.900322 2.440972 3.831057 15 C 3.744866 3.805209 5.650174 2.943402 5.023782 16 C 1.736079 4.198248 7.173803 2.924514 4.245055 17 C 1.715361 6.297680 9.523103 4.945665 5.866489 18 C 2.542095 6.307718 8.759625 4.032411 5.282373 19 C 8.185285 11.505883 12.148045 7.894875 9.063153 20 C 3.980494 7.581816 9.431799 4.690860 5.974324 21 C 4.701274 8.664663 10.769991 6.003671 6.946032 22 C 6.075837 9.885890 11.548626 6.882462 7.847685 23 C 6.760519 10.151438 11.123733 6.684766 7.900980 24 C 6.290485 9.250114 9.833338 5.536763 7.061209 25 C 4.973157 7.935828 8.917133 4.407185 6.050434 26 C 5.253350 2.376716 3.627329 2.356208 2.963603 27 C 6.423288 3.627203 2.350919 2.645218 3.575195 28 C 7.601760 4.083192 1.345371 4.031738 4.576904 29 C 7.845758 3.620655 2.355084 4.944336 5.053926 30 C 6.922796 2.347200 3.613452 4.795256 4.638873 31 C 5.590274 1.356289 4.072521 3.683148 3.632070 32 H 7.976568 6.891704 6.552936 4.702651 3.122000 33 H 6.739711 3.371362 4.819752 4.225163 2.134064 34 H 4.087409 4.771111 5.746005 0.978029 3.216597 35 H 2.857144 2.263705 6.242610 3.360546 4.109055 36 H 2.451845 7.209401 10.602736 6.007173 6.785022 37 H 4.427612 8.672832 11.300053 6.506761 7.189617 38 H 6.778057 10.747012 12.588945 7.901541 8.687674 39 H 7.115987 9.694398 9.672115 5.731809 7.401299 40 H 4.910684 7.321604 7.925050 3.572369 5.577289 41 H 6.562663 4.515306 2.593637 2.245967 3.690933 42 H 8.884624 4.509105 2.598155 5.988982 6.016746 43 H 7.363420 2.559500 4.513596 5.765320 5.376925 44 H 4.115134 2.312197 6.119291 3.364117 2.073140 45 H 3.468092 3.841230 6.736650 2.722474 2.044618 46 H 4.222900 4.648065 5.540304 2.598869 5.137947 47 H 3.519478 4.381911 6.627925 3.930622 5.937809 48 H 4.645599 3.478840 4.927560 3.332792 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410633 6.373349 0.000000 9 N 9.058926 11.125192 7.617772 0.000000 10 C 1.321488 1.358154 5.688594 9.811711 0.000000 11 C 2.203812 1.321255 5.611534 11.217272 2.085851 12 C 2.428258 3.594441 3.341842 9.958012 3.464665 13 C 3.270795 4.339010 2.937757 9.936380 4.233174 14 C 4.595755 5.837907 2.467767 10.021148 5.687475 15 C 5.701921 6.829596 3.157873 10.329784 6.703212 16 C 4.697462 6.389790 1.303869 8.880532 5.954999 17 C 5.975134 7.989143 2.304892 7.760511 7.295623 18 C 5.184276 7.302443 1.376093 6.856754 6.486275 19 C 8.128000 10.255644 6.472094 1.163149 8.968530 20 C 5.548408 7.778907 2.454813 5.389980 6.765657 21 C 6.433617 8.692754 3.724311 4.831488 7.614257 22 C 7.146337 9.399260 4.867686 3.508781 8.213964 23 C 7.079922 9.276871 5.075493 2.592393 8.043741 24 C 6.282711 8.422832 4.238722 3.510131 7.240273 25 C 5.466564 7.634906 2.858028 4.833092 6.560900 26 C 3.970431 4.236534 4.396732 11.259688 4.553444 27 C 4.302649 4.256843 5.161148 11.412769 4.605425 28 C 5.370539 4.787515 6.516199 12.722858 5.422428 29 C 6.071446 5.271167 7.188687 13.818794 6.119006 30 C 5.841181 5.250410 6.664551 13.701306 6.079226 31 C 4.860563 4.753951 5.332200 12.487254 5.347548 32 H 2.100279 2.150283 6.310807 9.501802 1.081547 33 H 3.231306 2.149672 6.098030 12.163952 3.146042 34 H 3.220328 4.959888 1.883489 8.088087 4.327518 35 H 5.083674 6.091975 3.317925 10.926096 6.120776 36 H 6.837853 8.880952 3.348655 7.721343 8.147734 37 H 6.795183 9.018833 4.065616 5.637400 8.007462 38 H 7.966372 10.206083 5.828409 3.488499 9.005232 39 H 6.557395 8.570036 4.881163 3.491461 7.385073 40 H 5.087033 7.131132 2.510442 5.649562 6.148387 41 H 4.084662 4.315084 4.907266 10.598800 4.391664 42 H 7.009641 5.978309 8.265167 14.817303 6.928453 43 H 6.645885 5.945685 7.426273 14.618492 6.865232 44 H 3.260400 3.971223 4.055455 10.893057 4.124823 45 H 2.520181 4.199229 2.741654 9.135540 3.756971 46 H 5.584971 6.840587 2.961130 9.583687 6.565403 47 H 6.613367 7.834651 3.474048 10.542392 7.680068 48 H 6.031452 6.810636 4.159015 11.274062 6.881824 11 12 13 14 15 11 C 0.000000 12 C 2.516699 0.000000 13 C 3.320417 1.554308 0.000000 14 C 4.742749 2.545794 1.563028 0.000000 15 C 5.808948 3.914051 2.553123 1.532974 0.000000 16 C 5.410992 2.952636 2.505940 1.501792 2.481195 17 C 7.158633 4.731492 4.782184 3.914759 4.692841 18 C 6.609506 4.329694 4.227929 3.662464 4.346784 19 C 10.259355 8.881920 8.854031 8.890791 9.230480 20 C 7.305645 5.296649 5.227195 4.916816 5.465501 21 C 8.280669 6.320710 6.463658 6.130265 6.765410 22 C 9.149055 7.396774 7.524667 7.324613 7.873620 23 C 9.148716 7.595602 7.557669 7.515904 7.905001 24 C 8.275326 6.769675 6.535009 6.570469 6.832980 25 C 7.311320 5.579290 5.285964 5.210500 5.525339 26 C 3.187488 2.502556 1.520225 2.534752 3.002303 27 C 3.547440 3.557384 2.528978 3.631955 3.689107 28 C 4.179693 4.690343 3.804114 4.784741 4.699791 29 C 4.498657 5.047420 4.346544 5.135846 5.140800 30 C 4.214197 4.366166 3.844328 4.425931 4.669276 31 C 3.565255 3.092215 2.557170 3.118715 3.627284 32 H 3.130226 4.451604 5.157902 6.591189 7.547992 33 H 1.080685 2.849638 3.519161 4.804076 5.818853 34 H 4.338226 2.656885 1.921421 2.480030 3.058294 35 H 4.872046 2.747351 2.170378 1.093202 2.158649 36 H 8.077926 5.685096 5.841072 4.953382 5.698575 37 H 8.522885 6.465576 6.754519 6.299391 7.053925 38 H 9.981504 8.251825 8.484827 8.258916 8.859723 39 H 8.529500 7.239299 6.882700 7.046282 7.166786 40 H 6.775930 5.112891 4.579460 4.582291 4.737564 41 H 3.843140 3.799779 2.721864 3.875362 3.838923 42 H 5.322996 6.092450 5.430838 6.189810 6.112553 43 H 4.883167 5.049013 4.694395 5.099586 5.382886 44 H 2.733986 1.090656 2.193155 2.815829 4.229565 45 H 3.311103 1.091196 2.181945 2.750388 4.185514 46 H 5.977959 4.208716 2.770427 2.165802 1.092317 47 H 6.773460 4.712934 3.507814 2.173009 1.093033 48 H 5.769044 4.234064 2.814940 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610857 5.693611 0.000000 20 C 3.590393 2.535780 1.466886 4.226833 0.000000 21 C 4.717111 3.032599 2.500853 3.717120 1.402982 22 C 5.971995 4.410522 3.771907 2.451354 2.424024 23 C 6.314765 5.206154 4.264377 1.429244 2.797589 24 C 5.531706 4.942657 3.759900 2.451801 2.424431 25 C 4.147986 3.760261 2.481770 3.717978 1.402733 26 C 3.850564 6.217649 5.717384 10.207840 6.707899 27 C 4.869650 7.216402 6.519822 10.428424 7.313919 28 C 6.130070 8.517348 7.879103 11.761383 8.698692 29 C 6.577032 8.976605 8.525824 12.817225 9.498395 30 C 5.864135 8.199855 7.934010 12.646726 9.046248 31 C 4.513053 6.827975 6.574236 11.410098 7.713697 32 H 6.742782 7.899978 7.000960 8.754423 7.067441 33 H 5.678769 7.567914 7.152587 11.175986 7.999211 34 H 2.422459 4.141938 3.118411 7.024998 3.714015 35 H 2.120893 4.271359 4.331833 9.782221 5.694022 36 H 3.491998 1.081003 2.215050 6.611426 2.941764 37 H 4.824614 2.747250 2.727792 4.584773 2.162842 38 H 6.863004 5.078589 4.648773 2.672093 3.409154 39 H 6.174812 5.882314 4.631281 2.673366 3.409566 40 H 3.765443 4.026230 2.680694 4.594368 2.152491 41 H 4.890556 7.113823 6.241510 9.657841 6.846709 42 H 7.644990 10.048191 9.605938 13.832861 10.571230 43 H 6.508811 8.762147 8.637914 13.545661 9.826054 44 H 3.364397 5.084656 4.956136 9.801122 6.064958 45 H 2.554744 3.868011 3.482116 8.045090 4.412442 46 H 2.756346 4.800018 4.171399 8.521381 5.053189 47 H 2.703756 4.533917 4.422272 9.434082 5.598101 48 H 3.435149 5.727515 5.398270 10.192227 6.504661 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411310 1.402846 0.000000 24 C 2.792721 2.430446 1.401936 0.000000 25 C 2.418175 2.792595 2.411174 1.386660 0.000000 26 C 7.970243 9.002724 8.953853 7.854235 6.653602 27 C 8.631939 9.526670 9.276577 8.065686 6.996285 28 C 10.018254 10.911215 10.636110 9.404684 8.362119 29 C 10.782663 11.776727 11.628573 10.451176 9.325323 30 C 10.267711 11.364892 11.380583 10.295884 9.077251 31 C 8.911585 10.035204 10.113278 9.079641 7.826286 32 H 7.823570 8.251874 7.975009 7.227025 6.743188 33 H 9.005235 9.959592 10.014615 9.120772 8.074742 34 H 5.036418 5.925821 5.772509 4.664979 3.476295 35 H 6.797581 8.063923 8.384218 7.524798 6.151431 36 H 2.939959 4.261305 5.278576 5.289398 4.289690 37 H 1.085520 2.135753 3.391149 3.877994 3.405986 38 H 2.149934 1.085136 2.159021 3.412166 3.877685 39 H 3.877930 3.412477 2.158371 1.085230 2.150714 40 H 3.399519 3.877256 3.396303 2.145391 1.084699 41 H 8.180921 8.959365 8.577481 7.315485 6.349726 42 H 11.861369 12.843056 12.665574 11.468474 10.366061 43 H 11.001882 12.151925 12.250629 11.211201 9.959067 44 H 7.010627 8.165491 8.485978 7.726795 6.498320 45 H 5.331478 6.429962 6.739212 6.040941 4.859288 46 H 6.417588 7.396475 7.258816 6.092078 4.864764 47 H 6.812397 7.961404 8.093370 7.110725 5.799103 48 H 7.819717 8.912228 8.891385 7.766840 6.490488 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409210 1.387583 0.000000 29 C 2.826901 2.431379 1.387887 0.000000 30 C 2.444886 2.789262 2.385792 1.391868 0.000000 31 C 1.396606 2.382844 2.727181 2.397510 1.386423 32 H 5.522049 5.430655 6.214556 7.003582 7.075209 33 H 3.018970 3.481600 3.849992 3.845942 3.420941 34 H 3.193000 3.611707 4.998510 5.878546 5.632630 35 H 2.760596 4.046885 5.008031 5.060604 4.100407 36 H 7.271943 8.291972 9.588564 10.018206 9.197064 37 H 8.273234 9.076793 10.449902 11.100001 10.460137 38 H 9.978291 10.545583 11.930999 12.767659 12.311516 39 H 8.081010 8.106299 9.389793 10.528999 10.516398 40 H 5.844110 6.074373 7.418314 8.428371 8.269218 41 H 2.146891 1.082974 2.149683 3.407601 3.872146 42 H 3.911341 3.408024 2.149672 1.084652 2.165619 43 H 3.413021 3.873673 3.384060 2.165717 1.084938 44 H 2.734419 3.970783 4.900121 4.951885 4.023856 45 H 3.453017 4.466075 5.684546 6.107396 5.411575 46 H 3.330394 3.686442 4.788472 5.494129 5.260612 47 H 4.010225 4.749849 5.681597 6.005143 5.436785 48 H 2.665505 3.207419 3.968354 4.286436 3.889976 31 32 33 34 35 31 C 0.000000 32 H 6.384260 0.000000 33 H 2.973383 4.161865 0.000000 34 H 4.429093 4.954912 4.911379 0.000000 35 H 2.820597 7.100357 4.726625 3.485007 0.000000 36 H 7.826843 8.702828 8.494145 5.181366 5.218363 37 H 9.080457 8.285099 9.183304 5.565389 6.814441 38 H 10.967212 8.999736 10.797547 6.948115 8.936903 39 H 9.378643 7.280469 9.398101 4.963901 8.061437 40 H 7.076290 6.399160 7.496020 2.707408 5.603934 41 H 3.371096 5.068042 4.058677 3.174304 4.530479 42 H 3.392061 7.763876 4.608237 6.933755 6.070047 43 H 2.137564 7.881350 3.954698 6.553470 4.571079 44 H 2.792001 5.162249 2.694207 3.639110 2.571634 45 H 4.094202 4.606706 3.797291 2.549821 3.052567 46 H 4.261743 7.299480 6.146670 2.623836 3.063631 47 H 4.435737 8.523253 6.748414 3.873232 2.518946 48 H 3.082658 7.767224 5.619092 3.724025 2.482664 36 37 38 39 40 36 H 0.000000 37 H 2.325119 0.000000 38 H 4.727505 2.463477 0.000000 39 H 6.303309 4.963164 4.306346 0.000000 40 H 4.756240 4.301420 4.962364 2.478617 0.000000 41 H 8.189036 8.737175 9.999301 7.254171 5.385844 42 H 11.086364 12.184541 13.838403 11.504237 9.449573 43 H 9.710717 11.110906 13.067715 11.483670 9.191353 44 H 5.971055 7.013160 8.966903 8.252913 6.073631 45 H 4.767226 5.424333 7.242419 6.626282 4.571524 46 H 5.816234 6.863609 8.427862 6.311690 3.970291 47 H 5.433862 7.013350 8.901914 7.516189 5.117589 48 H 6.732691 8.112854 9.909459 8.020986 5.636681 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956623 2.524188 0.000000 44 H 4.458506 5.948234 4.503275 0.000000 45 H 4.540831 7.162923 6.064432 1.773676 0.000000 46 H 3.524572 6.458529 6.095868 4.759798 4.397123 47 H 4.917723 6.928934 6.018038 4.917773 4.842365 48 H 3.562264 5.191808 4.590887 4.422773 4.743360 46 47 48 46 H 0.000000 47 H 1.776354 0.000000 48 H 1.773771 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0378901875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9834991743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000111 -0.000011 0.000026 Rot= 1.000000 0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1357 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000002897 -0.000002242 2 9 -0.000001446 -0.000001535 0.000000331 3 9 0.000000791 0.000003444 0.000002564 4 8 0.000000132 0.000000588 0.000002534 5 7 -0.000000868 -0.000002205 0.000001771 6 7 -0.000003347 -0.000000839 -0.000000268 7 7 -0.000002431 -0.000001357 -0.000000679 8 7 0.000002425 -0.000001700 -0.000000275 9 7 0.000000817 0.000001047 0.000001991 10 6 -0.000004703 0.000006782 0.000004525 11 6 -0.000001852 0.000005339 0.000002081 12 6 -0.000000696 0.000002474 0.000001193 13 6 0.000000694 -0.000002152 0.000000355 14 6 0.000000733 -0.000000040 -0.000001844 15 6 0.000002098 -0.000002500 -0.000002555 16 6 -0.000001852 -0.000001566 -0.000001227 17 6 0.000000322 -0.000003735 -0.000000910 18 6 -0.000001003 -0.000000834 -0.000001566 19 6 -0.000001611 0.000002271 -0.000000723 20 6 -0.000000278 -0.000000743 -0.000001078 21 6 -0.000000589 -0.000001603 0.000000543 22 6 -0.000002130 -0.000000146 0.000000244 23 6 0.000001407 -0.000000336 0.000000341 24 6 0.000000928 0.000000765 0.000000441 25 6 0.000000949 0.000000261 -0.000000246 26 6 0.000000530 0.000001192 -0.000000535 27 6 0.000000317 0.000001744 0.000000852 28 6 0.000004374 0.000001413 -0.000001773 29 6 0.000000183 0.000001171 0.000001685 30 6 0.000000062 0.000000258 -0.000000315 31 6 0.000002179 -0.000001055 -0.000001584 32 1 -0.000003418 0.000002702 0.000002973 33 1 -0.000002361 0.000000518 0.000001235 34 1 0.000001108 0.000001135 -0.000000851 35 1 0.000000656 -0.000002124 -0.000001468 36 1 -0.000001116 -0.000003371 -0.000002275 37 1 -0.000001390 -0.000002231 -0.000001340 38 1 -0.000001400 -0.000001080 -0.000000474 39 1 0.000001358 0.000001909 0.000000829 40 1 0.000001316 0.000000676 0.000000139 41 1 0.000001638 0.000002098 0.000001103 42 1 0.000001848 0.000001533 0.000000373 43 1 0.000000420 -0.000000589 -0.000000333 44 1 -0.000001792 -0.000001506 0.000000407 45 1 -0.000001979 -0.000000938 -0.000000429 46 1 0.000002954 -0.000000204 -0.000000831 47 1 0.000003078 -0.000001449 -0.000001747 48 1 0.000002756 -0.000000585 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002536 RMS 0.000000548 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= -1.78D-10 DEPred=-4.45D-10 R= 4.01D-01 Trust test= 4.01D-01 RLast= 3.13D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00218 0.00313 0.00337 0.00451 0.00824 Eigenvalues --- 0.00969 0.01157 0.01381 0.01626 0.01651 Eigenvalues --- 0.01803 0.01886 0.02046 0.02064 0.02124 Eigenvalues --- 0.02132 0.02145 0.02168 0.02170 0.02178 Eigenvalues --- 0.02189 0.02201 0.02204 0.02217 0.02217 Eigenvalues --- 0.02227 0.02243 0.02244 0.02265 0.02352 Eigenvalues --- 0.02438 0.02482 0.02536 0.03178 0.04425 Eigenvalues --- 0.04593 0.04868 0.05021 0.05225 0.05540 Eigenvalues --- 0.05571 0.05642 0.05981 0.06607 0.06659 Eigenvalues --- 0.07292 0.08420 0.08440 0.09476 0.12440 Eigenvalues --- 0.14974 0.15671 0.15891 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16019 Eigenvalues --- 0.16033 0.16093 0.16190 0.16739 0.17136 Eigenvalues --- 0.19069 0.19551 0.20539 0.22032 0.22406 Eigenvalues --- 0.22755 0.23035 0.23462 0.23525 0.23859 Eigenvalues --- 0.24132 0.24654 0.24843 0.24967 0.25012 Eigenvalues --- 0.25037 0.25252 0.25752 0.25873 0.26269 Eigenvalues --- 0.28190 0.28851 0.29793 0.30215 0.30544 Eigenvalues --- 0.31298 0.33244 0.34444 0.34494 0.34545 Eigenvalues --- 0.34634 0.34684 0.34848 0.34988 0.35292 Eigenvalues --- 0.35361 0.35392 0.35401 0.35433 0.35456 Eigenvalues --- 0.35677 0.35896 0.35914 0.36439 0.36721 Eigenvalues --- 0.40287 0.41130 0.41696 0.42152 0.42354 Eigenvalues --- 0.43255 0.43642 0.45265 0.45445 0.46492 Eigenvalues --- 0.46655 0.46833 0.46932 0.47109 0.47360 Eigenvalues --- 0.47743 0.47859 0.48975 0.49882 0.52388 Eigenvalues --- 0.53327 0.54154 0.54694 0.56280 0.59814 Eigenvalues --- 0.64423 0.67900 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.93126518D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88374 0.11626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 -0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 -0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 -0.00000 -0.00000 -0.00000 2.65342 R6 1.84821 -0.00000 0.00000 -0.00000 -0.00000 1.84821 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 -0.00000 0.00000 0.00000 2.54228 R9 2.72429 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 -0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 -0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 -0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 -0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95370 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 -0.00000 0.00000 0.00000 2.87281 R23 2.89690 0.00000 -0.00000 0.00000 0.00000 2.89690 R24 2.83798 0.00000 -0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 -0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R34 2.65078 0.00000 -0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R37 2.65099 0.00000 -0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64928 R40 2.62041 0.00000 -0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 -0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 -0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 0.00000 0.00000 2.63025 R49 2.04969 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 -0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 -0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 -0.00000 0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 -0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 -0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 0.00000 2.01140 A10 2.12120 -0.00000 -0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 -0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 0.00000 -0.00000 2.14381 A14 2.21170 0.00000 0.00000 0.00000 0.00000 2.21170 A15 1.94251 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A16 1.90452 0.00000 -0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 -0.00000 0.00000 0.00000 1.86471 A18 1.93400 0.00000 -0.00000 0.00000 0.00000 1.93400 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91802 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91753 -0.00000 0.00000 -0.00000 -0.00000 1.91753 A22 1.93017 0.00000 -0.00000 0.00001 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91118 0.00000 -0.00000 0.00000 0.00000 1.91118 A25 1.90180 -0.00000 -0.00000 -0.00000 -0.00000 1.90179 A26 1.93006 -0.00000 0.00000 -0.00001 -0.00001 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 -0.00000 0.00000 0.00000 1.91435 A29 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92975 -0.00000 -0.00000 -0.00000 -0.00000 1.92974 A35 1.92805 -0.00000 -0.00000 -0.00000 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0.00038 D115 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 -0.00000 0.00000 0.00000 3.13108 D122 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 -0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.358528D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980037 6.701049 2 9 0 -2.023379 10.794008 2.825005 3 9 0 2.453668 9.489776 0.045757 4 8 0 1.048728 8.394748 4.496558 5 7 0 1.085615 11.151023 5.101066 6 7 0 2.099174 10.864260 5.943917 7 7 0 2.720068 12.465462 4.469988 8 7 0 -0.528358 7.361654 6.474604 9 7 0 3.815259 4.274182 11.918036 10 6 0 3.051921 11.679450 5.526701 11 6 0 1.474311 12.097781 4.227887 12 6 0 -0.145483 10.401974 5.141277 13 6 0 -0.085827 9.166861 4.199567 14 6 0 -1.387692 8.318525 4.368465 15 6 0 -1.373735 7.096054 3.443595 16 6 0 -1.518345 7.871256 5.796143 17 6 0 -2.201464 7.295587 8.058550 18 6 0 -0.887479 7.036876 7.762697 19 6 0 3.017579 4.745681 11.214963 20 6 0 0.113070 6.454858 8.663758 21 6 0 -0.089174 6.422554 10.051712 22 6 0 0.858110 5.860043 10.892436 23 6 0 2.036344 5.324080 10.351616 24 6 0 2.254286 5.358954 8.967163 25 6 0 1.297590 5.920712 8.135305 26 6 0 0.057080 9.646509 2.764086 27 6 0 1.197657 9.329753 2.026577 28 6 0 1.341961 9.809645 0.732642 29 6 0 0.382628 10.608172 0.125794 30 6 0 -0.760654 10.930795 0.851134 31 6 0 -0.902503 10.449393 2.143534 32 1 0 4.019791 11.711758 6.008289 33 1 0 0.825559 12.483235 3.454306 34 1 0 0.860969 7.951805 5.348079 35 1 0 -2.244082 8.951519 4.121470 36 1 0 -2.739453 7.102573 8.976091 37 1 0 -0.985656 6.857119 10.482788 38 1 0 0.698400 5.840245 11.965572 39 1 0 3.167609 4.943996 8.553188 40 1 0 1.457838 5.943403 7.062748 41 1 0 1.969189 8.714712 2.473001 42 1 0 0.530427 10.966657 -0.887179 43 1 0 -1.543301 11.551538 0.427774 44 1 0 -0.972236 11.058479 4.867399 45 1 0 -0.283422 10.075678 6.173368 46 1 0 -0.493024 6.482793 3.647107 47 1 0 -2.268685 6.487750 3.597699 48 1 0 -1.344298 7.409092 2.396678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733294 5.428553 0.000000 4 O 4.625049 4.241271 4.794014 0.000000 5 N 5.410560 3.869593 5.494311 2.822028 0.000000 6 N 5.903571 5.169912 6.066561 3.049061 1.349049 7 N 7.600617 5.291504 5.338492 4.400545 2.190307 8 N 2.553942 5.228357 7.399423 2.732609 4.341755 9 N 9.345731 12.620659 13.038687 8.928107 10.060466 10 C 7.186191 5.817374 5.932396 3.982869 2.080087 11 C 6.561666 3.987698 5.025042 3.737080 1.345317 12 C 4.052623 3.007540 5.792410 2.422965 1.441628 13 C 4.016803 2.879433 4.879287 1.404129 2.474242 14 C 2.853414 2.985696 5.900312 2.440976 3.831057 15 C 3.744860 3.805201 5.650152 2.943410 5.023781 16 C 1.736078 4.198237 7.173801 2.924522 4.245068 17 C 1.715362 6.297671 9.523107 4.945674 5.866514 18 C 2.542094 6.307703 8.759632 4.032416 5.282385 19 C 8.185282 11.505864 12.148069 7.894874 9.063147 20 C 3.980492 7.581799 9.431811 4.690862 5.974327 21 C 4.701272 8.664643 10.770006 6.003674 6.946038 22 C 6.075835 9.885870 11.548645 6.882464 7.847687 23 C 6.760517 10.151420 11.123754 6.684765 7.900976 24 C 6.290483 9.250099 9.833358 5.536761 7.061201 25 C 4.973156 7.935813 8.917147 4.407183 6.050429 26 C 5.253353 2.376715 3.627328 2.356211 2.963599 27 C 6.423290 3.627203 2.350919 2.645226 3.575200 28 C 7.601757 4.083193 1.345369 4.031747 4.576913 29 C 7.845749 3.620655 2.355085 4.944342 5.053930 30 C 6.922786 2.347201 3.613452 4.795260 4.638872 31 C 5.590271 1.356291 4.072520 3.683149 3.632064 32 H 7.976597 6.891696 6.552995 4.702670 3.121998 33 H 6.739730 3.371343 4.819724 4.225141 2.134065 34 H 4.087425 4.771108 5.746013 0.978028 3.216593 35 H 2.857148 2.263691 6.242596 3.360548 4.109052 36 H 2.451845 7.209391 10.602741 6.007183 6.785051 37 H 4.427609 8.672809 11.300064 6.506764 7.189625 38 H 6.778055 10.746991 12.588965 7.901543 8.687677 39 H 7.115986 9.694383 9.672135 5.731805 7.401286 40 H 4.910683 7.321592 7.925062 3.572365 5.577280 41 H 6.562668 4.515305 2.593638 2.245976 3.690940 42 H 8.884613 4.509107 2.598154 5.988988 6.016752 43 H 7.363407 2.559501 4.513597 5.765322 5.376920 44 H 4.115148 2.312190 6.119304 3.364117 2.073141 45 H 3.468125 3.841222 6.736658 2.722470 2.044618 46 H 4.222899 4.648054 5.540276 2.598872 5.137944 47 H 3.519461 4.381905 6.627901 3.930626 5.937808 48 H 4.645590 3.478832 4.927537 3.332804 5.217302 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410647 6.373352 0.000000 9 N 9.058928 11.125193 7.617771 0.000000 10 C 1.321488 1.358154 5.688610 9.811720 0.000000 11 C 2.203812 1.321254 5.611535 11.217270 2.085851 12 C 2.428255 3.594439 3.341841 9.958000 3.464663 13 C 3.270802 4.339002 2.937755 9.936375 4.233184 14 C 4.595765 5.837901 2.467768 10.021149 5.687486 15 C 5.701936 6.829585 3.157882 10.329800 6.703229 16 C 4.697484 6.389800 1.303870 8.880532 5.955021 17 C 5.975164 7.989171 2.304893 7.760507 7.295654 18 C 5.184297 7.302457 1.376093 6.856753 6.486297 19 C 8.128001 10.255643 6.472093 1.163149 8.968537 20 C 5.548421 7.778914 2.454812 5.389979 6.765674 21 C 6.433630 8.692768 3.724311 4.831487 7.614273 22 C 7.146346 9.399270 4.867686 3.508780 8.213977 23 C 7.079926 9.276872 5.075492 2.592392 8.043751 24 C 6.282712 8.422825 4.238722 3.510131 7.240281 25 C 5.466569 7.634902 2.858028 4.833092 6.560911 26 C 3.970440 4.236520 4.396731 11.259689 4.553456 27 C 4.302673 4.256837 5.161152 11.412782 4.605458 28 C 5.370565 4.787515 6.516202 12.722877 5.422466 29 C 6.071463 5.271165 7.188683 13.818805 6.119033 30 C 5.841189 5.250403 6.664544 13.701307 6.079239 31 C 4.860564 4.753939 5.332193 12.487249 5.347553 32 H 2.100278 2.150284 6.310826 9.501815 1.081547 33 H 3.231306 2.149672 6.098023 12.163946 3.146042 34 H 3.220337 4.959878 1.883498 8.088083 4.327530 35 H 5.083676 6.091965 3.317924 10.926094 6.120779 36 H 6.837886 8.880986 3.348657 7.721339 8.147768 37 H 6.795198 9.018850 4.065614 5.637400 8.007478 38 H 7.966381 10.206097 5.828409 3.488498 9.005245 39 H 6.557391 8.570021 4.881163 3.491462 7.385076 40 H 5.087035 7.131120 2.510443 5.649562 6.148396 41 H 4.084692 4.315078 4.907274 10.598819 4.391704 42 H 7.009659 5.978310 8.265163 14.817317 6.928482 43 H 6.645887 5.945676 7.426264 14.618488 6.865237 44 H 3.260394 3.971227 4.055447 10.893038 4.124818 45 H 2.520174 4.199229 2.741653 9.135521 3.756964 46 H 5.584987 6.840572 2.961146 9.583712 6.565421 47 H 6.613379 7.834641 3.474051 10.542404 7.680082 48 H 6.031467 6.810621 4.159025 11.274082 6.881842 11 12 13 14 15 11 C 0.000000 12 C 2.516699 0.000000 13 C 3.320410 1.554310 0.000000 14 C 4.742742 2.545797 1.563028 0.000000 15 C 5.808937 3.914056 2.553124 1.532975 0.000000 16 C 5.411001 2.952648 2.505944 1.501793 2.481195 17 C 7.158657 4.731509 4.782190 3.914761 4.692841 18 C 6.609516 4.329698 4.227929 3.662465 4.346791 19 C 10.259351 8.881907 8.854024 8.890791 9.230496 20 C 7.305650 5.296645 5.227191 4.916816 5.465512 21 C 8.280678 6.320706 6.463655 6.130265 6.765420 22 C 9.149060 7.396767 7.524663 7.324613 7.873632 23 C 9.148714 7.595591 7.557664 7.515904 7.905016 24 C 8.275318 6.769663 6.535002 6.570470 6.832997 25 C 7.311315 5.579280 5.285959 5.210502 5.525355 26 C 3.187475 2.502558 1.520227 2.534747 3.002296 27 C 3.547433 3.557392 2.528982 3.631949 3.689092 28 C 4.179692 4.690353 3.804119 4.784732 4.699771 29 C 4.498653 5.047424 4.346545 5.135833 5.140777 30 C 4.214189 4.366167 3.844328 4.425918 4.669257 31 C 3.565242 3.092214 2.557170 3.118706 3.627271 32 H 3.130226 4.451601 5.157914 6.591202 7.548013 33 H 1.080685 2.849638 3.519143 4.804058 5.818824 34 H 4.338218 2.656885 1.921422 2.480041 3.058311 35 H 4.872036 2.747352 2.170377 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953384 5.698574 37 H 8.522897 6.465573 6.754515 6.299388 7.053930 38 H 9.981511 8.251819 8.484823 8.258915 8.859734 39 H 8.529486 7.239284 6.882692 7.046284 7.166805 40 H 6.775919 5.112880 4.579453 4.582293 4.737581 41 H 3.843135 3.799788 2.721867 3.875358 3.838912 42 H 5.322994 6.092455 5.430840 6.189797 6.112528 43 H 4.883157 5.049011 4.694394 5.099572 5.382867 44 H 2.733993 1.090655 2.193157 2.815828 4.229566 45 H 3.311106 1.091196 2.181945 2.750395 4.185522 46 H 5.977943 4.208718 2.770423 2.165802 1.092317 47 H 6.773449 4.712937 3.507814 2.173009 1.093032 48 H 5.769029 4.234067 2.814944 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610853 5.693610 0.000000 20 C 3.590392 2.535778 1.466886 4.226832 0.000000 21 C 4.717111 3.032598 2.500854 3.717119 1.402983 22 C 5.971994 4.410520 3.771906 2.451353 2.424024 23 C 6.314765 5.206151 4.264377 1.429243 2.797589 24 C 5.531706 4.942654 3.759899 2.451801 2.424431 25 C 4.147986 3.760259 2.481770 3.717977 1.402733 26 C 3.850565 6.217653 5.717385 10.207839 6.707898 27 C 4.869651 7.216409 6.519828 10.428436 7.313927 28 C 6.130069 8.517352 7.879107 11.761398 8.698700 29 C 6.577025 8.976601 8.525821 12.817232 9.498395 30 C 5.864127 8.199849 7.934003 12.646724 9.046243 31 C 4.513047 6.827972 6.574229 11.410091 7.713690 32 H 6.742805 7.900010 7.000984 8.754434 7.067460 33 H 5.678770 7.567933 7.152591 11.175978 7.999210 34 H 2.422474 4.141953 3.118421 7.024993 3.714018 35 H 2.120894 4.271361 4.331832 9.782218 5.694020 36 H 3.491998 1.081003 2.215051 6.611422 2.941764 37 H 4.824612 2.747249 2.727791 4.584773 2.162842 38 H 6.863004 5.078588 4.648773 2.672092 3.409155 39 H 6.174813 5.882312 4.631280 2.673366 3.409566 40 H 3.765444 4.026228 2.680694 4.594368 2.152491 41 H 4.890560 7.113833 6.241520 9.657858 6.846721 42 H 7.644983 10.048187 9.605936 13.832871 10.571231 43 H 6.508800 8.762137 8.637904 13.545655 9.826044 44 H 3.364400 5.084663 4.956130 9.801102 6.064945 45 H 2.554762 3.868036 3.482121 8.045070 4.412435 46 H 2.756350 4.800024 4.171413 8.521405 5.053209 47 H 2.703749 4.533907 4.422271 9.434093 5.598107 48 H 3.435149 5.727513 5.398276 10.192246 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970242 9.002724 8.953853 7.854234 6.653601 27 C 8.631948 9.526680 9.276588 8.065695 6.996292 28 C 10.018263 10.911227 10.636123 9.404697 8.362128 29 C 10.782664 11.776731 11.628578 10.451182 9.325326 30 C 10.267704 11.364887 11.380580 10.295883 9.077249 31 C 8.911577 10.035196 10.113271 9.079636 7.826281 32 H 7.823589 8.251890 7.975022 7.227037 6.743203 33 H 9.005240 9.959593 10.014608 9.120758 8.074730 34 H 5.036421 5.925822 5.772506 4.664974 3.476292 35 H 6.797577 8.063919 8.384216 7.524797 6.151430 36 H 2.939960 4.261305 5.278574 5.289396 4.289689 37 H 1.085520 2.135754 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877258 3.396304 2.145391 1.084699 41 H 8.180935 8.959381 8.577497 7.315499 6.349737 42 H 11.861370 12.843061 12.665582 11.468482 10.366065 43 H 11.001870 12.151915 12.250621 11.211196 9.959061 44 H 7.010613 8.165474 8.485960 7.726777 6.498305 45 H 5.331472 6.429951 6.739195 6.040921 4.859272 46 H 6.417607 7.396497 7.258840 6.092103 4.864787 47 H 6.812401 7.961410 8.093380 7.110738 5.799114 48 H 7.819727 8.912241 8.891403 7.766861 6.490507 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409211 1.387584 0.000000 29 C 2.826900 2.431379 1.387887 0.000000 30 C 2.444886 2.789262 2.385793 1.391868 0.000000 31 C 1.396606 2.382843 2.727181 2.397509 1.386423 32 H 5.522064 5.430693 6.214601 7.003615 7.075225 33 H 3.018937 3.481568 3.849962 3.845912 3.420913 34 H 3.193004 3.611713 4.998518 5.878550 5.632633 35 H 2.760588 4.046875 5.008017 5.060586 4.100389 36 H 7.271947 8.291979 9.588568 10.018202 9.197057 37 H 8.273231 9.076799 10.449907 11.099997 10.460126 38 H 9.978290 10.545594 11.931011 12.767662 12.311510 39 H 8.081009 8.106308 9.389807 10.529007 10.516399 40 H 5.844109 6.074379 7.418322 8.428374 8.269216 41 H 2.146890 1.082974 2.149684 3.407602 3.872147 42 H 3.911341 3.408024 2.149671 1.084652 2.165620 43 H 3.413021 3.873673 3.384061 2.165717 1.084938 44 H 2.734425 3.970793 4.900134 4.951894 4.023861 45 H 3.453018 4.466080 5.684553 6.107400 5.411576 46 H 3.330381 3.686421 4.788447 5.494103 5.260591 47 H 4.010219 4.749835 5.681576 6.005120 5.436766 48 H 2.665499 3.207405 3.968332 4.286409 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384268 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429095 4.954925 4.911362 0.000000 35 H 2.820583 7.100360 4.726607 3.485015 0.000000 36 H 7.826840 8.702863 8.494171 5.181381 5.218366 37 H 9.080446 8.285117 9.183313 5.565393 6.814435 38 H 10.967204 8.999751 10.797552 6.948117 8.936899 39 H 9.378639 7.280476 9.398080 4.963893 8.061436 40 H 7.076286 6.399173 7.496001 2.707402 5.603935 41 H 3.371095 5.068088 4.058647 3.174311 4.530472 42 H 3.392061 7.763912 4.608211 6.933760 6.070028 43 H 2.137564 7.881359 3.954675 6.553471 4.571059 44 H 2.792004 5.162242 2.694221 3.639109 2.571631 45 H 4.094201 4.606697 3.797297 2.549817 3.052574 46 H 4.261727 7.299504 6.146636 2.623852 3.063630 47 H 4.435726 8.523271 6.748389 3.873245 2.518948 48 H 3.082645 7.767247 5.619055 3.724044 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325121 0.000000 38 H 4.727505 2.463478 0.000000 39 H 6.303307 4.963165 4.306347 0.000000 40 H 4.756239 4.301420 4.962365 2.478617 0.000000 41 H 8.189047 8.737188 9.999318 7.254184 5.385853 42 H 11.086359 12.184538 13.838408 11.504247 9.449578 43 H 9.710705 11.110889 13.067704 11.483668 9.191349 44 H 5.971064 7.013145 8.966886 8.252894 6.073617 45 H 4.767253 5.424330 7.242409 6.626259 4.571507 46 H 5.816239 6.863625 8.427883 6.311716 3.970316 47 H 5.433851 7.013349 8.901919 7.516205 5.117603 48 H 6.732688 8.112858 9.909471 8.021010 5.636703 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458516 5.948243 4.503276 0.000000 45 H 4.540837 7.162927 6.064430 1.773674 0.000000 46 H 3.524554 6.458501 6.095848 4.759796 4.397129 47 H 4.917712 6.928908 6.018019 4.917773 4.842373 48 H 3.562256 5.191780 4.590866 4.422773 4.743367 46 47 48 46 H 0.000000 47 H 1.776355 0.000000 48 H 1.773772 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373403886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829493575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000004 -0.000006 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1357 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2772 366. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000003138 -0.000002399 2 9 -0.000000980 -0.000001387 -0.000000393 3 9 0.000001460 0.000003246 0.000002026 4 8 0.000000274 0.000000902 0.000001341 5 7 -0.000001229 -0.000000693 0.000001302 6 7 -0.000003584 0.000001840 0.000001934 7 7 -0.000003568 0.000002697 0.000002734 8 7 0.000001292 -0.000001351 -0.000000533 9 7 0.000000360 0.000001498 0.000001512 10 6 -0.000002700 0.000002216 0.000001260 11 6 -0.000001310 0.000002232 0.000000847 12 6 -0.000001427 0.000000420 0.000000615 13 6 0.000000323 -0.000001021 0.000000055 14 6 0.000000590 -0.000001224 -0.000001290 15 6 0.000002630 -0.000001732 -0.000001925 16 6 0.000000087 -0.000000873 -0.000001125 17 6 -0.000000055 -0.000003009 -0.000001243 18 6 -0.000000337 -0.000001356 -0.000001586 19 6 -0.000000769 0.000001462 0.000000105 20 6 -0.000000049 -0.000000928 -0.000000779 21 6 -0.000000697 -0.000001536 -0.000000169 22 6 -0.000001346 -0.000000467 -0.000000046 23 6 0.000000567 0.000000216 0.000000223 24 6 0.000000957 0.000000834 0.000000550 25 6 0.000000751 0.000000355 -0.000000003 26 6 0.000000489 0.000000481 -0.000000037 27 6 0.000000756 0.000001731 0.000000746 28 6 0.000003164 0.000001664 -0.000000293 29 6 0.000000756 0.000001160 0.000001080 30 6 0.000000277 0.000000208 -0.000000396 31 6 0.000001227 -0.000000781 -0.000000680 32 1 -0.000003303 0.000002986 0.000002905 33 1 -0.000002408 0.000000613 0.000001198 34 1 0.000000344 0.000000970 -0.000000354 35 1 0.000000524 -0.000002076 -0.000001379 36 1 -0.000001009 -0.000003446 -0.000002218 37 1 -0.000001478 -0.000002272 -0.000001217 38 1 -0.000001422 -0.000001097 -0.000000433 39 1 0.000001330 0.000001884 0.000000866 40 1 0.000001314 0.000000629 0.000000153 41 1 0.000001642 0.000002073 0.000000997 42 1 0.000001674 0.000001541 0.000000515 43 1 0.000000376 -0.000000579 -0.000000450 44 1 -0.000001892 -0.000001183 0.000000050 45 1 -0.000001823 -0.000000935 -0.000000209 46 1 0.000002777 -0.000000293 -0.000000920 47 1 0.000002896 -0.000001734 -0.000001861 48 1 0.000002737 -0.000000744 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001075 RMS 0.000000237 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.94D-10 DEPred=-2.36D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.08D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00310 0.00350 0.00464 0.00823 Eigenvalues --- 0.00939 0.01134 0.01383 0.01541 0.01645 Eigenvalues --- 0.01803 0.01888 0.02048 0.02063 0.02124 Eigenvalues --- 0.02133 0.02151 0.02169 0.02170 0.02176 Eigenvalues --- 0.02192 0.02201 0.02204 0.02217 0.02218 Eigenvalues --- 0.02229 0.02241 0.02243 0.02266 0.02356 Eigenvalues --- 0.02450 0.02480 0.02544 0.03225 0.04463 Eigenvalues --- 0.04784 0.04851 0.05175 0.05434 0.05570 Eigenvalues --- 0.05640 0.05779 0.06114 0.06674 0.06963 Eigenvalues --- 0.07517 0.08429 0.08461 0.09429 0.12445 Eigenvalues --- 0.15141 0.15659 0.15812 0.15919 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16021 0.16051 0.16203 0.16679 0.17551 Eigenvalues --- 0.19126 0.19646 0.20627 0.22020 0.22154 Eigenvalues --- 0.22609 0.22956 0.23325 0.23521 0.23836 Eigenvalues --- 0.24135 0.24632 0.24942 0.24972 0.24995 Eigenvalues --- 0.25061 0.25324 0.25802 0.25838 0.26319 Eigenvalues --- 0.27119 0.28846 0.29638 0.30296 0.30413 Eigenvalues --- 0.31182 0.33267 0.34402 0.34508 0.34520 Eigenvalues --- 0.34640 0.34693 0.34846 0.34970 0.35293 Eigenvalues --- 0.35359 0.35387 0.35417 0.35436 0.35442 Eigenvalues --- 0.35678 0.35892 0.35914 0.36453 0.36774 Eigenvalues --- 0.39918 0.41034 0.41710 0.42293 0.42348 Eigenvalues --- 0.42949 0.43825 0.45346 0.45677 0.46290 Eigenvalues --- 0.46606 0.46865 0.47037 0.47175 0.47357 Eigenvalues --- 0.47746 0.47860 0.49020 0.49745 0.52389 Eigenvalues --- 0.52812 0.53961 0.54331 0.56100 0.59431 Eigenvalues --- 0.64043 0.67432 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.03849924D-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= 2.54166552D-03 Quartic linear search produced a step of 0.00428. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 -0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 -0.00000 -0.00000 2.65342 R6 1.84821 -0.00000 -0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 -0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 -0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 -0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 -0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89690 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 -0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 -0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R39 2.64928 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 -0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 -0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 -0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 -0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 -0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 -0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 -0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 -0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21170 0.00000 0.00000 0.00000 0.00000 2.21170 A15 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93400 0.00000 0.00000 0.00000 0.00000 1.93400 A19 1.91802 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A20 1.89830 -0.00000 -0.00000 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1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 -0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 -0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 -0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 -0.00000 -0.00000 -0.00000 2.11589 A49 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 -0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 -0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10279 -0.00000 -0.00000 -0.00001 -0.00001 -3.10280 D102 0.03132 -0.00000 -0.00000 -0.00001 -0.00001 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00001 0.00001 -0.02886 D106 3.10133 0.00000 0.00000 0.00001 0.00001 3.10134 D107 -3.13149 0.00000 -0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 -0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.848206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980038 6.701043 2 9 0 -2.023373 10.794018 2.825022 3 9 0 2.453633 9.489762 0.045721 4 8 0 1.048734 8.394751 4.496555 5 7 0 1.085627 11.151015 5.101070 6 7 0 2.099170 10.864257 5.943941 7 7 0 2.720094 12.465445 4.470010 8 7 0 -0.528351 7.361659 6.474603 9 7 0 3.815249 4.274187 11.918048 10 6 0 3.051928 11.679437 5.526731 11 6 0 1.474340 12.097768 4.227891 12 6 0 -0.145475 10.401976 5.141273 13 6 0 -0.085821 9.166863 4.199562 14 6 0 -1.387685 8.318527 4.368461 15 6 0 -1.373730 7.096053 3.443592 16 6 0 -1.518338 7.871262 5.796140 17 6 0 -2.201462 7.295588 8.058545 18 6 0 -0.887476 7.036880 7.762695 19 6 0 3.017573 4.745687 11.214972 20 6 0 0.113071 6.454863 8.663758 21 6 0 -0.089189 6.422534 10.051710 22 6 0 0.858093 5.860023 10.892436 23 6 0 2.036342 5.324087 10.351622 24 6 0 2.254300 5.358987 8.967172 25 6 0 1.297606 5.920744 8.135312 26 6 0 0.057080 9.646510 2.764079 27 6 0 1.197646 9.329749 2.026557 28 6 0 1.341937 9.809637 0.732618 29 6 0 0.382599 10.608168 0.125781 30 6 0 -0.760673 10.930798 0.851134 31 6 0 -0.902507 10.449398 2.143537 32 1 0 4.019790 11.711743 6.008336 33 1 0 0.825601 12.483217 3.454297 34 1 0 0.860972 7.951814 5.348077 35 1 0 -2.244074 8.951520 4.121465 36 1 0 -2.739455 7.102573 8.976084 37 1 0 -0.985683 6.857077 10.482782 38 1 0 0.698369 5.840205 11.965570 39 1 0 3.167635 4.944050 8.553201 40 1 0 1.457867 5.943453 7.062758 41 1 0 1.969180 8.714705 2.472973 42 1 0 0.530389 10.966650 -0.887194 43 1 0 -1.543321 11.551544 0.427783 44 1 0 -0.972224 11.058485 4.867395 45 1 0 -0.283422 10.075675 6.173362 46 1 0 -0.493018 6.482794 3.647102 47 1 0 -2.268680 6.487749 3.597703 48 1 0 -1.344299 7.409089 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887524 0.000000 3 F 8.733289 5.428553 0.000000 4 O 4.625049 4.241267 4.794029 0.000000 5 N 5.410558 3.869589 5.494338 2.822018 0.000000 6 N 5.903557 5.169908 6.066620 3.049065 1.349048 7 N 7.600615 5.291515 5.338541 4.400534 2.190307 8 N 2.553942 5.228347 7.399430 2.732609 4.341743 9 N 9.345730 12.620651 13.038726 8.928114 10.060457 10 C 7.186180 5.817378 5.932462 3.982864 2.080086 11 C 6.561670 3.987706 5.025062 3.737064 1.345318 12 C 4.052625 3.007526 5.792422 2.422962 1.441627 13 C 4.016803 2.879428 4.879291 1.404128 2.474241 14 C 2.853414 2.985692 5.900305 2.440975 3.831055 15 C 3.744856 3.805208 5.650140 2.943413 5.023782 16 C 1.736078 4.198226 7.173800 2.924521 4.245060 17 C 1.715362 6.297658 9.523112 4.945676 5.866509 18 C 2.542094 6.307691 8.759642 4.032418 5.282375 19 C 8.185281 11.505855 12.148104 7.894879 9.063136 20 C 3.980491 7.581788 9.431829 4.690865 5.974317 21 C 4.701270 8.664638 10.770034 6.003687 6.946046 22 C 6.075833 9.885864 11.548679 6.882477 7.847693 23 C 6.760517 10.151411 11.123784 6.684770 7.900965 24 C 6.290484 9.250084 9.833378 5.536757 7.061171 25 C 4.973157 7.935797 8.917161 4.407176 6.050396 26 C 5.253351 2.376714 3.627328 2.356216 2.963608 27 C 6.423288 3.627202 2.350919 2.645239 3.575219 28 C 7.601752 4.083194 1.345368 4.031760 4.576937 29 C 7.845738 3.620655 2.355084 4.944351 5.053952 30 C 6.922774 2.347202 3.613452 4.795266 4.638887 31 C 5.590262 1.356292 4.072519 3.683152 3.632072 32 H 7.976580 6.891700 6.553077 4.702668 3.121996 33 H 6.739740 3.371355 4.819715 4.225120 2.134066 34 H 4.087422 4.771098 5.746027 0.978027 3.216576 35 H 2.857148 2.263685 6.242583 3.360546 4.109052 36 H 2.451843 7.209376 10.602745 6.007186 6.785047 37 H 4.427606 8.672807 11.300096 6.506782 7.189649 38 H 6.778052 10.746989 12.589004 7.901560 8.687694 39 H 7.115987 9.694366 9.672152 5.731794 7.401242 40 H 4.910686 7.321572 7.925065 3.572345 5.577228 41 H 6.562671 4.515304 2.593638 2.245991 3.690957 42 H 8.884601 4.509108 2.598153 5.988998 6.016775 43 H 7.363391 2.559503 4.513597 5.765327 5.376932 44 H 4.115154 2.312172 6.119308 3.364115 2.073142 45 H 3.468120 3.841201 6.736671 2.722467 2.044617 46 H 4.222898 4.648059 5.540266 2.598875 5.137940 47 H 3.519452 4.381913 6.627888 3.930627 5.937805 48 H 4.645584 3.478846 4.927522 3.332812 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263145 0.000000 8 N 4.410630 6.373336 0.000000 9 N 9.058913 11.125168 7.617772 0.000000 10 C 1.321488 1.358154 5.688591 9.811694 0.000000 11 C 2.203813 1.321253 5.611525 11.217254 2.085850 12 C 2.428253 3.594439 3.341838 9.958003 3.464661 13 C 3.270809 4.339003 2.937755 9.936381 4.233188 14 C 4.595763 5.837902 2.467769 10.021152 5.687484 15 C 5.701942 6.829590 3.157885 10.329804 6.703233 16 C 4.697470 6.389792 1.303871 8.880533 5.955007 17 C 5.975147 7.989163 2.304895 7.760505 7.295638 18 C 5.184277 7.302442 1.376094 6.856753 6.486276 19 C 8.127984 10.255616 6.472093 1.163149 8.968509 20 C 5.548401 7.778894 2.454813 5.389979 6.765649 21 C 6.433629 8.692768 3.724314 4.831485 7.614268 22 C 7.146344 9.399266 4.867688 3.508780 8.213969 23 C 7.079907 9.276846 5.075493 2.592391 8.043722 24 C 6.282674 8.422778 4.238720 3.510131 7.240231 25 C 5.466528 7.634856 2.858026 4.833092 6.560860 26 C 3.970461 4.236536 4.396733 11.259701 4.553478 27 C 4.302716 4.256866 5.161158 11.412807 4.605499 28 C 5.370615 4.787560 6.516208 12.722906 5.422521 29 C 6.071506 5.271213 7.188684 13.818826 6.119084 30 C 5.841216 5.250442 6.664542 13.701318 6.079276 31 C 4.860581 4.753963 5.332190 12.487255 5.347575 32 H 2.100277 2.150284 6.310802 9.501778 1.081547 33 H 3.231305 2.149672 6.098015 12.163932 3.146041 34 H 3.220327 4.959859 1.883497 8.088091 4.327514 35 H 5.083675 6.091971 3.317924 10.926096 6.120780 36 H 6.837869 8.880978 3.348658 7.721339 8.147751 37 H 6.795210 9.018869 4.065619 5.637399 8.007490 38 H 7.966389 10.206106 5.828412 3.488497 9.005250 39 H 6.557340 8.569955 4.881160 3.491463 7.385009 40 H 5.086976 7.131054 2.510438 5.649562 6.148327 41 H 4.084739 4.315099 4.907284 10.598850 4.391745 42 H 7.009705 5.978363 8.265164 14.817341 6.928539 43 H 6.645909 5.945715 7.426259 14.618495 6.865271 44 H 3.260390 3.971230 4.055448 10.893040 4.124816 45 H 2.520166 4.199228 2.741645 9.135524 3.756959 46 H 5.584991 6.840569 2.961151 9.583719 6.565421 47 H 6.613378 7.834643 3.474049 10.542400 7.680081 48 H 6.031481 6.810635 4.159028 11.274090 6.881856 11 12 13 14 15 11 C 0.000000 12 C 2.516701 0.000000 13 C 3.320408 1.554311 0.000000 14 C 4.742743 2.545797 1.563027 0.000000 15 C 5.808939 3.914058 2.553126 1.532977 0.000000 16 C 5.410996 2.952645 2.505943 1.501793 2.481197 17 C 7.158657 4.731512 4.782192 3.914762 4.692840 18 C 6.609508 4.329698 4.227931 3.662465 4.346791 19 C 10.259335 8.881908 8.854029 8.890793 9.230499 20 C 7.305638 5.296645 5.227194 4.916818 5.465513 21 C 8.280687 6.320721 6.463667 6.130269 6.765419 22 C 9.149065 7.396780 7.524675 7.324617 7.873632 23 C 9.148698 7.595592 7.557668 7.515906 7.905019 24 C 8.275282 6.769650 6.534998 6.570471 6.833004 25 C 7.311279 5.579264 5.285952 5.210501 5.525361 26 C 3.187481 2.502560 1.520228 2.534744 3.002297 27 C 3.547444 3.557401 2.528985 3.631945 3.689086 28 C 4.179713 4.690363 3.804123 4.784726 4.699763 29 C 4.498679 5.047429 4.346546 5.135825 5.140769 30 C 4.214212 4.366167 3.844328 4.425912 4.669255 31 C 3.565257 3.092211 2.557168 3.118701 3.627274 32 H 3.130226 4.451598 5.157919 6.591199 7.548017 33 H 1.080685 2.849639 3.519135 4.804058 5.818823 34 H 4.338199 2.656877 1.921418 2.480038 3.058314 35 H 4.872043 2.747352 2.170375 1.093201 2.158649 36 H 8.077956 5.685117 5.841081 4.953384 5.698571 37 H 8.522923 6.465599 6.754533 6.299394 7.053927 38 H 9.981528 8.251839 8.484839 8.258921 8.859732 39 H 8.529434 7.239262 6.882681 7.046282 7.166814 40 H 6.775864 5.112850 4.579436 4.582290 4.737593 41 H 3.843139 3.799800 2.721871 3.875355 3.838904 42 H 5.323022 6.092460 5.430841 6.189788 6.112520 43 H 4.883181 5.049007 4.694393 5.099565 5.382868 44 H 2.733999 1.090655 2.193159 2.815833 4.229572 45 H 3.311109 1.091196 2.181943 2.750389 4.185518 46 H 5.977938 4.208719 2.770423 2.165803 1.092317 47 H 6.773452 4.712937 3.507814 2.173009 1.093032 48 H 5.769037 4.234072 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590392 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424025 23 C 6.314766 5.206150 4.264377 1.429242 2.797590 24 C 5.531706 4.942656 3.759900 2.451800 2.424431 25 C 4.147986 3.760261 2.481771 3.717977 1.402734 26 C 3.850564 6.217654 5.717387 10.207849 6.707903 27 C 4.869652 7.216414 6.519836 10.428458 7.313940 28 C 6.130067 8.517355 7.879115 11.761423 8.698713 29 C 6.577019 8.976597 8.525822 12.817250 9.498402 30 C 5.864120 8.199841 7.933999 12.646733 9.046243 31 C 4.513041 6.827966 6.574226 11.410095 7.713689 32 H 6.742788 7.899985 7.000956 8.754395 7.067427 33 H 5.678768 7.567939 7.152587 11.175964 7.999202 34 H 2.422471 4.141953 3.118422 7.025000 3.714022 35 H 2.120894 4.271362 4.331832 9.782219 5.694020 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824614 2.747241 2.727792 4.584772 2.162842 38 H 6.863006 5.078583 4.648773 2.672092 3.409155 39 H 6.174812 5.882314 4.631281 2.673366 3.409566 40 H 3.765443 4.026233 2.680695 4.594367 2.152491 41 H 4.890564 7.113843 6.241533 9.657886 6.846740 42 H 7.644976 10.048182 9.605936 13.832891 10.571238 43 H 6.508791 8.762126 8.637897 13.545659 9.826041 44 H 3.364402 5.084669 4.956133 9.801104 6.064947 45 H 2.554751 3.868033 3.482117 8.045071 4.412433 46 H 2.756354 4.800026 4.171416 8.521411 5.053213 47 H 2.703747 4.533899 4.422265 9.434089 5.598101 48 H 3.435150 5.727511 5.398277 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970256 9.002738 8.953861 7.854235 6.653599 27 C 8.631971 9.526705 9.276607 8.065706 6.996299 28 C 10.018286 10.911254 10.636145 9.404710 8.362137 29 C 10.782679 11.776749 11.628594 10.451189 9.325329 30 C 10.267713 11.364898 11.380587 10.295883 9.077246 31 C 8.911583 10.035203 10.113274 9.079632 7.826274 32 H 7.823575 8.251873 7.974983 7.226976 6.743144 33 H 9.005252 9.959601 10.014595 9.120725 8.074697 34 H 5.036434 5.925834 5.772513 4.664972 3.476287 35 H 6.797581 8.063923 8.384217 7.524796 6.151429 36 H 2.939955 4.261301 5.278575 5.289401 4.289695 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180965 8.959413 8.577523 7.315515 6.349749 42 H 11.861386 12.843080 12.665599 11.468491 10.366070 43 H 11.001873 12.151920 12.250624 11.211194 9.959055 44 H 7.010629 8.165488 8.485961 7.726766 6.498292 45 H 5.331487 6.429964 6.739195 6.040907 4.859254 46 H 6.417609 7.396500 7.258846 6.092114 4.864798 47 H 6.812389 7.961399 8.093377 7.110742 5.799119 48 H 7.819728 8.912244 8.891408 7.766870 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826900 2.431379 1.387887 0.000000 30 C 2.444887 2.789263 2.385794 1.391868 0.000000 31 C 1.396605 2.382842 2.727181 2.397508 1.386423 32 H 5.522089 5.430742 6.214668 7.003676 7.075269 33 H 3.018929 3.481554 3.849957 3.845917 3.420925 34 H 3.193006 3.611724 4.998529 5.878557 5.632634 35 H 2.760582 4.046866 5.008006 5.060571 4.100375 36 H 7.271948 8.291984 9.588571 10.018197 9.197048 37 H 8.273250 9.076826 10.449934 11.100015 10.460137 38 H 9.978309 10.545624 11.931043 12.767685 12.311524 39 H 8.081004 8.106313 9.389816 10.529011 10.516396 40 H 5.844098 6.074375 7.418321 8.428369 8.269207 41 H 2.146889 1.082974 2.149685 3.407602 3.872147 42 H 3.911341 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734424 3.970796 4.900137 4.951891 4.023855 45 H 3.453018 4.466090 5.684563 6.107402 5.411572 46 H 3.330381 3.686416 4.788441 5.494098 5.260590 47 H 4.010219 4.749829 5.681568 6.005112 5.436764 48 H 2.665502 3.207398 3.968323 4.286402 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384293 0.000000 33 H 2.973360 4.161866 0.000000 34 H 4.429092 4.954911 4.911340 0.000000 35 H 2.820574 7.100360 4.726616 3.485011 0.000000 36 H 7.826833 8.702837 8.494179 5.181382 5.218365 37 H 9.080457 8.285120 9.183343 5.565409 6.814441 38 H 10.967215 8.999747 10.797572 6.948133 8.936904 39 H 9.378631 7.280398 9.398031 4.963886 8.061433 40 H 7.076273 6.399096 7.495949 2.707384 5.603931 41 H 3.371094 5.068139 4.058627 3.174327 4.530465 42 H 3.392060 7.763982 4.608218 6.933767 6.070013 43 H 2.137564 7.881398 3.954693 6.553470 4.571046 44 H 2.791997 5.162238 2.694231 3.639102 2.571636 45 H 4.094194 4.606689 3.797301 2.549807 3.052567 46 H 4.261729 7.299505 6.146625 2.623857 3.063629 47 H 4.435728 8.523270 6.748390 3.873244 2.518948 48 H 3.082651 7.767263 5.619057 3.724050 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325107 0.000000 38 H 4.727498 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756247 4.301420 4.962365 2.478616 0.000000 41 H 8.189058 8.737221 9.999356 7.254193 5.385852 42 H 11.086353 12.184557 13.838432 11.504254 9.449574 43 H 9.710691 11.110895 13.067712 11.483663 9.191338 44 H 5.971069 7.013172 8.966907 8.252874 6.073591 45 H 4.767252 5.424357 7.242431 6.626237 4.571474 46 H 5.816240 6.863624 8.427885 6.311729 3.970333 47 H 5.433840 7.013330 8.901904 7.516216 5.117618 48 H 6.732684 8.112857 9.909472 8.021021 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458522 5.948241 4.503267 0.000000 45 H 4.540852 7.162930 6.064422 1.773672 0.000000 46 H 3.524546 6.458496 6.095849 4.759800 4.397126 47 H 4.917703 6.928899 6.018019 4.917778 4.842364 48 H 3.562246 5.191772 4.590869 4.422780 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773772 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329671 0.0738025 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0368973132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825063429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000029 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2254 852. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003067 -0.000002317 2 9 -0.000000624 -0.000001424 -0.000001175 3 9 0.000002147 0.000003101 0.000001556 4 8 0.000000727 0.000001084 -0.000000253 5 7 -0.000001863 0.000000849 0.000001037 6 7 -0.000002594 0.000001294 0.000001048 7 7 -0.000002843 0.000002323 0.000002407 8 7 0.000000583 -0.000000915 -0.000000508 9 7 0.000000018 0.000001751 0.000001178 10 6 -0.000002678 0.000002682 0.000002551 11 6 -0.000002358 0.000001092 0.000001354 12 6 -0.000001947 -0.000000212 0.000000310 13 6 0.000000149 0.000000246 -0.000000311 14 6 0.000000455 -0.000001738 -0.000001090 15 6 0.000002783 -0.000000988 -0.000001252 16 6 0.000000180 -0.000001567 -0.000001365 17 6 -0.000000431 -0.000002786 -0.000001801 18 6 0.000000030 -0.000001633 -0.000001226 19 6 -0.000000234 0.000001099 0.000000582 20 6 0.000000115 -0.000000955 -0.000000499 21 6 -0.000000813 -0.000001403 -0.000000681 22 6 -0.000000542 -0.000000812 -0.000000347 23 6 -0.000000071 0.000000542 0.000000251 24 6 0.000000873 0.000000824 0.000000811 25 6 0.000000646 0.000000316 0.000000078 26 6 0.000000670 0.000000058 0.000000432 27 6 0.000001094 0.000001543 0.000000871 28 6 0.000002039 0.000001762 0.000000889 29 6 0.000001133 0.000001197 0.000000586 30 6 0.000000476 0.000000068 -0.000000153 31 6 0.000000329 -0.000000310 -0.000000190 32 1 -0.000003122 0.000003164 0.000002827 33 1 -0.000002420 0.000000726 0.000001142 34 1 0.000000582 0.000000255 0.000000408 35 1 0.000000347 -0.000002032 -0.000001354 36 1 -0.000000790 -0.000003484 -0.000002216 37 1 -0.000001480 -0.000002247 -0.000001165 38 1 -0.000001413 -0.000001074 -0.000000416 39 1 0.000001278 0.000001862 0.000000903 40 1 0.000001296 0.000000652 0.000000074 41 1 0.000001691 0.000001995 0.000001024 42 1 0.000001557 0.000001543 0.000000628 43 1 0.000000333 -0.000000586 -0.000000494 44 1 -0.000001863 -0.000000992 -0.000000055 45 1 -0.000001628 -0.000000741 0.000000002 46 1 0.000002791 -0.000000378 -0.000000940 47 1 0.000002811 -0.000001921 -0.000001953 48 1 0.000002764 -0.000000766 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001080 RMS 0.000000156 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 18 DE= -1.96D-11 DEPred=-4.85D-11 R= 4.03D-01 Trust test= 4.03D-01 RLast= 7.80D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00316 0.00367 0.00469 0.00819 Eigenvalues --- 0.00947 0.01109 0.01397 0.01516 0.01649 Eigenvalues --- 0.01803 0.01888 0.02051 0.02063 0.02125 Eigenvalues --- 0.02133 0.02149 0.02169 0.02170 0.02176 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02219 Eigenvalues --- 0.02229 0.02241 0.02244 0.02273 0.02363 Eigenvalues --- 0.02463 0.02482 0.02552 0.03246 0.04466 Eigenvalues --- 0.04778 0.04837 0.05187 0.05454 0.05571 Eigenvalues --- 0.05627 0.05689 0.06072 0.06680 0.06827 Eigenvalues --- 0.07517 0.08420 0.08427 0.09476 0.12430 Eigenvalues --- 0.15082 0.15502 0.15740 0.15914 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16055 0.16155 0.16726 0.17717 Eigenvalues --- 0.19220 0.19447 0.20710 0.22000 0.22045 Eigenvalues --- 0.22571 0.22938 0.23317 0.23542 0.23898 Eigenvalues --- 0.24160 0.24654 0.24912 0.24967 0.24998 Eigenvalues --- 0.25066 0.25309 0.25785 0.25863 0.26371 Eigenvalues --- 0.27838 0.29015 0.30274 0.30288 0.30638 Eigenvalues --- 0.31982 0.33278 0.34393 0.34502 0.34524 Eigenvalues --- 0.34646 0.34717 0.34868 0.34992 0.35295 Eigenvalues --- 0.35359 0.35386 0.35425 0.35440 0.35456 Eigenvalues --- 0.35704 0.35893 0.35923 0.36451 0.36841 Eigenvalues --- 0.40069 0.40976 0.41732 0.42031 0.42301 Eigenvalues --- 0.42990 0.43819 0.45326 0.45484 0.46261 Eigenvalues --- 0.46709 0.46887 0.47028 0.47281 0.47374 Eigenvalues --- 0.47755 0.47862 0.49355 0.49838 0.52214 Eigenvalues --- 0.52448 0.53989 0.54276 0.56104 0.59329 Eigenvalues --- 0.63944 0.67363 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31780302D-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= 2.45656170D-03 Quartic linear search produced a step of -0.39366. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 -0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 -0.00000 0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 -0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 0.00000 2.49681 R13 2.46396 0.00000 -0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 -0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 -0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 0.00000 2.59176 R30 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 -0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 0.00000 -0.00000 2.62215 R46 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 -0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 -0.00000 0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 0.00000 1.85258 A3 1.91562 -0.00000 -0.00000 0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 -0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 -0.00000 0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 0.00000 2.12120 A11 2.15055 0.00000 -0.00000 0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21170 0.00000 -0.00000 0.00000 0.00000 2.21170 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 -0.00000 0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 -0.00000 -0.00000 -0.00000 1.86471 A18 1.93400 0.00000 -0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 -0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 -0.00000 0.00000 1.91752 A22 1.93018 0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 -0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 -0.00000 0.00000 0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 -0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 0.00000 -0.00000 1.89805 A37 1.89389 0.00000 -0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 -0.00000 0.00000 -0.00000 1.89279 A39 1.98175 0.00000 -0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 -0.00000 -0.00000 -0.00000 2.14720 A42 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A43 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 -0.00000 0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 -0.00000 0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 -0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 -0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 -0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 -0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 A69 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 -0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 -0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 -0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 -0.00000 0.00000 2.08213 A79 2.11976 -0.00000 -0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 -0.00000 0.00000 0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 -0.00000 0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 -0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10905 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00001 0.00905 D9 3.06005 0.00000 -0.00000 0.00001 0.00001 3.06006 D10 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D11 3.13780 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05232 D13 0.09636 -0.00000 0.00000 -0.00001 -0.00000 0.09635 D14 -1.56355 0.00000 0.00001 -0.00000 0.00001 -1.56355 D15 2.57990 -0.00000 0.00001 -0.00000 0.00000 2.57990 D16 0.53036 -0.00000 0.00001 -0.00000 0.00000 0.53036 D17 1.46814 0.00000 0.00000 0.00000 0.00001 1.46815 D18 -0.67159 -0.00000 0.00000 0.00000 0.00001 -0.67159 D19 -2.72113 -0.00000 0.00000 0.00000 0.00001 -2.72113 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 -0.00000 0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 -0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 -0.00000 -0.00000 0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 -0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 -0.00000 -0.00000 -0.00000 -3.13833 D30 0.93288 -0.00000 0.00000 0.00001 0.00001 0.93289 D31 3.05602 -0.00000 0.00000 0.00001 0.00001 3.05603 D32 -1.11409 0.00000 0.00001 0.00001 0.00002 -1.11407 D33 3.05555 -0.00000 0.00000 0.00001 0.00001 3.05556 D34 -1.10450 -0.00000 0.00000 0.00001 0.00001 -1.10448 D35 1.00858 0.00000 0.00000 0.00001 0.00002 1.00859 D36 -1.12918 -0.00000 0.00000 0.00001 0.00001 -1.12917 D37 0.99396 -0.00000 0.00000 0.00001 0.00001 0.99397 D38 3.10703 0.00000 0.00000 0.00001 0.00002 3.10705 D39 -1.03631 0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08312 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13414 D42 3.13137 0.00000 -0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 -0.00000 0.00000 0.00000 -1.03239 D44 1.03353 0.00000 -0.00000 0.00000 0.00000 1.03353 D45 1.03549 -0.00000 -0.00000 0.00000 -0.00000 1.03549 D46 -3.12828 -0.00000 -0.00000 0.00000 -0.00000 -3.12828 D47 -1.06235 -0.00000 -0.00000 0.00000 -0.00000 -1.06235 D48 -0.03652 -0.00000 -0.00000 -0.00000 -0.00001 -0.03653 D49 -3.13799 -0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D50 2.03873 -0.00000 -0.00000 -0.00000 -0.00001 2.03872 D51 -1.06274 -0.00000 -0.00000 -0.00000 -0.00001 -1.06274 D52 -2.14296 0.00000 -0.00000 -0.00000 -0.00000 -2.14296 D53 1.03876 0.00000 -0.00000 -0.00000 -0.00000 1.03876 D54 1.00470 -0.00000 0.00000 0.00001 0.00001 1.00471 D55 3.10175 -0.00000 0.00000 0.00001 0.00001 3.10176 D56 -1.08609 -0.00000 0.00000 0.00001 0.00001 -1.08609 D57 -1.11471 0.00000 0.00000 0.00001 0.00001 -1.11470 D58 0.98233 0.00000 0.00000 0.00001 0.00001 0.98234 D59 3.07767 0.00000 0.00000 0.00001 0.00001 3.07768 D60 3.09075 0.00000 0.00000 0.00001 0.00001 3.09076 D61 -1.09539 0.00000 0.00000 0.00001 0.00001 -1.09538 D62 0.99995 -0.00000 0.00000 0.00001 0.00001 0.99996 D63 2.33838 -0.00000 -0.00000 -0.00000 -0.00001 2.33837 D64 -0.80420 0.00000 0.00000 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-0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 -0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 -0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.537108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980040 6.701046 2 9 0 -2.023376 10.794012 2.825013 3 9 0 2.453656 9.489774 0.045744 4 8 0 1.048732 8.394749 4.496557 5 7 0 1.085619 11.151020 5.101064 6 7 0 2.099175 10.864265 5.943920 7 7 0 2.720065 12.465472 4.469996 8 7 0 -0.528352 7.361654 6.474602 9 7 0 3.815247 4.274176 11.918045 10 6 0 3.051919 11.679461 5.526708 11 6 0 1.474313 12.097782 4.227887 12 6 0 -0.145478 10.401972 5.141280 13 6 0 -0.085823 9.166860 4.199565 14 6 0 -1.387688 8.318523 4.368461 15 6 0 -1.373729 7.096051 3.443592 16 6 0 -1.518339 7.871258 5.796140 17 6 0 -2.201460 7.295589 8.058547 18 6 0 -0.887475 7.036877 7.762695 19 6 0 3.017571 4.745677 11.214968 20 6 0 0.113072 6.454858 8.663758 21 6 0 -0.089172 6.422561 10.051712 22 6 0 0.858109 5.860049 10.892438 23 6 0 2.036341 5.324078 10.351619 24 6 0 2.254282 5.358945 8.967166 25 6 0 1.297589 5.920705 8.135306 26 6 0 0.057081 9.646510 2.764084 27 6 0 1.197654 9.329754 2.026570 28 6 0 1.341954 9.809645 0.732633 29 6 0 0.382617 10.608172 0.125791 30 6 0 -0.760661 10.930797 0.851135 31 6 0 -0.902503 10.449396 2.143537 32 1 0 4.019786 11.711773 6.008302 33 1 0 0.825561 12.483229 3.454303 34 1 0 0.860969 7.951808 5.348077 35 1 0 -2.244077 8.951515 4.121465 36 1 0 -2.739452 7.102574 8.976086 37 1 0 -0.985652 6.857133 10.482786 38 1 0 0.698400 5.840256 11.965574 39 1 0 3.167603 4.943981 8.553192 40 1 0 1.457836 5.943391 7.062750 41 1 0 1.969188 8.714712 2.472991 42 1 0 0.530413 10.966656 -0.887183 43 1 0 -1.543308 11.551541 0.427778 44 1 0 -0.972234 11.058475 4.867411 45 1 0 -0.283410 10.075669 6.173369 46 1 0 -0.493021 6.482788 3.647107 47 1 0 -2.268682 6.487749 3.597694 48 1 0 -1.344289 7.409088 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733288 5.428553 0.000000 4 O 4.625046 4.241269 4.794019 0.000000 5 N 5.410555 3.869588 5.494317 2.822024 0.000000 6 N 5.903566 5.169907 6.066577 3.049066 1.349048 7 N 7.600612 5.291501 5.338516 4.400551 2.190307 8 N 2.553943 5.228353 7.399424 2.732607 4.341751 9 N 9.345730 12.620658 13.038708 8.928114 10.060471 10 C 7.186186 5.817370 5.932420 3.982876 2.080086 11 C 6.561661 3.987694 5.025051 3.737079 1.345318 12 C 4.052617 3.007538 5.792416 2.422963 1.441628 13 C 4.016799 2.879431 4.879288 1.404128 2.474241 14 C 2.853413 2.985696 5.900308 2.440975 3.831057 15 C 3.744861 3.805207 5.650146 2.943411 5.023782 16 C 1.736077 4.198232 7.173799 2.924519 4.245064 17 C 1.715362 6.297663 9.523107 4.945673 5.866511 18 C 2.542094 6.307696 8.759634 4.032415 5.282381 19 C 8.185280 11.505862 12.148087 7.894879 9.063150 20 C 3.980492 7.581794 9.431819 4.690864 5.974326 21 C 4.701272 8.664635 10.770012 6.003674 6.946033 22 C 6.075834 9.885863 11.548655 6.882466 7.847684 23 C 6.760516 10.151417 11.123769 6.684770 7.900978 24 C 6.290483 9.250100 9.833375 5.536769 7.061207 25 C 4.973156 7.935814 8.917161 4.407190 6.050434 26 C 5.253349 2.376715 3.627328 2.356212 2.963598 27 C 6.423286 3.627203 2.350919 2.645231 3.575203 28 C 7.601753 4.083195 1.345368 4.031752 4.576918 29 C 7.845740 3.620655 2.355084 4.944345 5.053933 30 C 6.922778 2.347201 3.613452 4.795262 4.638873 31 C 5.590263 1.356292 4.072519 3.683150 3.632062 32 H 7.976592 6.891692 6.553025 4.702679 3.121996 33 H 6.739722 3.371335 4.819724 4.225135 2.134065 34 H 4.087420 4.771103 5.746018 0.978028 3.216589 35 H 2.857146 2.263690 6.242589 3.360546 4.109053 36 H 2.451844 7.209381 10.602740 6.007182 6.785048 37 H 4.427607 8.672795 11.300066 6.506760 7.189615 38 H 6.778054 10.746982 12.588973 7.901544 8.687673 39 H 7.115986 9.694388 9.672157 5.731816 7.401296 40 H 4.910684 7.321597 7.925078 3.572376 5.577290 41 H 6.562666 4.515304 2.593638 2.245981 3.690943 42 H 8.884604 4.509107 2.598153 5.988991 6.016756 43 H 7.363397 2.559502 4.513597 5.765324 5.376921 44 H 4.115134 2.312191 6.119315 3.364116 2.073143 45 H 3.468122 3.841222 6.736660 2.722461 2.044617 46 H 4.222898 4.648062 5.540278 2.598877 5.137946 47 H 3.519462 4.381907 6.627894 3.930628 5.937807 48 H 4.645591 3.478842 4.927526 3.332803 5.217301 6 7 8 9 10 6 N 0.000000 7 N 2.263145 0.000000 8 N 4.410647 6.373352 0.000000 9 N 9.058937 11.125205 7.617772 0.000000 10 C 1.321489 1.358154 5.688611 9.811733 0.000000 11 C 2.203812 1.321254 5.611534 11.217278 2.085850 12 C 2.428253 3.594439 3.341836 9.958000 3.464662 13 C 3.270806 4.339007 2.937753 9.936380 4.233190 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701942 6.829593 3.157884 10.329802 6.703237 16 C 4.697482 6.389799 1.303871 8.880533 5.955020 17 C 5.975162 7.989168 2.304894 7.760505 7.295652 18 C 5.184295 7.302456 1.376093 6.856752 6.486297 19 C 8.128008 10.255653 6.472093 1.163149 8.968548 20 C 5.548423 7.778917 2.454813 5.389978 6.765677 21 C 6.433626 8.692764 3.724311 4.831485 7.614270 22 C 7.146345 9.399269 4.867686 3.508779 8.213977 23 C 7.079932 9.276879 5.075493 2.592391 8.043759 24 C 6.282724 8.422839 4.238723 3.510131 7.240297 25 C 5.466580 7.634915 2.858030 4.833092 6.560924 26 C 3.970444 4.236527 4.396731 11.259697 4.553463 27 C 4.302685 4.256853 5.161153 11.412797 4.605473 28 C 5.370579 4.787535 6.516203 12.722894 5.422485 29 C 6.071473 5.271181 7.188682 13.818818 6.119047 30 C 5.841194 5.250413 6.664543 13.701315 6.079247 31 C 4.860566 4.753944 5.332191 12.487254 5.347557 32 H 2.100277 2.150284 6.310827 9.501829 1.081547 33 H 3.231305 2.149673 6.098017 12.163951 3.146041 34 H 3.220340 4.959882 1.883495 8.088091 4.327536 35 H 5.083679 6.091968 3.317925 10.926096 6.120782 36 H 6.837884 8.880983 3.348658 7.721337 8.147765 37 H 6.795187 9.018839 4.065613 5.637399 8.007468 38 H 7.966377 10.206092 5.828409 3.488496 9.005241 39 H 6.557408 8.570042 4.881165 3.491463 7.385098 40 H 5.087052 7.131139 2.510445 5.649563 6.148416 41 H 4.084706 4.315096 4.907276 10.598837 4.391723 42 H 7.009670 5.978327 8.265162 14.817331 6.928498 43 H 6.645890 5.945683 7.426262 14.618495 6.865243 44 H 3.260390 3.971229 4.055438 10.893031 4.124816 45 H 2.520167 4.199227 2.741644 9.135513 3.756959 46 H 5.584995 6.840584 2.961146 9.583713 6.565433 47 H 6.613383 7.834646 3.474055 10.542407 7.680088 48 H 6.031470 6.810628 4.159025 11.274084 6.881848 11 12 13 14 15 11 C 0.000000 12 C 2.516701 0.000000 13 C 3.320411 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808940 3.914059 2.553126 1.532976 0.000000 16 C 5.410998 2.952643 2.505941 1.501793 2.481198 17 C 7.158654 4.731504 4.782188 3.914761 4.692842 18 C 6.609514 4.329693 4.227927 3.662465 4.346791 19 C 10.259357 8.881906 8.854028 8.890793 9.230497 20 C 7.305650 5.296641 5.227192 4.916818 5.465513 21 C 8.280674 6.320698 6.463653 6.130265 6.765422 22 C 9.149058 7.396761 7.524663 7.324614 7.873634 23 C 9.148718 7.595589 7.557667 7.515906 7.905018 24 C 8.275328 6.769666 6.535008 6.570474 6.832999 25 C 7.311323 5.579282 5.285964 5.210505 5.525356 26 C 3.187476 2.502561 1.520227 2.534745 3.002298 27 C 3.547438 3.557396 2.528983 3.631946 3.689091 28 C 4.179700 4.690359 3.804121 4.784729 4.699768 29 C 4.498659 5.047428 4.346545 5.135828 5.140774 30 C 4.214192 4.366171 3.844328 4.425915 4.669257 31 C 3.565242 3.092216 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157920 6.591206 7.548022 33 H 1.080685 2.849638 3.519139 4.804054 5.818821 34 H 4.338217 2.656879 1.921418 2.480037 3.058310 35 H 4.872037 2.747356 2.170376 1.093201 2.158649 36 H 8.077953 5.685109 5.841077 4.953383 5.698574 37 H 8.522887 6.465560 6.754510 6.299386 7.053931 38 H 9.981507 8.251811 8.484822 8.258916 8.859736 39 H 8.529500 7.239290 6.882701 7.046288 7.166807 40 H 6.775932 5.112886 4.579462 4.582297 4.737583 41 H 3.843140 3.799792 2.721868 3.875356 3.838909 42 H 5.323001 6.092460 5.430840 6.189792 6.112525 43 H 4.883159 5.049013 4.694394 5.099569 5.382869 44 H 2.733998 1.090655 2.193160 2.815829 4.229571 45 H 3.311108 1.091196 2.181943 2.750397 4.185523 46 H 5.977949 4.208722 2.770427 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234070 2.814944 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610850 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226830 0.000000 21 C 4.717111 3.032597 2.500854 3.717117 1.402984 22 C 5.971994 4.410519 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942653 3.759900 2.451800 2.424431 25 C 4.147988 3.760258 2.481771 3.717976 1.402734 26 C 3.850563 6.217651 5.717384 10.207846 6.707900 27 C 4.869650 7.216409 6.519829 10.428448 7.313932 28 C 6.130067 8.517351 7.879109 11.761412 8.698706 29 C 6.577021 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199843 7.934000 12.646731 9.046243 31 C 4.513043 6.827967 6.574226 11.410095 7.713690 32 H 6.742804 7.900006 7.000983 8.754445 7.067463 33 H 5.678763 7.567928 7.152586 11.175981 7.999207 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215051 6.611420 2.941764 37 H 4.824610 2.747248 2.727791 4.584772 2.162841 38 H 6.863004 5.078587 4.648774 2.672091 3.409155 39 H 6.174815 5.882311 4.631281 2.673366 3.409566 40 H 3.765447 4.026227 2.680694 4.594367 2.152491 41 H 4.890560 7.113835 6.241524 9.657873 6.846729 42 H 7.644978 10.048182 9.605934 13.832882 10.571233 43 H 6.508795 8.762130 8.637900 13.545659 9.826043 44 H 3.364390 5.084649 4.956118 9.801095 6.064934 45 H 2.554756 3.868030 3.482112 8.045061 4.412426 46 H 2.756351 4.800022 4.171411 8.521405 5.053208 47 H 2.703752 4.533909 4.422274 9.434096 5.598110 48 H 3.435150 5.727514 5.398276 10.192246 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970242 9.002726 8.953858 7.854243 6.653609 27 C 8.631952 9.526686 9.276598 8.065709 6.996303 28 C 10.018268 10.911235 10.636135 9.404711 8.362140 29 C 10.782664 11.776734 11.628586 10.451193 9.325335 30 C 10.267702 11.364887 11.380585 10.295891 9.077256 31 C 8.911574 10.035195 10.113274 9.079642 7.826286 32 H 7.823584 8.251889 7.975031 7.227054 6.743217 33 H 9.005234 9.959590 10.014610 9.120763 8.074734 34 H 5.036422 5.925825 5.772512 4.664983 3.476300 35 H 6.797577 8.063919 8.384217 7.524800 6.151433 36 H 2.939961 4.261305 5.278573 5.289395 4.289688 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180942 8.959391 8.577510 7.315515 6.349751 42 H 11.861371 12.843064 12.665591 11.468494 10.366075 43 H 11.001866 12.151913 12.250624 11.211203 9.959066 44 H 7.010597 8.165460 8.485952 7.726775 6.498301 45 H 5.331460 6.429940 6.739186 6.040916 4.859267 46 H 6.417608 7.396497 7.258840 6.092103 4.864787 47 H 6.812405 7.961414 8.093383 7.110741 5.799117 48 H 7.819728 8.912242 8.891403 7.766862 6.490508 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727181 2.397508 1.386423 32 H 5.522073 5.430712 6.214624 7.003633 7.075236 33 H 3.018930 3.481563 3.849961 3.845911 3.420910 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760585 4.046871 5.008012 5.060578 4.100383 36 H 7.271945 8.291979 9.588567 10.018197 9.197051 37 H 8.273227 9.076799 10.449907 11.099992 10.460118 38 H 9.978290 10.545599 11.931017 12.767663 12.311508 39 H 8.081021 8.106325 9.389825 10.529022 10.516412 40 H 5.844120 6.074393 7.418337 8.428386 8.269227 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734432 3.970802 4.900146 4.951905 4.023871 45 H 3.453018 4.466081 5.684557 6.107402 5.411579 46 H 3.330388 3.686426 4.788451 5.494107 5.260597 47 H 4.010218 4.749832 5.681572 6.005113 5.436763 48 H 2.665499 3.207399 3.968326 4.286404 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384273 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954933 4.911355 0.000000 35 H 2.820579 7.100363 4.726604 3.485011 0.000000 36 H 7.826834 8.702860 8.494166 5.181379 5.218364 37 H 9.080438 8.285105 9.183302 5.565390 6.814432 38 H 10.967200 8.999746 10.797546 6.948119 8.936898 39 H 9.378648 7.280501 9.398090 4.963905 8.061440 40 H 7.076294 6.399194 7.496009 2.707414 5.603939 41 H 3.371094 5.068111 4.058643 3.174317 4.530468 42 H 3.392060 7.763932 4.608211 6.933761 6.070020 43 H 2.137564 7.881366 3.954673 6.553470 4.571054 44 H 2.792012 5.162238 2.694228 3.639101 2.571634 45 H 4.094203 4.606689 3.797299 2.549803 3.052581 46 H 4.261734 7.299518 6.146636 2.623853 3.063630 47 H 4.435725 8.523279 6.748383 3.873245 2.518945 48 H 3.082649 7.767255 5.619051 3.724040 2.482660 36 37 38 39 40 36 H 0.000000 37 H 2.325124 0.000000 38 H 4.727506 2.463479 0.000000 39 H 6.303306 4.963165 4.306347 0.000000 40 H 4.756237 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737190 9.999327 7.254203 5.385869 42 H 11.086354 12.184533 13.838410 11.504264 9.449590 43 H 9.710697 11.110879 13.067699 11.483679 9.191358 44 H 5.971049 7.013123 8.966870 8.252895 6.073619 45 H 4.767249 5.424315 7.242397 6.626256 4.571505 46 H 5.816237 6.863624 8.427884 6.311717 3.970316 47 H 5.433851 7.013352 8.901923 7.516208 5.117604 48 H 6.732688 8.112858 9.909472 8.021011 5.636703 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458524 5.948255 4.503285 0.000000 45 H 4.540837 7.162930 6.064434 1.773673 0.000000 46 H 3.524557 6.458505 6.095854 4.759801 4.397128 47 H 4.917709 6.928901 6.018016 4.917773 4.842373 48 H 3.562247 5.191775 4.590869 4.422780 4.743367 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329671 0.0738024 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370613001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826702949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000025 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2795 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2772 366. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003252 -0.000002193 2 9 -0.000000336 -0.000001558 -0.000000840 3 9 0.000002275 0.000003066 0.000001471 4 8 0.000000785 0.000000762 0.000000534 5 7 -0.000001872 0.000000354 0.000000834 6 7 -0.000002611 0.000001929 0.000001790 7 7 -0.000002841 0.000002310 0.000002427 8 7 0.000000350 -0.000001059 -0.000000812 9 7 -0.000000061 0.000001727 0.000001088 10 6 -0.000002666 0.000002212 0.000002093 11 6 -0.000002493 0.000001476 0.000001493 12 6 -0.000001653 -0.000000375 0.000000037 13 6 0.000000054 -0.000000012 -0.000000344 14 6 0.000000788 -0.000001395 -0.000001034 15 6 0.000002562 -0.000001041 -0.000001261 16 6 0.000000452 -0.000001631 -0.000001108 17 6 -0.000000389 -0.000002766 -0.000001652 18 6 0.000000081 -0.000001568 -0.000001177 19 6 0.000000038 0.000001060 0.000000865 20 6 0.000000013 -0.000000917 -0.000000613 21 6 -0.000000860 -0.000001410 -0.000000725 22 6 -0.000000850 -0.000000719 -0.000000279 23 6 -0.000000014 0.000000464 0.000000209 24 6 0.000000791 0.000000938 0.000000526 25 6 0.000000624 0.000000397 0.000000022 26 6 0.000000439 0.000000418 0.000000123 27 6 0.000001273 0.000001491 0.000000666 28 6 0.000001774 0.000001835 0.000000867 29 6 0.000001263 0.000001219 0.000000465 30 6 0.000000524 0.000000033 -0.000000118 31 6 0.000000150 -0.000000374 -0.000000172 32 1 -0.000003152 0.000003151 0.000002849 33 1 -0.000002378 0.000000845 0.000001079 34 1 0.000000654 0.000000382 0.000000278 35 1 0.000000393 -0.000001959 -0.000001467 36 1 -0.000000855 -0.000003473 -0.000002108 37 1 -0.000001495 -0.000002283 -0.000001143 38 1 -0.000001440 -0.000001106 -0.000000360 39 1 0.000001352 0.000001870 0.000000885 40 1 0.000001350 0.000000667 0.000000094 41 1 0.000001583 0.000002106 0.000000961 42 1 0.000001559 0.000001548 0.000000622 43 1 0.000000293 -0.000000571 -0.000000469 44 1 -0.000001919 -0.000000932 -0.000000246 45 1 -0.000001760 -0.000000811 -0.000000057 46 1 0.000002850 -0.000000337 -0.000000950 47 1 0.000002874 -0.000001912 -0.000001936 48 1 0.000002765 -0.000000800 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003473 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000069 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 19 DE= 5.78D-11 DEPred=-1.54D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00264 0.00311 0.00346 0.00430 0.00818 Eigenvalues --- 0.00924 0.01123 0.01371 0.01515 0.01652 Eigenvalues --- 0.01803 0.01889 0.02052 0.02064 0.02125 Eigenvalues --- 0.02133 0.02154 0.02169 0.02171 0.02181 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02219 Eigenvalues --- 0.02228 0.02242 0.02243 0.02270 0.02377 Eigenvalues --- 0.02462 0.02477 0.02551 0.03235 0.04475 Eigenvalues --- 0.04786 0.04827 0.05187 0.05458 0.05566 Eigenvalues --- 0.05641 0.05861 0.06116 0.06676 0.06821 Eigenvalues --- 0.07600 0.08423 0.08454 0.09456 0.12473 Eigenvalues --- 0.15138 0.15412 0.15749 0.15910 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16025 0.16056 0.16148 0.16754 0.17665 Eigenvalues --- 0.19247 0.19442 0.20596 0.22028 0.22043 Eigenvalues --- 0.22619 0.22944 0.23297 0.23544 0.23880 Eigenvalues --- 0.24170 0.24663 0.24908 0.24973 0.25002 Eigenvalues --- 0.25066 0.25360 0.25826 0.25866 0.26321 Eigenvalues --- 0.27489 0.29035 0.30088 0.30326 0.30446 Eigenvalues --- 0.31650 0.33283 0.34402 0.34495 0.34528 Eigenvalues --- 0.34641 0.34731 0.34908 0.34995 0.35300 Eigenvalues --- 0.35360 0.35386 0.35423 0.35434 0.35448 Eigenvalues --- 0.35690 0.35907 0.35920 0.36451 0.36835 Eigenvalues --- 0.40366 0.40955 0.41766 0.42018 0.42291 Eigenvalues --- 0.42975 0.43688 0.45339 0.45539 0.46204 Eigenvalues --- 0.46675 0.46897 0.47061 0.47245 0.47370 Eigenvalues --- 0.47765 0.47866 0.49268 0.49958 0.52069 Eigenvalues --- 0.52470 0.54086 0.54270 0.56091 0.59304 Eigenvalues --- 0.64077 0.67395 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.76417370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63727104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15056 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21170 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 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0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 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0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.918517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980025 6.701038 2 9 0 -2.023372 10.794033 2.825026 3 9 0 2.453616 9.489738 0.045713 4 8 0 1.048729 8.394753 4.496552 5 7 0 1.085637 11.151008 5.101074 6 7 0 2.099165 10.864253 5.943963 7 7 0 2.720125 12.465415 4.470019 8 7 0 -0.528352 7.361668 6.474603 9 7 0 3.815260 4.274213 11.918050 10 6 0 3.051937 11.679419 5.526756 11 6 0 1.474370 12.097747 4.227888 12 6 0 -0.145473 10.401981 5.141273 13 6 0 -0.085825 9.166867 4.199561 14 6 0 -1.387692 8.318534 4.368462 15 6 0 -1.373742 7.096063 3.443590 16 6 0 -1.518341 7.871266 5.796140 17 6 0 -2.201467 7.295574 8.058539 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017582 4.745708 11.214971 20 6 0 0.113072 6.454866 8.663756 21 6 0 -0.089203 6.422507 10.051705 22 6 0 0.858081 5.860001 10.892431 23 6 0 2.036349 5.324101 10.351620 24 6 0 2.254322 5.359031 8.967174 25 6 0 1.297625 5.920782 8.135313 26 6 0 0.057074 9.646512 2.764078 27 6 0 1.197635 9.329740 2.026553 28 6 0 1.341926 9.809624 0.732613 29 6 0 0.382591 10.608159 0.125777 30 6 0 -0.760677 10.930800 0.851133 31 6 0 -0.902509 10.449404 2.143538 32 1 0 4.019793 11.711722 6.008373 33 1 0 0.825644 12.483191 3.454281 34 1 0 0.860970 7.951816 5.348075 35 1 0 -2.244079 8.951531 4.121469 36 1 0 -2.739463 7.102551 8.976075 37 1 0 -0.985712 6.857021 10.482775 38 1 0 0.698346 5.840159 11.965563 39 1 0 3.167671 4.944123 8.553206 40 1 0 1.457897 5.943515 7.062761 41 1 0 1.969167 8.714691 2.472968 42 1 0 0.530379 10.966637 -0.887200 43 1 0 -1.543322 11.551550 0.427782 44 1 0 -0.972216 11.058497 4.867395 45 1 0 -0.283423 10.075680 6.173361 46 1 0 -0.493031 6.482800 3.647097 47 1 0 -2.268694 6.487762 3.597701 48 1 0 -1.344311 7.409102 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625052 4.241267 4.794024 0.000000 5 N 5.410571 3.869595 5.494348 2.822012 0.000000 6 N 5.903560 5.169914 6.066653 3.049073 1.349048 7 N 7.600629 5.291529 5.338554 4.400518 2.190307 8 N 2.553943 5.228348 7.399422 2.732606 4.341732 9 N 9.345731 12.620648 13.038718 8.928112 10.060433 10 C 7.186186 5.817389 5.932497 3.982863 2.080086 11 C 6.561690 3.987718 5.025060 3.737047 1.345319 12 C 4.052640 3.007526 5.792425 2.422963 1.441627 13 C 4.016808 2.879428 4.879290 1.404128 2.474240 14 C 2.853412 2.985695 5.900299 2.440976 3.831055 15 C 3.744847 3.805210 5.650126 2.943414 5.023781 16 C 1.736077 4.198231 7.173793 2.924520 4.245059 17 C 1.715362 6.297666 9.523106 4.945677 5.866517 18 C 2.542094 6.307694 8.759635 4.032417 5.282372 19 C 8.185282 11.505853 12.148095 7.894876 9.063113 20 C 3.980492 7.581789 9.431822 4.690864 5.974306 21 C 4.701270 8.664649 10.770038 6.003696 6.946058 22 C 6.075833 9.885872 11.548681 6.882484 7.847697 23 C 6.760518 10.151410 11.123775 6.684768 7.900945 24 C 6.290487 9.250075 9.833358 5.536743 7.061129 25 C 4.973159 7.935788 8.917141 4.407160 6.050356 26 C 5.253353 2.376715 3.627328 2.356214 2.963612 27 C 6.423286 3.627202 2.350919 2.645235 3.575225 28 C 7.601751 4.083195 1.345367 4.031757 4.576947 29 C 7.845738 3.620656 2.355085 4.944348 5.053962 30 C 6.922779 2.347202 3.613452 4.795264 4.638897 31 C 5.590268 1.356292 4.072519 3.683151 3.632078 32 H 7.976581 6.891712 6.553124 4.702670 3.121996 33 H 6.739766 3.371366 4.819687 4.225094 2.134065 34 H 4.087427 4.771101 5.746022 0.978027 3.216568 35 H 2.857148 2.263689 6.242580 3.360547 4.109055 36 H 2.451842 7.209384 10.602740 6.007188 6.785058 37 H 4.427605 8.672827 11.300108 6.506799 7.189681 38 H 6.778052 10.747001 12.589013 7.901572 8.687711 39 H 7.115990 9.694350 9.672122 5.731771 7.401182 40 H 4.910690 7.321555 7.925032 3.572313 5.577166 41 H 6.562666 4.515304 2.593638 2.245987 3.690962 42 H 8.884601 4.509108 2.598153 5.988995 6.016787 43 H 7.363398 2.559503 4.513597 5.765326 5.376943 44 H 4.115178 2.312172 6.119310 3.364116 2.073144 45 H 3.468135 3.841198 6.736675 2.722468 2.044616 46 H 4.222888 4.648061 5.540251 2.598877 5.137938 47 H 3.519437 4.381914 6.627873 3.930628 5.937804 48 H 4.645576 3.478846 4.927507 3.332812 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373318 0.000000 9 N 9.058881 11.125119 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811646 0.000000 11 C 2.203812 1.321253 5.611512 11.217221 2.085850 12 C 2.428252 3.594439 3.341835 9.957994 3.464661 13 C 3.270817 4.339000 2.937751 9.936377 4.233192 14 C 4.595765 5.837901 2.467770 10.021154 5.687486 15 C 5.701947 6.829585 3.157889 10.329813 6.703235 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975144 7.989167 2.304894 7.760506 7.295634 18 C 5.184265 7.302431 1.376094 6.856753 6.486261 19 C 8.127953 10.255572 6.472094 1.163150 8.968464 20 C 5.548381 7.778872 2.454813 5.389979 6.765623 21 C 6.433631 8.692772 3.724317 4.831484 7.614267 22 C 7.146339 9.399260 4.867691 3.508779 8.213958 23 C 7.079878 9.276807 5.075494 2.592391 8.043682 24 C 6.282623 8.422711 4.238720 3.510132 7.240164 25 C 5.466478 7.634796 2.858024 4.833092 6.560799 26 C 3.970478 4.236542 4.396729 11.259696 4.553493 27 C 4.302742 4.256871 5.161151 11.412801 4.605523 28 C 5.370645 4.787573 6.516201 12.722899 5.422553 29 C 6.071532 5.271233 7.188679 13.818820 6.119115 30 C 5.841236 5.250462 6.664539 13.701313 6.079301 31 C 4.860595 4.753976 5.332188 12.487251 5.347592 32 H 2.100277 2.150285 6.310781 9.501719 1.081547 33 H 3.231305 2.149673 6.098003 12.163902 3.146042 34 H 3.220326 4.959840 1.883496 8.088088 4.327504 35 H 5.083676 6.091977 3.317924 10.926096 6.120784 36 H 6.837867 8.880987 3.348659 7.721341 8.147750 37 H 6.795233 9.018899 4.065623 5.637397 8.007513 38 H 7.966397 10.206115 5.828415 3.488495 9.005254 39 H 6.557271 8.569863 4.881158 3.491465 7.384918 40 H 5.086905 7.130969 2.510434 5.649562 6.148242 41 H 4.084767 4.315098 4.907275 10.598843 4.391767 42 H 7.009733 5.978387 8.265159 14.817335 6.928574 43 H 6.645926 5.945738 7.426258 14.618491 6.865295 44 H 3.260386 3.971235 4.055450 10.893033 4.124816 45 H 2.520158 4.199227 2.741641 9.135517 3.756954 46 H 5.584998 6.840559 2.961156 9.583730 6.565422 47 H 6.613381 7.834639 3.474056 10.542414 7.680082 48 H 6.031489 6.810631 4.159031 11.274099 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742742 2.545799 1.563026 0.000000 15 C 5.808933 3.914060 2.553125 1.532977 0.000000 16 C 5.410996 2.952649 2.505942 1.501793 2.481197 17 C 7.158668 4.731524 4.782195 3.914761 4.692834 18 C 6.609505 4.329702 4.227930 3.662466 4.346791 19 C 10.259304 8.881900 8.854025 8.890794 9.230507 20 C 7.305625 5.296645 5.227192 4.916818 5.465517 21 C 8.280698 6.320737 6.463676 6.130273 6.765419 22 C 9.149067 7.396791 7.524681 7.324620 7.873634 23 C 9.148672 7.595586 7.557665 7.515908 7.905027 24 C 8.275231 6.769629 6.534985 6.570470 6.833016 25 C 7.311231 5.579242 5.285938 5.210500 5.525373 26 C 3.187479 2.502561 1.520227 2.534742 3.002292 27 C 3.547439 3.557403 2.528984 3.631940 3.689076 28 C 4.179713 4.690366 3.804122 4.784722 4.699752 29 C 4.498685 5.047431 4.346545 5.135820 5.140759 30 C 4.214223 4.366168 3.844328 4.425910 4.669249 31 C 3.565264 3.092211 2.557168 3.118701 3.627271 32 H 3.130226 4.451598 5.157925 6.591200 7.548022 33 H 1.080685 2.849640 3.519123 4.804055 5.818811 34 H 4.338182 2.656878 1.921419 2.480041 3.058318 35 H 4.872050 2.747354 2.170375 1.093201 2.158649 36 H 8.077973 5.685131 5.841085 4.953382 5.698563 37 H 8.522959 6.465631 6.754551 6.299400 7.053923 38 H 9.981545 8.251859 8.484851 8.258925 8.859732 39 H 8.529360 7.239228 6.882661 7.046280 7.166829 40 H 6.775792 5.112811 4.579410 4.582286 4.737610 41 H 3.843128 3.799802 2.721870 3.875349 3.838893 42 H 5.323030 6.092463 5.430840 6.189784 6.112509 43 H 4.883196 5.049008 4.694393 5.099565 5.382864 44 H 2.734007 1.090654 2.193161 2.815839 4.229577 45 H 3.311111 1.091196 2.181942 2.750387 4.185518 46 H 5.977928 4.208721 2.770424 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769030 4.234072 2.814947 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451800 2.424431 25 C 4.147985 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207844 6.707901 27 C 4.869646 7.216411 6.519831 10.428451 7.313934 28 C 6.130063 8.517352 7.879110 11.761417 8.698708 29 C 6.577016 8.976597 8.525819 12.817244 9.498398 30 C 5.864119 8.199844 7.933999 12.646729 9.046242 31 C 4.513042 6.827971 6.574226 11.410091 7.713688 32 H 6.742780 7.899976 7.000936 8.754339 7.067394 33 H 5.678770 7.567957 7.152588 11.175936 7.999193 34 H 2.422473 4.141955 3.118422 7.024997 3.714021 35 H 2.120894 4.271362 4.331832 9.782219 5.694020 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747236 2.727792 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890557 7.113838 6.241526 9.657879 6.846733 42 H 7.644973 10.048181 9.605933 13.832885 10.571234 43 H 6.508792 8.762131 8.637898 13.545655 9.826041 44 H 3.364411 5.084688 4.956142 9.801098 6.064951 45 H 2.554753 3.868046 3.482121 8.045065 4.412433 46 H 2.756353 4.800018 4.171416 8.521421 5.053217 47 H 2.703746 4.533890 4.422266 9.434102 5.598107 48 H 3.435149 5.727506 5.398277 10.192259 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953857 7.854221 6.653585 27 C 8.631976 9.526709 9.276601 8.065689 6.996280 28 C 10.018292 10.911258 10.636139 9.404693 8.362119 29 C 10.782686 11.776754 11.628588 10.451173 9.325312 30 C 10.267721 11.364904 11.380584 10.295870 9.077233 31 C 8.911592 10.035210 10.113271 9.079620 7.826262 32 H 7.823566 8.251854 7.974933 7.226899 6.743075 33 H 9.005267 9.959607 10.014573 9.120678 8.074654 34 H 5.036442 5.925841 5.772510 4.664959 3.476271 35 H 6.797584 8.063925 8.384217 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289407 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180968 8.959416 8.577516 7.315496 6.349728 42 H 11.861393 12.843085 12.665593 11.468475 10.366053 43 H 11.001883 12.151927 12.250621 11.211182 9.959044 44 H 7.010648 8.165501 8.485959 7.726749 6.498275 45 H 5.331505 6.429977 6.739191 6.040887 4.859232 46 H 6.417609 7.396502 7.258855 6.092128 4.864812 47 H 6.812386 7.961400 8.093388 7.110763 5.799139 48 H 7.819729 8.912246 8.891415 7.766880 6.490524 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387585 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382842 2.727181 2.397507 1.386423 32 H 5.522108 5.430774 6.214708 7.003715 7.075298 33 H 3.018911 3.481527 3.849933 3.845903 3.420922 34 H 3.193005 3.611720 4.998526 5.878554 5.632634 35 H 2.760582 4.046864 5.008004 5.060569 4.100376 36 H 7.271950 8.291981 9.588568 10.018197 9.197051 37 H 8.273267 9.076840 10.449949 11.100031 10.460155 38 H 9.978320 10.545633 11.931053 12.767696 12.311536 39 H 8.080982 8.106286 9.389789 10.528985 10.516375 40 H 5.844072 6.074344 7.418291 8.428342 8.269184 41 H 2.146889 1.082974 2.149685 3.407602 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734425 3.970798 4.900139 4.951893 4.023855 45 H 3.453018 4.466091 5.684566 6.107403 5.411572 46 H 3.330377 3.686405 4.788429 5.494088 5.260585 47 H 4.010215 4.749819 5.681556 6.005101 5.436758 48 H 2.665496 3.207387 3.968309 4.286389 3.889947 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973357 4.161867 0.000000 34 H 4.429093 4.954901 4.911319 0.000000 35 H 2.820576 7.100363 4.726623 3.485014 0.000000 36 H 7.826837 8.702830 8.494203 5.181385 5.218364 37 H 9.080475 8.285136 9.183383 5.565425 6.814446 38 H 10.967227 8.999743 10.797592 6.948143 8.936907 39 H 9.378611 7.280295 9.397961 4.963865 8.061430 40 H 7.076251 6.399005 7.495882 2.707351 5.603927 41 H 3.371094 5.068170 4.058596 3.174321 4.530462 42 H 3.392060 7.764025 4.608207 6.933764 6.070011 43 H 2.137564 7.881427 3.954699 6.553471 4.571048 44 H 2.791998 5.162237 2.694243 3.639106 2.571643 45 H 4.094193 4.606682 3.797307 2.549810 3.052564 46 H 4.261727 7.299509 6.146607 2.623862 3.063630 47 H 4.435725 8.523272 6.748382 3.873249 2.518947 48 H 3.082646 7.767273 5.619041 3.724053 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962365 2.478615 0.000000 41 H 8.189052 8.737234 9.999364 7.254164 5.385817 42 H 11.086352 12.184573 13.838443 11.504228 9.449547 43 H 9.710697 11.110914 13.067725 11.483643 9.191318 44 H 5.971090 7.013207 8.966929 8.252844 6.073560 45 H 4.767266 5.424392 7.242452 6.626205 4.571435 46 H 5.816231 6.863619 8.427884 6.311748 3.970354 47 H 5.433828 7.013319 8.901900 7.516243 5.117649 48 H 6.732676 8.112855 9.909473 8.021034 5.636727 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458524 5.948243 4.503268 0.000000 45 H 4.540854 7.162932 6.064422 1.773672 0.000000 46 H 3.524534 6.458484 6.095845 4.759805 4.397127 47 H 4.917692 6.928886 6.018014 4.917783 4.842363 48 H 3.562235 5.191758 4.590863 4.422782 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773645 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370979782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827070206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000037 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000003151 -0.000002131 2 9 -0.000000411 -0.000001477 -0.000001187 3 9 0.000002444 0.000003045 0.000001339 4 8 0.000000676 0.000001188 -0.000000188 5 7 -0.000001816 0.000001559 0.000000989 6 7 -0.000002208 0.000001076 0.000001280 7 7 -0.000003027 0.000002897 0.000002388 8 7 0.000000136 -0.000000880 -0.000000494 9 7 -0.000000155 0.000001813 0.000001010 10 6 -0.000003014 0.000002153 0.000002503 11 6 -0.000002436 0.000000475 0.000001287 12 6 -0.000001890 -0.000000816 0.000000256 13 6 0.000000392 0.000000376 -0.000000307 14 6 0.000000745 -0.000001810 -0.000000855 15 6 0.000002637 -0.000000826 -0.000001111 16 6 0.000000535 -0.000001727 -0.000001357 17 6 -0.000000565 -0.000002752 -0.000001818 18 6 0.000000131 -0.000001672 -0.000001209 19 6 0.000000244 0.000000894 0.000000991 20 6 0.000000066 -0.000000929 -0.000000371 21 6 -0.000000873 -0.000001342 -0.000000956 22 6 -0.000000469 -0.000000822 -0.000000364 23 6 -0.000000428 0.000000680 0.000000241 24 6 0.000000733 0.000000917 0.000000489 25 6 0.000000672 0.000000292 0.000000096 26 6 0.000000648 0.000000213 0.000000321 27 6 0.000001410 0.000001534 0.000000572 28 6 0.000001376 0.000001893 0.000001256 29 6 0.000001373 0.000001219 0.000000364 30 6 0.000000691 0.000000007 -0.000000197 31 6 0.000000028 -0.000000311 -0.000000100 32 1 -0.000003077 0.000003239 0.000002817 33 1 -0.000002304 0.000000788 0.000001167 34 1 0.000000283 0.000000421 0.000000451 35 1 0.000000384 -0.000001959 -0.000001400 36 1 -0.000000726 -0.000003525 -0.000002105 37 1 -0.000001491 -0.000002231 -0.000001121 38 1 -0.000001425 -0.000001077 -0.000000371 39 1 0.000001332 0.000001821 0.000000915 40 1 0.000001315 0.000000620 0.000000100 41 1 0.000001594 0.000002080 0.000000992 42 1 0.000001510 0.000001547 0.000000697 43 1 0.000000275 -0.000000572 -0.000000492 44 1 -0.000001887 -0.000000998 -0.000000197 45 1 -0.000001664 -0.000000629 0.000000059 46 1 0.000002791 -0.000000359 -0.000000967 47 1 0.000002819 -0.000002021 -0.000002019 48 1 0.000002767 -0.000000862 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000698 RMS 0.000000128 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 20 DE= -1.36D-12 DEPred=-3.92D-11 R= 3.48D-02 Trust test= 3.48D-02 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00314 0.00360 0.00448 0.00822 Eigenvalues --- 0.00934 0.01101 0.01404 0.01504 0.01649 Eigenvalues --- 0.01803 0.01888 0.02049 0.02063 0.02124 Eigenvalues --- 0.02133 0.02150 0.02168 0.02171 0.02180 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02221 Eigenvalues --- 0.02228 0.02242 0.02244 0.02275 0.02393 Eigenvalues --- 0.02473 0.02487 0.02596 0.03230 0.04490 Eigenvalues --- 0.04802 0.04828 0.05190 0.05460 0.05557 Eigenvalues --- 0.05639 0.05856 0.06095 0.06659 0.06858 Eigenvalues --- 0.07545 0.08429 0.08458 0.09479 0.12444 Eigenvalues --- 0.14943 0.15447 0.15727 0.15906 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16026 0.16054 0.16140 0.16744 0.17905 Eigenvalues --- 0.19240 0.19403 0.20616 0.22035 0.22055 Eigenvalues --- 0.22586 0.22939 0.23294 0.23547 0.23890 Eigenvalues --- 0.24187 0.24653 0.24882 0.24972 0.25005 Eigenvalues --- 0.25078 0.25331 0.25814 0.25860 0.26410 Eigenvalues --- 0.27921 0.29078 0.30196 0.30304 0.30554 Eigenvalues --- 0.31615 0.33288 0.34417 0.34490 0.34523 Eigenvalues --- 0.34657 0.34739 0.34931 0.34976 0.35302 Eigenvalues --- 0.35360 0.35386 0.35415 0.35427 0.35445 Eigenvalues --- 0.35698 0.35901 0.35919 0.36475 0.36864 Eigenvalues --- 0.40306 0.40971 0.41755 0.41862 0.42292 Eigenvalues --- 0.42989 0.43734 0.45348 0.45534 0.46318 Eigenvalues --- 0.46665 0.46907 0.47029 0.47262 0.47361 Eigenvalues --- 0.47783 0.47859 0.49228 0.49980 0.51999 Eigenvalues --- 0.52468 0.54083 0.54247 0.56059 0.59326 Eigenvalues --- 0.63955 0.67384 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.97412397D-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= 2.48714745D-03 Quartic linear search produced a step of -0.50202. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 -0.00000 0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 0.00000 2.11031 A5 2.25298 -0.00000 -0.00000 0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 -0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15056 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 -0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 0.00000 1.94250 A16 1.90453 -0.00000 -0.00000 0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 -0.00000 0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 -0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 -0.00000 0.00000 0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 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2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 -0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 -0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 -0.00000 0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 -0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 -0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 -0.00000 -0.00000 -0.00000 0.00047 D2 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 -0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 0.00000 1.26789 D6 -0.84387 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00001 0.00905 D9 3.06006 0.00000 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1.03549 D46 -3.12828 -0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 -0.00000 0.00000 -0.00000 0.00000 -1.06236 D48 -0.03652 -0.00000 -0.00001 0.00000 -0.00000 -0.03652 D49 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13799 D50 2.03873 -0.00000 -0.00001 0.00000 -0.00001 2.03872 D51 -1.06274 -0.00000 -0.00000 0.00000 -0.00000 -1.06274 D52 -2.14295 -0.00000 -0.00001 0.00000 -0.00000 -2.14296 D53 1.03877 -0.00000 -0.00000 0.00000 -0.00000 1.03877 D54 1.00471 -0.00000 0.00000 -0.00000 0.00000 1.00471 D55 3.10175 -0.00000 0.00000 -0.00000 0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 -0.00000 0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 -0.00000 0.00000 -1.11471 D58 0.98233 0.00000 0.00000 -0.00000 0.00000 0.98234 D59 3.07768 0.00000 0.00000 -0.00000 0.00000 3.07768 D60 3.09075 -0.00000 0.00000 -0.00000 0.00000 3.09075 D61 -1.09539 0.00000 0.00000 -0.00000 0.00000 -1.09539 D62 0.99995 -0.00000 0.00000 -0.00000 0.00000 0.99996 D63 2.33839 -0.00000 -0.00001 -0.00000 -0.00001 2.33838 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0.00000 -0.00000 0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 -0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 -0.00000 0.00000 0.03132 D103 0.00070 0.00000 -0.00000 0.00000 -0.00000 0.00070 D104 3.13482 0.00000 -0.00000 0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 -0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 -0.00000 0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 -0.00000 0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.616543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980033 6.701042 2 9 0 -2.023375 10.794024 2.825018 3 9 0 2.453634 9.489754 0.045727 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085629 11.151011 5.101071 6 7 0 2.099166 10.864257 5.943949 7 7 0 2.720099 12.465439 4.470015 8 7 0 -0.528352 7.361662 6.474602 9 7 0 3.815256 4.274198 11.918047 10 6 0 3.051926 11.679438 5.526743 11 6 0 1.474347 12.097759 4.227888 12 6 0 -0.145477 10.401976 5.141275 13 6 0 -0.085826 9.166864 4.199562 14 6 0 -1.387691 8.318528 4.368461 15 6 0 -1.373736 7.096056 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201463 7.295583 8.058543 18 6 0 -0.887476 7.036879 7.762693 19 6 0 3.017579 4.745694 11.214969 20 6 0 0.113073 6.454863 8.663756 21 6 0 -0.089187 6.422534 10.051708 22 6 0 0.858096 5.860025 10.892434 23 6 0 2.036347 5.324091 10.351619 24 6 0 2.254304 5.358991 8.967170 25 6 0 1.297608 5.920746 8.135309 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197642 9.329746 2.026560 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608165 0.125782 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902507 10.449401 2.143536 32 1 0 4.019785 11.711747 6.008354 33 1 0 0.825613 12.483202 3.454288 34 1 0 0.860968 7.951812 5.348074 35 1 0 -2.244079 8.951523 4.121466 36 1 0 -2.739456 7.102564 8.976081 37 1 0 -0.985682 6.857076 10.482780 38 1 0 0.698374 5.840207 11.965568 39 1 0 3.167639 4.944055 8.553199 40 1 0 1.457869 5.943455 7.062755 41 1 0 1.969174 8.714700 2.472978 42 1 0 0.530395 10.966646 -0.887193 43 1 0 -1.543315 11.551547 0.427779 44 1 0 -0.972225 11.058487 4.867401 45 1 0 -0.283419 10.075674 6.173364 46 1 0 -0.493027 6.482794 3.647101 47 1 0 -2.268689 6.487755 3.597698 48 1 0 -1.344303 7.409094 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869594 5.494335 2.822016 0.000000 6 N 5.903557 5.169914 6.066624 3.049071 1.349048 7 N 7.600617 5.291520 5.338543 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341738 9 N 9.345730 12.620655 13.038713 8.928114 10.060447 10 C 7.186181 5.817384 5.932471 3.982870 2.080086 11 C 6.561674 3.987710 5.025054 3.737057 1.345318 12 C 4.052627 3.007533 5.792421 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744854 3.805211 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245059 17 C 1.715362 6.297666 9.523106 4.945675 5.866510 18 C 2.542094 6.307697 8.759633 4.032416 5.282372 19 C 8.185281 11.505859 12.148091 7.894879 9.063127 20 C 3.980492 7.581794 9.431820 4.690864 5.974312 21 C 4.701271 8.664644 10.770025 6.003686 6.946041 22 C 6.075833 9.885870 11.548668 6.882476 7.847687 23 C 6.760517 10.151415 11.123772 6.684770 7.900957 24 C 6.290485 9.250090 9.833366 5.536756 7.061163 25 C 4.973158 7.935803 8.917150 4.407175 6.050389 26 C 5.253351 2.376715 3.627328 2.356213 2.963607 27 C 6.423285 3.627202 2.350919 2.645232 3.575216 28 C 7.601751 4.083195 1.345368 4.031754 4.576936 29 C 7.845740 3.620655 2.355084 4.944346 5.053951 30 C 6.922779 2.347202 3.613452 4.795263 4.638888 31 C 5.590266 1.356292 4.072519 3.683150 3.632073 32 H 7.976580 6.891707 6.553091 4.702678 3.121996 33 H 6.739745 3.371355 4.819697 4.225106 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263692 6.242584 3.360546 4.109055 36 H 2.451843 7.209385 10.602739 6.007185 6.785049 37 H 4.427606 8.672813 11.300087 6.506781 7.189645 38 H 6.778053 10.746994 12.588993 7.901559 8.687688 39 H 7.115988 9.694371 9.672138 5.731794 7.401233 40 H 4.910687 7.321577 7.925053 3.572344 5.577222 41 H 6.562665 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509108 2.598153 5.988993 6.016775 43 H 7.363399 2.559503 4.513597 5.765325 5.376935 44 H 4.115157 2.312183 6.119312 3.364116 2.073143 45 H 3.468125 3.841210 6.736668 2.722465 2.044616 46 H 4.222893 4.648064 5.540263 2.598877 5.137941 47 H 3.519449 4.381914 6.627883 3.930628 5.937805 48 H 4.645583 3.478846 4.927517 3.332808 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058902 11.125151 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811678 0.000000 11 C 2.203812 1.321254 5.611518 11.217241 2.085850 12 C 2.428253 3.594439 3.341835 9.957997 3.464662 13 C 3.270813 4.339004 2.937753 9.936380 4.233193 14 C 4.595766 5.837904 2.467769 10.021154 5.687489 15 C 5.701945 6.829591 3.157887 10.329808 6.703238 16 C 4.697470 6.389792 1.303871 8.880534 5.955007 17 C 5.975145 7.989163 2.304894 7.760505 7.295635 18 C 5.184273 7.302437 1.376093 6.856753 6.486271 19 C 8.127973 10.255602 6.472094 1.163149 8.968495 20 C 5.548394 7.778887 2.454813 5.389979 6.765641 21 C 6.433621 8.692760 3.724314 4.831485 7.614259 22 C 7.146334 9.399256 4.867688 3.508779 8.213957 23 C 7.079897 9.276833 5.075494 2.592391 8.043710 24 C 6.282666 8.422765 4.238722 3.510132 7.240220 25 C 5.466522 7.634846 2.858027 4.833092 6.560852 26 C 3.970466 4.236539 4.396730 11.259698 4.553485 27 C 4.302721 4.256867 5.161152 11.412800 4.605507 28 C 5.370620 4.787562 6.516202 12.722897 5.422530 29 C 6.071510 5.271216 7.188681 13.818819 6.119092 30 C 5.841221 5.250445 6.664542 13.701315 6.079282 31 C 4.860585 4.753966 5.332191 12.487254 5.347581 32 H 2.100277 2.150284 6.310799 9.501760 1.081547 33 H 3.231305 2.149673 6.098007 12.163919 3.146042 34 H 3.220332 4.959857 1.883495 8.088091 4.327518 35 H 5.083678 6.091975 3.317924 10.926096 6.120784 36 H 6.837867 8.880979 3.348658 7.721339 8.147749 37 H 6.795202 9.018863 4.065618 5.637398 8.007481 38 H 7.966379 10.206095 5.828412 3.488495 9.005237 39 H 6.557333 8.569942 4.881162 3.491464 7.384998 40 H 5.086972 7.131045 2.510440 5.649563 6.148321 41 H 4.084744 4.315101 4.907275 10.598840 4.391754 42 H 7.009710 5.978367 8.265161 14.817333 6.928547 43 H 6.645914 5.945719 7.426261 14.618494 6.865277 44 H 3.260387 3.971232 4.055445 10.893033 4.124815 45 H 2.520160 4.199226 2.741641 9.135516 3.756955 46 H 5.584998 6.840571 2.961151 9.583723 6.565429 47 H 6.613382 7.834644 3.474055 10.542411 7.680086 48 H 6.031483 6.810633 4.159028 11.274093 6.881859 11 12 13 14 15 11 C 0.000000 12 C 2.516701 0.000000 13 C 3.320405 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532977 0.000000 16 C 5.410995 2.952645 2.505942 1.501793 2.481197 17 C 7.158658 4.731512 4.782191 3.914761 4.692838 18 C 6.609505 4.329696 4.227929 3.662465 4.346791 19 C 10.259323 8.881903 8.854028 8.890794 9.230503 20 C 7.305632 5.296642 5.227193 4.916818 5.465515 21 C 8.280682 6.320717 6.463666 6.130269 6.765420 22 C 9.149057 7.396776 7.524673 7.324617 7.873634 23 C 9.148688 7.595587 7.557667 7.515908 7.905023 24 C 8.275271 6.769646 6.534997 6.570473 6.833008 25 C 7.311270 5.579261 5.285951 5.210503 5.525365 26 C 3.187476 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047430 4.346545 5.135825 5.140767 30 C 4.214211 4.366170 3.844328 4.425914 4.669255 31 C 3.565255 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157926 6.591204 7.548025 33 H 1.080685 2.849639 3.519126 4.804053 5.818813 34 H 4.338193 2.656877 1.921419 2.480038 3.058313 35 H 4.872045 2.747355 2.170376 1.093202 2.158649 36 H 8.077960 5.685119 5.841081 4.953383 5.698568 37 H 8.522920 6.465596 6.754531 6.299393 7.053927 38 H 9.981521 8.251835 8.484837 8.258921 8.859734 39 H 8.529421 7.239258 6.882681 7.046285 7.166819 40 H 6.775854 5.112847 4.579436 4.582292 4.737597 41 H 3.843131 3.799798 2.721869 3.875352 3.838900 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883182 5.049012 4.694394 5.099569 5.382869 44 H 2.734004 1.090655 2.193160 2.815835 4.229575 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424025 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850563 6.217653 5.717385 10.207846 6.707901 27 C 4.869647 7.216409 6.519830 10.428450 7.313933 28 C 6.130065 8.517351 7.879109 11.761414 8.698706 29 C 6.577019 8.976597 8.525819 12.817244 9.498398 30 C 5.864122 8.199845 7.934000 12.646731 9.046243 31 C 4.513044 6.827970 6.574227 11.410094 7.713690 32 H 6.742788 7.899982 7.000950 8.754379 7.067418 33 H 5.678765 7.567942 7.152584 11.175952 7.999196 34 H 2.422470 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941766 37 H 4.824614 2.747241 2.727792 4.584771 2.162842 38 H 6.863006 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048182 9.605934 13.832884 10.571234 43 H 6.508796 8.762132 8.637900 13.545659 9.826044 44 H 3.364402 5.084670 4.956131 9.801097 6.064944 45 H 2.554752 3.868035 3.482115 8.045064 4.412429 46 H 2.756352 4.800021 4.171414 8.521414 5.053213 47 H 2.703749 4.533899 4.422269 9.434099 5.598108 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970254 9.002736 8.953858 7.854233 6.653597 27 C 8.631964 9.526698 9.276600 8.065699 6.996292 28 C 10.018280 10.911246 10.636137 9.404702 8.362129 29 C 10.782675 11.776744 11.628587 10.451183 9.325324 30 C 10.267713 11.364897 11.380585 10.295881 9.077245 31 C 8.911584 10.035204 10.113273 9.079632 7.826275 32 H 7.823563 8.251858 7.974969 7.226965 6.743136 33 H 9.005248 9.959595 10.014585 9.120713 8.074687 34 H 5.036433 5.925834 5.772512 4.664972 3.476286 35 H 6.797581 8.063922 8.384218 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289695 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180955 8.959403 8.577513 7.315505 6.349739 42 H 11.861382 12.843075 12.665592 11.468484 10.366064 43 H 11.001876 12.151922 12.250624 11.211194 9.959056 44 H 7.010624 8.165482 8.485956 7.726762 6.498288 45 H 5.331482 6.429958 6.739189 6.040901 4.859249 46 H 6.417609 7.396501 7.258849 6.092117 4.864801 47 H 6.812395 7.961406 8.093385 7.110752 5.799128 48 H 7.819728 8.912245 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522098 5.430755 6.214680 7.003687 7.075278 33 H 3.018915 3.481537 3.849940 3.845903 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273248 9.076820 10.449928 11.100012 10.460138 38 H 9.978306 10.545617 11.931035 12.767680 12.311523 39 H 8.081002 8.106305 9.389806 10.529004 10.516394 40 H 5.844096 6.074368 7.418313 8.428363 8.269206 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330383 3.686415 4.788439 5.494097 5.260592 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207393 3.968318 4.286398 3.889953 31 32 33 34 35 31 C 0.000000 32 H 6.384301 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954917 4.911330 0.000000 35 H 2.820579 7.100365 4.726616 3.485012 0.000000 36 H 7.826836 8.702833 8.494184 5.181381 5.218364 37 H 9.080458 8.285108 9.183342 5.565408 6.814439 38 H 10.967215 8.999731 10.797567 6.948132 8.936903 39 H 9.378630 7.280387 9.398016 4.963885 8.061435 40 H 7.076273 6.399091 7.495937 2.707383 5.603933 41 H 3.371094 5.068153 4.058610 3.174318 4.530465 42 H 3.392060 7.763993 4.608206 6.933762 6.070017 43 H 2.137565 7.881406 3.954688 6.553470 4.571053 44 H 2.792005 5.162236 2.694238 3.639103 2.571640 45 H 4.094198 4.606683 3.797304 2.549806 3.052571 46 H 4.261732 7.299516 6.146616 2.623858 3.063630 47 H 4.435728 8.523277 6.748381 3.873246 2.518946 48 H 3.082650 7.767270 5.619043 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727499 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756247 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737212 9.999345 7.254183 5.385841 42 H 11.086353 12.184554 13.838427 11.504245 9.449568 43 H 9.710699 11.110899 13.067714 11.483662 9.191339 44 H 5.971070 7.013167 8.966901 8.252870 6.073589 45 H 4.767255 5.424353 7.242425 6.626230 4.571469 46 H 5.816235 6.863622 8.427885 6.311734 3.970337 47 H 5.433839 7.013334 8.901911 7.516226 5.117627 48 H 6.732682 8.112856 9.909473 8.021024 5.636716 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458494 6.095851 4.759804 4.397127 47 H 4.917699 6.928895 6.018019 4.917780 4.842366 48 H 3.562241 5.191768 4.590868 4.422782 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370798570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826888863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3099 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000003260 -0.000002070 2 9 -0.000000367 -0.000001543 -0.000000928 3 9 0.000002357 0.000003044 0.000001421 4 8 0.000000770 0.000000855 0.000000318 5 7 -0.000002014 0.000000603 0.000000806 6 7 -0.000002472 0.000001673 0.000001687 7 7 -0.000002756 0.000002261 0.000002334 8 7 0.000000458 -0.000001014 -0.000000780 9 7 -0.000000086 0.000001734 0.000001068 10 6 -0.000002750 0.000002399 0.000002156 11 6 -0.000002534 0.000001346 0.000001647 12 6 -0.000001635 -0.000000455 0.000000063 13 6 0.000000182 0.000000051 -0.000000183 14 6 0.000000782 -0.000001447 -0.000001047 15 6 0.000002499 -0.000000972 -0.000001248 16 6 0.000000318 -0.000001646 -0.000001262 17 6 -0.000000535 -0.000002749 -0.000001762 18 6 -0.000000030 -0.000001585 -0.000001037 19 6 0.000000085 0.000001058 0.000000867 20 6 -0.000000012 -0.000000916 -0.000000515 21 6 -0.000000873 -0.000001362 -0.000000740 22 6 -0.000000785 -0.000000742 -0.000000290 23 6 -0.000000109 0.000000493 0.000000268 24 6 0.000000777 0.000000944 0.000000468 25 6 0.000000727 0.000000297 -0.000000004 26 6 0.000000501 0.000000308 0.000000113 27 6 0.000001348 0.000001500 0.000000648 28 6 0.000001603 0.000001896 0.000000970 29 6 0.000001285 0.000001222 0.000000438 30 6 0.000000606 0.000000013 -0.000000118 31 6 0.000000106 -0.000000366 -0.000000217 32 1 -0.000003167 0.000003155 0.000002825 33 1 -0.000002350 0.000000852 0.000001104 34 1 0.000000557 0.000000420 0.000000271 35 1 0.000000389 -0.000001975 -0.000001431 36 1 -0.000000781 -0.000003493 -0.000002130 37 1 -0.000001471 -0.000002273 -0.000001134 38 1 -0.000001445 -0.000001094 -0.000000359 39 1 0.000001362 0.000001849 0.000000889 40 1 0.000001349 0.000000662 0.000000080 41 1 0.000001588 0.000002095 0.000000996 42 1 0.000001551 0.000001549 0.000000648 43 1 0.000000276 -0.000000575 -0.000000457 44 1 -0.000001921 -0.000000989 -0.000000203 45 1 -0.000001740 -0.000000715 -0.000000017 46 1 0.000002866 -0.000000351 -0.000000935 47 1 0.000002886 -0.000001931 -0.000001977 48 1 0.000002783 -0.000000829 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 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 21 DE= -8.50D-11 DEPred=-2.62D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00263 0.00304 0.00330 0.00429 0.00821 Eigenvalues --- 0.00920 0.01100 0.01377 0.01508 0.01650 Eigenvalues --- 0.01803 0.01889 0.02049 0.02064 0.02125 Eigenvalues --- 0.02133 0.02155 0.02169 0.02171 0.02181 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02221 Eigenvalues --- 0.02228 0.02243 0.02244 0.02273 0.02395 Eigenvalues --- 0.02473 0.02481 0.02582 0.03224 0.04494 Eigenvalues --- 0.04798 0.04823 0.05184 0.05459 0.05554 Eigenvalues --- 0.05641 0.05891 0.06123 0.06669 0.06819 Eigenvalues --- 0.07628 0.08425 0.08457 0.09484 0.12476 Eigenvalues --- 0.15057 0.15494 0.15744 0.15902 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16028 0.16053 0.16138 0.16764 0.17927 Eigenvalues --- 0.19238 0.19386 0.20600 0.22042 0.22114 Eigenvalues --- 0.22587 0.22948 0.23303 0.23547 0.23900 Eigenvalues --- 0.24198 0.24666 0.24875 0.24972 0.25011 Eigenvalues --- 0.25074 0.25358 0.25835 0.25858 0.26425 Eigenvalues --- 0.27800 0.29094 0.30171 0.30308 0.30521 Eigenvalues --- 0.31575 0.33288 0.34426 0.34482 0.34527 Eigenvalues --- 0.34654 0.34738 0.34930 0.34983 0.35303 Eigenvalues --- 0.35361 0.35386 0.35405 0.35427 0.35450 Eigenvalues --- 0.35702 0.35908 0.35920 0.36475 0.36875 Eigenvalues --- 0.40533 0.41009 0.41783 0.41981 0.42299 Eigenvalues --- 0.43009 0.43719 0.45347 0.45518 0.46271 Eigenvalues --- 0.46645 0.46909 0.47069 0.47141 0.47377 Eigenvalues --- 0.47770 0.47859 0.49148 0.50105 0.52076 Eigenvalues --- 0.52482 0.54088 0.54210 0.55990 0.59317 Eigenvalues --- 0.64037 0.67472 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.81964897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62595483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 -0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05232 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56357 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53035 -0.00000 0.00000 -0.00001 -0.00001 0.53034 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 0.00000 0.00000 0.00000 -3.13832 D30 0.93288 -0.00000 0.00000 -0.00001 -0.00001 0.93287 D31 3.05602 -0.00000 0.00000 -0.00001 -0.00001 3.05601 D32 -1.11409 -0.00000 0.00000 -0.00001 -0.00001 -1.11410 D33 3.05555 -0.00000 0.00000 -0.00001 -0.00001 3.05554 D34 -1.10450 -0.00000 0.00000 -0.00001 -0.00001 -1.10450 D35 1.00858 -0.00000 0.00000 -0.00001 -0.00001 1.00858 D36 -1.12918 0.00000 0.00000 -0.00001 -0.00001 -1.12918 D37 0.99396 0.00000 0.00000 -0.00001 -0.00001 0.99396 D38 3.10704 -0.00000 0.00000 -0.00001 -0.00001 3.10703 D39 -1.03631 0.00000 0.00000 -0.00000 -0.00000 -1.03631 D40 1.08312 -0.00000 0.00000 -0.00000 -0.00000 1.08311 D41 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D42 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D43 -1.03239 -0.00000 0.00000 -0.00000 -0.00000 -1.03239 D44 1.03353 0.00000 0.00000 -0.00000 -0.00000 1.03353 D45 1.03549 -0.00000 0.00000 -0.00000 -0.00000 1.03548 D46 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D47 -1.06236 -0.00000 0.00000 -0.00000 -0.00000 -1.06236 D48 -0.03652 -0.00000 0.00000 0.00000 0.00000 -0.03652 D49 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13798 D50 2.03872 0.00000 0.00000 0.00000 0.00000 2.03873 D51 -1.06274 0.00000 0.00000 0.00000 0.00000 -1.06274 D52 -2.14296 0.00000 0.00000 0.00000 0.00000 -2.14295 D53 1.03877 0.00000 0.00000 0.00000 0.00000 1.03877 D54 1.00471 -0.00000 0.00000 -0.00000 -0.00000 1.00471 D55 3.10175 -0.00000 0.00000 -0.00000 -0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 -0.00000 -0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 -0.00000 -0.00000 -1.11471 D58 0.98234 0.00000 0.00000 -0.00000 -0.00000 0.98233 D59 3.07768 0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.09075 -0.00000 0.00000 -0.00000 -0.00000 3.09075 D61 -1.09539 -0.00000 0.00000 -0.00000 -0.00000 -1.09539 D62 0.99996 -0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33838 0.00000 0.00000 0.00001 0.00001 2.33839 D64 -0.80419 0.00000 0.00000 0.00001 0.00001 -0.80419 D65 -1.81057 0.00000 0.00000 0.00001 0.00001 -1.81057 D66 1.33004 -0.00000 0.00000 0.00001 0.00001 1.33004 D67 0.27591 0.00000 0.00000 0.00001 0.00001 0.27592 D68 -2.86666 0.00000 0.00000 0.00001 0.00001 -2.86666 D69 -0.01415 -0.00000 0.00000 0.00000 0.00000 -0.01415 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10004 -0.00000 0.00000 0.00000 0.00000 3.10004 D72 -0.02902 0.00000 0.00000 0.00000 0.00000 -0.02902 D73 2.85497 0.00000 0.00000 0.00002 0.00002 2.85499 D74 -0.28476 0.00000 0.00000 0.00002 0.00002 -0.28474 D75 -0.29975 0.00000 0.00000 0.00002 0.00002 -0.29973 D76 2.84370 0.00000 0.00000 0.00002 0.00002 2.84372 D77 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02983 0.00000 0.00000 0.00000 0.00000 -0.02983 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D81 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D82 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000018 0.000004 NO Predicted change in Energy=-5.995223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980027 6.701040 2 9 0 -2.023374 10.794032 2.825020 3 9 0 2.453622 9.489741 0.045718 4 8 0 1.048727 8.394752 4.496550 5 7 0 1.085635 11.151006 5.101074 6 7 0 2.099163 10.864253 5.943964 7 7 0 2.720121 12.465416 4.470020 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815263 4.274214 11.918048 10 6 0 3.051934 11.679421 5.526757 11 6 0 1.474368 12.097745 4.227888 12 6 0 -0.145475 10.401979 5.141274 13 6 0 -0.085828 9.166866 4.199561 14 6 0 -1.387694 8.318533 4.368462 15 6 0 -1.373743 7.096062 3.443590 16 6 0 -1.518342 7.871265 5.796140 17 6 0 -2.201466 7.295576 8.058541 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017585 4.745708 11.214970 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089199 6.422511 10.051705 22 6 0 0.858085 5.860006 10.892431 23 6 0 2.036351 5.324101 10.351619 24 6 0 2.254320 5.359026 8.967172 25 6 0 1.297622 5.920777 8.135312 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197635 9.329741 2.026555 28 6 0 1.341930 9.809626 0.732616 29 6 0 0.382596 10.608161 0.125778 30 6 0 -0.760673 10.930800 0.851132 31 6 0 -0.902509 10.449405 2.143536 32 1 0 4.019789 11.711726 6.008375 33 1 0 0.825643 12.483187 3.454279 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739461 7.102554 8.976076 37 1 0 -0.985706 6.857029 10.482776 38 1 0 0.698353 5.840167 11.965563 39 1 0 3.167666 4.944113 8.553203 40 1 0 1.457892 5.943505 7.062759 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530386 10.966640 -0.887198 43 1 0 -1.543318 11.551551 0.427779 44 1 0 -0.972219 11.058495 4.867398 45 1 0 -0.283422 10.075677 6.173362 46 1 0 -0.493034 6.482798 3.647098 47 1 0 -2.268696 6.487761 3.597700 48 1 0 -1.344312 7.409100 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410568 3.869598 5.494344 2.822011 0.000000 6 N 5.903557 5.169918 6.066649 3.049075 1.349048 7 N 7.600625 5.291531 5.338550 4.400519 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345731 12.620652 13.038712 8.928112 10.060431 10 C 7.186183 5.817392 5.932493 3.982865 2.080086 11 C 6.561686 3.987719 5.025054 3.737045 1.345318 12 C 4.052637 3.007531 5.792424 2.422962 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744849 3.805212 5.650129 2.943413 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245058 17 C 1.715362 6.297670 9.523105 4.945677 5.866514 18 C 2.542094 6.307699 8.759633 4.032417 5.282370 19 C 8.185282 11.505857 12.148090 7.894877 9.063112 20 C 3.980493 7.581794 9.431819 4.690864 5.974305 21 C 4.701271 8.664652 10.770033 6.003695 6.946053 22 C 6.075833 9.885876 11.548675 6.882483 7.847693 23 C 6.760518 10.151414 11.123770 6.684769 7.900944 24 C 6.290487 9.250081 9.833355 5.536746 7.061132 25 C 4.973159 7.935794 8.917139 4.407163 6.050358 26 C 5.253353 2.376715 3.627328 2.356213 2.963611 27 C 6.423286 3.627202 2.350919 2.645232 3.575222 28 C 7.601751 4.083195 1.345368 4.031754 4.576944 29 C 7.845741 3.620655 2.355084 4.944346 5.053960 30 C 6.922781 2.347202 3.613452 4.795263 4.638896 31 C 5.590270 1.356292 4.072519 3.683150 3.632079 32 H 7.976578 6.891715 6.553120 4.702674 3.121996 33 H 6.739762 3.371366 4.819681 4.225091 2.134065 34 H 4.087424 4.771102 5.746019 0.978028 3.216568 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209388 10.602739 6.007187 6.785055 37 H 4.427605 8.672829 11.300103 6.506797 7.189674 38 H 6.778052 10.747004 12.589005 7.901571 8.687705 39 H 7.115990 9.694356 9.672119 5.731775 7.401187 40 H 4.910690 7.321561 7.925032 3.572318 5.577172 41 H 6.562664 4.515304 2.593638 2.245983 3.690958 42 H 8.884604 4.509108 2.598153 5.988992 6.016784 43 H 7.363402 2.559503 4.513597 5.765325 5.376943 44 H 4.115174 2.312179 6.119311 3.364116 2.073144 45 H 3.468132 3.841205 6.736672 2.722467 2.044615 46 H 4.222889 4.648063 5.540254 2.598877 5.137938 47 H 3.519440 4.381916 6.627876 3.930628 5.937805 48 H 4.645578 3.478846 4.927511 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373318 0.000000 9 N 9.058879 11.125118 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811644 0.000000 11 C 2.203812 1.321254 5.611511 11.217219 2.085850 12 C 2.428252 3.594440 3.341834 9.957993 3.464662 13 C 3.270818 4.339001 2.937752 9.936378 4.233194 14 C 4.595766 5.837902 2.467770 10.021154 5.687487 15 C 5.701948 6.829587 3.157889 10.329813 6.703237 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975141 7.989164 2.304894 7.760506 7.295631 18 C 5.184264 7.302429 1.376093 6.856753 6.486260 19 C 8.127952 10.255571 6.472094 1.163149 8.968463 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433626 8.692766 3.724317 4.831485 7.614261 22 C 7.146334 9.399254 4.867690 3.508779 8.213953 23 C 7.079877 9.276806 5.075494 2.592391 8.043681 24 C 6.282626 8.422715 4.238720 3.510132 7.240169 25 C 5.466482 7.634800 2.858025 4.833092 6.560804 26 C 3.970479 4.236542 4.396729 11.259696 4.553494 27 C 4.302739 4.256870 5.161150 11.412798 4.605522 28 C 5.370642 4.787570 6.516200 12.722895 5.422550 29 C 6.071529 5.271230 7.188679 13.818817 6.119113 30 C 5.841236 5.250460 6.664541 13.701313 6.079300 31 C 4.860596 4.753976 5.332190 12.487251 5.347593 32 H 2.100277 2.150284 6.310783 9.501718 1.081547 33 H 3.231305 2.149673 6.098001 12.163899 3.146042 34 H 3.220328 4.959842 1.883494 8.088089 4.327507 35 H 5.083678 6.091979 3.317924 10.926096 6.120785 36 H 6.837863 8.880984 3.348658 7.721341 8.147746 37 H 6.795225 9.018891 4.065623 5.637397 8.007504 38 H 7.966390 10.206108 5.828415 3.488495 9.005246 39 H 6.557278 8.569871 4.881159 3.491465 7.384927 40 H 5.086914 7.130978 2.510435 5.649563 6.148252 41 H 4.084764 4.315097 4.907273 10.598839 4.391766 42 H 7.009730 5.978383 8.265159 14.817331 6.928570 43 H 6.645927 5.945736 7.426261 14.618492 6.865294 44 H 3.260385 3.971235 4.055448 10.893031 4.124816 45 H 2.520156 4.199226 2.741639 9.135514 3.756952 46 H 5.585000 6.840562 2.961155 9.583730 6.565425 47 H 6.613382 7.834641 3.474057 10.542416 7.680084 48 H 6.031490 6.810632 4.159031 11.274098 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532977 0.000000 16 C 5.410995 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731520 4.782194 3.914761 4.692835 18 C 6.609503 4.329700 4.227930 3.662466 4.346792 19 C 10.259302 8.881899 8.854026 8.890795 9.230507 20 C 7.305624 5.296643 5.227193 4.916819 5.465517 21 C 8.280693 6.320733 6.463675 6.130273 6.765420 22 C 9.149062 7.396787 7.524680 7.324620 7.873634 23 C 9.148670 7.595585 7.557666 7.515908 7.905027 24 C 8.275233 6.769630 6.534988 6.570471 6.833015 25 C 7.311234 5.579244 5.285940 5.210501 5.525372 26 C 3.187477 2.502562 1.520227 2.534743 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689078 28 C 4.179708 4.690365 3.804121 4.784723 4.699754 29 C 4.498681 5.047432 4.346545 5.135823 5.140763 30 C 4.214220 4.366170 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157927 6.591202 7.548025 33 H 1.080685 2.849640 3.519120 4.804053 5.818808 34 H 4.338181 2.656877 1.921419 2.480039 3.058315 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685128 5.841084 4.953382 5.698564 37 H 8.522951 6.465624 6.754548 6.299399 7.053924 38 H 9.981538 8.251854 8.484849 8.258925 8.859733 39 H 8.529365 7.239231 6.882665 7.046281 7.166828 40 H 6.775798 5.112815 4.579414 4.582287 4.737608 41 H 3.843124 3.799800 2.721869 3.875349 3.838894 42 H 5.323026 6.092463 5.430840 6.189787 6.112513 43 H 4.883194 5.049011 4.694394 5.099569 5.382867 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208722 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769029 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519830 10.428448 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199847 7.934001 12.646729 9.046243 31 C 4.513044 6.827972 6.574228 11.410092 7.713690 32 H 6.742780 7.899973 7.000935 8.754339 7.067394 33 H 5.678767 7.567953 7.152585 11.175934 7.999191 34 H 2.422470 4.141953 3.118421 7.024998 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113835 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832882 10.571233 43 H 6.508796 8.762135 8.637901 13.545657 9.826044 44 H 3.364409 5.084683 4.956139 9.801096 6.064948 45 H 2.554752 3.868043 3.482119 8.045062 4.412431 46 H 2.756353 4.800018 4.171415 8.521421 5.053217 47 H 2.703747 4.533893 4.422268 9.434103 5.598108 48 H 3.435149 5.727507 5.398277 10.192259 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953857 7.854223 6.653587 27 C 8.631973 9.526705 9.276599 8.065688 6.996280 28 C 10.018288 10.911253 10.636136 9.404691 8.362118 29 C 10.782684 11.776751 11.628586 10.451173 9.325313 30 C 10.267721 11.364903 11.380584 10.295872 9.077235 31 C 8.911593 10.035210 10.113272 9.079623 7.826265 32 H 7.823560 8.251848 7.974933 7.226906 6.743081 33 H 9.005262 9.959602 10.014571 9.120679 8.074655 34 H 5.036441 5.925840 5.772511 4.664962 3.476274 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939953 4.261300 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959410 8.577512 7.315494 6.349727 42 H 11.861391 12.843082 12.665591 11.468474 10.366054 43 H 11.001884 12.151928 12.250623 11.211184 9.959047 44 H 7.010643 8.165497 8.485956 7.726750 6.498276 45 H 5.331500 6.429972 6.739188 6.040887 4.859233 46 H 6.417609 7.396502 7.258855 6.092127 4.864810 47 H 6.812389 7.961403 8.093389 7.110763 5.799139 48 H 7.819729 8.912246 8.891415 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430773 6.214705 7.003712 7.075297 33 H 3.018907 3.481522 3.849927 3.845898 3.420918 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271949 8.291980 9.588568 10.018198 9.197054 37 H 8.273264 9.076836 10.449944 11.100029 10.460154 38 H 9.978318 10.545629 11.931048 12.767692 12.311535 39 H 8.080985 8.106287 9.389788 10.528986 10.516377 40 H 5.844075 6.074346 7.418292 8.428344 8.269188 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466090 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005104 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429092 4.954906 4.911317 0.000000 35 H 2.820579 7.100365 4.726622 3.485012 0.000000 36 H 7.826839 8.702826 8.494199 5.181383 5.218364 37 H 9.080474 8.285127 9.183376 5.565423 6.814445 38 H 10.967226 8.999735 10.797586 6.948142 8.936907 39 H 9.378614 7.280306 9.397964 4.963869 8.061431 40 H 7.076255 6.399017 7.495886 2.707356 5.603928 41 H 3.371094 5.068170 4.058591 3.174318 4.530463 42 H 3.392060 7.764021 4.608201 6.933762 6.070016 43 H 2.137565 7.881426 3.954696 6.553470 4.571054 44 H 2.792002 5.162236 2.694245 3.639104 2.571644 45 H 4.094196 4.606680 3.797307 2.549808 3.052566 46 H 4.261729 7.299513 6.146605 2.623860 3.063630 47 H 4.435727 8.523275 6.748380 3.873247 2.518947 48 H 3.082648 7.767275 5.619038 3.724050 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962365 2.478615 0.000000 41 H 8.189049 8.737228 9.999357 7.254163 5.385817 42 H 11.086354 12.184570 13.838439 11.504228 9.449549 43 H 9.710701 11.110915 13.067726 11.483646 9.191322 44 H 5.971085 7.013200 8.966923 8.252847 6.073564 45 H 4.767263 5.424384 7.242446 6.626206 4.571438 46 H 5.816231 6.863619 8.427885 6.311747 3.970352 47 H 5.433831 7.013322 8.901903 7.516242 5.117647 48 H 6.732678 8.112856 9.909474 8.021033 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759806 4.397127 47 H 4.917694 6.928891 6.018018 4.917784 4.842364 48 H 3.562237 5.191762 4.590865 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371317270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827407722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 -0.000003190 -0.000002105 2 9 -0.000000439 -0.000001541 -0.000000952 3 9 0.000002367 0.000003054 0.000001415 4 8 0.000000680 0.000000917 0.000000288 5 7 -0.000002009 0.000001192 0.000000987 6 7 -0.000002238 0.000001201 0.000001452 7 7 -0.000003076 0.000002591 0.000002373 8 7 0.000000298 -0.000000972 -0.000000641 9 7 -0.000000086 0.000001735 0.000001070 10 6 -0.000002865 0.000002303 0.000002361 11 6 -0.000002429 0.000000919 0.000001247 12 6 -0.000001688 -0.000000539 0.000000172 13 6 0.000000286 0.000000075 -0.000000187 14 6 0.000000785 -0.000001457 -0.000000971 15 6 0.000002498 -0.000000979 -0.000001238 16 6 0.000000430 -0.000001725 -0.000001252 17 6 -0.000000455 -0.000002788 -0.000001783 18 6 0.000000087 -0.000001620 -0.000001130 19 6 0.000000267 0.000000943 0.000001013 20 6 -0.000000023 -0.000000890 -0.000000503 21 6 -0.000000868 -0.000001333 -0.000000882 22 6 -0.000000843 -0.000000674 -0.000000233 23 6 -0.000000249 0.000000567 0.000000234 24 6 0.000000732 0.000000948 0.000000248 25 6 0.000000672 0.000000293 0.000000030 26 6 0.000000574 0.000000339 0.000000138 27 6 0.000001367 0.000001523 0.000000596 28 6 0.000001524 0.000001913 0.000001016 29 6 0.000001321 0.000001205 0.000000439 30 6 0.000000639 0.000000012 -0.000000173 31 6 0.000000181 -0.000000355 -0.000000218 32 1 -0.000003116 0.000003182 0.000002860 33 1 -0.000002302 0.000000832 0.000001170 34 1 0.000000510 0.000000459 0.000000286 35 1 0.000000395 -0.000001973 -0.000001425 36 1 -0.000000780 -0.000003505 -0.000002088 37 1 -0.000001461 -0.000002240 -0.000001119 38 1 -0.000001418 -0.000001078 -0.000000330 39 1 0.000001377 0.000001799 0.000000906 40 1 0.000001337 0.000000618 0.000000127 41 1 0.000001574 0.000002106 0.000000994 42 1 0.000001543 0.000001549 0.000000666 43 1 0.000000260 -0.000000574 -0.000000460 44 1 -0.000001897 -0.000001021 -0.000000220 45 1 -0.000001759 -0.000000685 -0.000000000 46 1 0.000002850 -0.000000351 -0.000000945 47 1 0.000002885 -0.000001940 -0.000001991 48 1 0.000002785 -0.000000846 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000058 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 22 DE= 5.18D-11 DEPred=-6.00D-12 R=-8.65D+00 Trust test=-8.65D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00251 0.00316 0.00359 0.00462 0.00822 Eigenvalues --- 0.00920 0.01081 0.01391 0.01495 0.01649 Eigenvalues --- 0.01803 0.01889 0.02047 0.02064 0.02124 Eigenvalues --- 0.02134 0.02153 0.02169 0.02171 0.02180 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02228 0.02244 0.02244 0.02276 0.02398 Eigenvalues --- 0.02477 0.02488 0.02614 0.03223 0.04486 Eigenvalues --- 0.04809 0.04831 0.05180 0.05455 0.05547 Eigenvalues --- 0.05641 0.05889 0.06133 0.06658 0.06834 Eigenvalues --- 0.07523 0.08430 0.08450 0.09474 0.12446 Eigenvalues --- 0.14911 0.15473 0.15728 0.15897 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16030 0.16047 0.16139 0.16731 0.18009 Eigenvalues --- 0.19232 0.19372 0.20658 0.22043 0.22097 Eigenvalues --- 0.22588 0.22943 0.23296 0.23550 0.23898 Eigenvalues --- 0.24194 0.24660 0.24872 0.24970 0.25012 Eigenvalues --- 0.25080 0.25342 0.25831 0.25855 0.26436 Eigenvalues --- 0.27840 0.29107 0.30161 0.30298 0.30487 Eigenvalues --- 0.31433 0.33287 0.34426 0.34475 0.34526 Eigenvalues --- 0.34657 0.34730 0.34921 0.34970 0.35302 Eigenvalues --- 0.35361 0.35387 0.35396 0.35426 0.35448 Eigenvalues --- 0.35707 0.35903 0.35921 0.36470 0.36886 Eigenvalues --- 0.40474 0.41121 0.41795 0.41914 0.42295 Eigenvalues --- 0.42999 0.43725 0.45353 0.45541 0.46276 Eigenvalues --- 0.46554 0.46910 0.47008 0.47107 0.47364 Eigenvalues --- 0.47768 0.47852 0.49046 0.50151 0.52065 Eigenvalues --- 0.52453 0.54037 0.54176 0.55943 0.59322 Eigenvalues --- 0.64010 0.67459 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.69673380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51318142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 0.00000 0.00000 0.00001 0.00001 3.06007 D10 -0.01088 -0.00000 0.00000 -0.00001 -0.00001 -0.01088 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000028 0.000004 NO Predicted change in Energy=-1.771540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980039 6.701043 2 9 0 -2.023376 10.794020 2.825016 3 9 0 2.453639 9.489762 0.045729 4 8 0 1.048730 8.394751 4.496552 5 7 0 1.085625 11.151011 5.101071 6 7 0 2.099163 10.864260 5.943950 7 7 0 2.720090 12.465448 4.470021 8 7 0 -0.528352 7.361657 6.474599 9 7 0 3.815254 4.274192 11.918046 10 6 0 3.051920 11.679445 5.526748 11 6 0 1.474341 12.097761 4.227891 12 6 0 -0.145479 10.401973 5.141275 13 6 0 -0.085825 9.166862 4.199561 14 6 0 -1.387690 8.318524 4.368459 15 6 0 -1.373732 7.096052 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201460 7.295590 8.058544 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214968 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089178 6.422551 10.051708 22 6 0 0.858105 5.860041 10.892434 23 6 0 2.036346 5.324088 10.351617 24 6 0 2.254295 5.358970 8.967166 25 6 0 1.297600 5.920728 8.135306 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341941 9.809638 0.732623 29 6 0 0.382605 10.608168 0.125784 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143535 32 1 0 4.019778 11.711758 6.008360 33 1 0 0.825606 12.483202 3.454290 34 1 0 0.860969 7.951810 5.348073 35 1 0 -2.244079 8.951518 4.121463 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985665 6.857107 10.482781 38 1 0 0.698389 5.840236 11.965570 39 1 0 3.167623 4.944020 8.553194 40 1 0 1.457853 5.943424 7.062751 41 1 0 1.969178 8.714704 2.472979 42 1 0 0.530398 10.966651 -0.887192 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972228 11.058483 4.867401 45 1 0 -0.283421 10.075670 6.173364 46 1 0 -0.493023 6.482790 3.647101 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344297 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869594 5.494333 2.822016 0.000000 6 N 5.903550 5.169914 6.066623 3.049073 1.349048 7 N 7.600608 5.291520 5.338545 4.400537 2.190307 8 N 2.553942 5.228352 7.399423 2.732607 4.341739 9 N 9.345730 12.620655 13.038714 8.928114 10.060450 10 C 7.186173 5.817384 5.932471 3.982875 2.080086 11 C 6.561665 3.987710 5.025053 3.737059 1.345318 12 C 4.052618 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985697 5.900304 2.440975 3.831055 15 C 3.744859 3.805211 5.650138 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297661 9.523105 4.945673 5.866502 18 C 2.542094 6.307695 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148092 7.894879 9.063129 20 C 3.980492 7.581792 9.431820 4.690863 5.974310 21 C 4.701271 8.664637 10.770019 6.003679 6.946028 22 C 6.075833 9.885864 11.548663 6.882470 7.847676 23 C 6.760517 10.151415 11.123772 6.684770 7.900958 24 C 6.290485 9.250094 9.833372 5.536762 7.061176 25 C 4.973157 7.935807 8.917157 4.407182 6.050403 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922776 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356292 4.072519 3.683151 3.632072 32 H 7.976572 6.891707 6.553093 4.702683 3.121996 33 H 6.739735 3.371354 4.819695 4.225107 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216577 35 H 2.857146 2.263691 6.242584 3.360546 4.109055 36 H 2.451844 7.209379 10.602739 6.007182 6.785039 37 H 4.427606 8.672802 11.300077 6.506770 7.189621 38 H 6.778053 10.746985 12.588985 7.901551 8.687671 39 H 7.115988 9.694379 9.672150 5.731805 7.401256 40 H 4.910686 7.321586 7.925067 3.572360 5.577248 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016773 43 H 7.363396 2.559503 4.513597 5.765325 5.376934 44 H 4.115147 2.312183 6.119312 3.364116 2.073143 45 H 3.468116 3.841211 6.736667 2.722464 2.044616 46 H 4.222898 4.648064 5.540268 2.598877 5.137941 47 H 3.519458 4.381914 6.627886 3.930628 5.937805 48 H 4.645587 3.478847 4.927519 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373334 0.000000 9 N 9.058906 11.125157 7.617773 0.000000 10 C 1.321489 1.358154 5.688590 9.811684 0.000000 11 C 2.203812 1.321254 5.611520 11.217245 2.085850 12 C 2.428253 3.594440 3.341835 9.957998 3.464662 13 C 3.270814 4.339007 2.937753 9.936380 4.233195 14 C 4.595768 5.837906 2.467769 10.021153 5.687491 15 C 5.701947 6.829594 3.157885 10.329806 6.703241 16 C 4.697470 6.389792 1.303871 8.880534 5.955008 17 C 5.975137 7.989154 2.304894 7.760505 7.295627 18 C 5.184270 7.302435 1.376093 6.856753 6.486269 19 C 8.127977 10.255607 6.472094 1.163149 8.968500 20 C 5.548393 7.778886 2.454813 5.389979 6.765641 21 C 6.433606 8.692745 3.724313 4.831485 7.614243 22 C 7.146322 9.399244 4.867687 3.508779 8.213945 23 C 7.079900 9.276837 5.075494 2.592392 8.043714 24 C 6.282683 8.422784 4.238723 3.510132 7.240241 25 C 5.466539 7.634864 2.858028 4.833092 6.560872 26 C 3.970466 4.236541 4.396730 11.259698 4.553487 27 C 4.302720 4.256870 5.161152 11.412800 4.605509 28 C 5.370619 4.787564 6.516203 12.722897 5.422531 29 C 6.071509 5.271216 7.188681 13.818820 6.119092 30 C 5.841220 5.250446 6.664542 13.701316 6.079282 31 C 4.860585 4.753967 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310803 9.501769 1.081547 33 H 3.231305 2.149673 6.098007 12.163922 3.146042 34 H 3.220335 4.959862 1.883495 8.088091 4.327523 35 H 5.083679 6.091976 3.317925 10.926097 6.120785 36 H 6.837856 8.880968 3.348658 7.721338 8.147738 37 H 6.795176 9.018835 4.065616 5.637398 8.007453 38 H 7.966359 10.206075 5.828411 3.488495 9.005215 39 H 6.557362 8.569974 4.881163 3.491465 7.385033 40 H 5.087004 7.131078 2.510442 5.649563 6.148357 41 H 4.084744 4.315105 4.907276 10.598841 4.391757 42 H 7.009708 5.978367 8.265161 14.817334 6.928547 43 H 6.645913 5.945718 7.426261 14.618495 6.865277 44 H 3.260387 3.971231 4.055445 10.893034 4.124815 45 H 2.520160 4.199225 2.741642 9.135516 3.756954 46 H 5.584999 6.840576 2.961149 9.583720 6.565433 47 H 6.613383 7.834647 3.474054 10.542409 7.680089 48 H 6.031484 6.810637 4.159027 11.274090 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320406 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481198 17 C 7.158650 4.731504 4.782188 3.914761 4.692841 18 C 6.609502 4.329692 4.227927 3.662465 4.346792 19 C 10.259327 8.881903 8.854028 8.890794 9.230500 20 C 7.305631 5.296640 5.227192 4.916818 5.465515 21 C 8.280668 6.320706 6.463659 6.130267 6.765421 22 C 9.149046 7.396767 7.524668 7.324615 7.873634 23 C 9.148690 7.595587 7.557667 7.515907 7.905020 24 C 8.275286 6.769655 6.535003 6.570474 6.833004 25 C 7.311284 5.579270 5.285957 5.210504 5.525361 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631944 3.689085 28 C 4.179706 4.690362 3.804121 4.784726 4.699762 29 C 4.498673 5.047430 4.346545 5.135826 5.140770 30 C 4.214210 4.366170 3.844328 4.425914 4.669257 31 C 3.565255 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157928 6.591207 7.548029 33 H 1.080685 2.849639 3.519126 4.804053 5.818813 34 H 4.338196 2.656878 1.921419 2.480038 3.058312 35 H 4.872045 2.747355 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522895 6.465576 6.754520 6.299389 7.053929 38 H 9.981503 8.251821 8.484829 8.258918 8.859736 39 H 8.529447 7.239273 6.882691 7.046287 7.166813 40 H 6.775881 5.112866 4.579449 4.582295 4.737590 41 H 3.843131 3.799797 2.721869 3.875353 3.838901 42 H 5.323017 6.092461 5.430840 6.189789 6.112520 43 H 4.883181 5.049011 4.694394 5.099569 5.382870 44 H 2.734003 1.090655 2.193160 2.815835 4.229575 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977937 4.208721 2.770426 2.165804 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451801 2.424431 25 C 4.147988 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869648 7.216408 6.519829 10.428451 7.313933 28 C 6.130065 8.517350 7.879109 11.761415 8.698706 29 C 6.577019 8.976595 8.525818 12.817244 9.498397 30 C 5.864121 8.199842 7.933999 12.646731 9.046242 31 C 4.513043 6.827966 6.574225 11.410095 7.713689 32 H 6.742790 7.899974 7.000949 8.754386 7.067419 33 H 5.678763 7.567933 7.152580 11.175955 7.999194 34 H 2.422470 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174815 5.882313 4.631281 2.673367 3.409566 40 H 3.765446 4.026230 2.680695 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657877 6.846730 42 H 7.644976 10.048180 9.605933 13.832884 10.571233 43 H 6.508795 8.762129 8.637899 13.545659 9.826043 44 H 3.364399 5.084660 4.956126 9.801098 6.064941 45 H 2.554751 3.868026 3.482110 8.045064 4.412426 46 H 2.756353 4.800025 4.171414 8.521411 5.053212 47 H 2.703750 4.533906 4.422271 9.434097 5.598108 48 H 3.435150 5.727513 5.398277 10.192251 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970247 9.002730 8.953858 7.854238 6.653603 27 C 8.631958 9.526693 9.276600 8.065705 6.996298 28 C 10.018274 10.911241 10.636137 9.404708 8.362135 29 C 10.782669 11.776739 11.628587 10.451189 9.325329 30 C 10.267706 11.364891 11.380585 10.295887 9.077250 31 C 8.911578 10.035198 10.113273 9.079637 7.826280 32 H 7.823547 8.251845 7.974974 7.226989 6.743158 33 H 9.005235 9.959584 10.014586 9.120726 8.074699 34 H 5.036427 5.925829 5.772512 4.664977 3.476293 35 H 6.797579 8.063921 8.384218 7.524799 6.151432 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577513 7.315511 6.349746 42 H 11.861376 12.843070 12.665592 11.468490 10.366070 43 H 11.001869 12.151916 12.250624 11.211199 9.959061 44 H 7.010612 8.165473 8.485955 7.726770 6.498296 45 H 5.331470 6.429948 6.739188 6.040910 4.859258 46 H 6.417610 7.396501 7.258846 6.092112 4.864795 47 H 6.812399 7.961410 8.093384 7.110746 5.799122 48 H 7.819729 8.912244 8.891408 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430758 6.214682 7.003688 7.075278 33 H 3.018914 3.481536 3.849938 3.845901 3.420914 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273236 9.076809 10.449917 11.100001 10.460126 38 H 9.978298 10.545608 11.931027 12.767671 12.311515 39 H 8.081012 8.106317 9.389818 10.529014 10.516403 40 H 5.844108 6.074382 7.418326 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023863 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494101 5.260594 47 H 4.010218 4.749827 5.681566 6.005111 5.436764 48 H 2.665500 3.207395 3.968321 4.286401 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954923 4.911332 0.000000 35 H 2.820578 7.100367 4.726614 3.485012 0.000000 36 H 7.826833 8.702822 8.494173 5.181379 5.218364 37 H 9.080446 8.285079 9.183318 5.565398 6.814435 38 H 10.967206 8.999708 10.797549 6.948125 8.936901 39 H 9.378640 7.280427 9.398038 4.963895 8.061438 40 H 7.076284 6.399130 7.495960 2.707398 5.603936 41 H 3.371094 5.068157 4.058609 3.174319 4.530465 42 H 3.392060 7.763993 4.608203 6.933763 6.070017 43 H 2.137565 7.881406 3.954686 6.553471 4.571053 44 H 2.792005 5.162236 2.694238 3.639104 2.571640 45 H 4.094198 4.606683 3.797303 2.549806 3.052572 46 H 4.261734 7.299522 6.146617 2.623856 3.063630 47 H 4.435729 8.523281 6.748381 3.873245 2.518946 48 H 3.082651 7.767274 5.619044 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737202 9.999337 7.254195 5.385856 42 H 11.086351 12.184542 13.838418 11.504256 9.449580 43 H 9.710695 11.110887 13.067705 11.483671 9.191349 44 H 5.971059 7.013147 8.966887 8.252884 6.073606 45 H 4.767244 5.424332 7.242410 6.626245 4.571488 46 H 5.816239 6.863624 8.427886 6.311726 3.970327 47 H 5.433847 7.013342 8.901917 7.516216 5.117615 48 H 6.732686 8.112857 9.909473 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948248 4.503277 0.000000 45 H 4.540845 7.162931 6.064429 1.773673 0.000000 46 H 3.524547 6.458498 6.095853 4.759804 4.397127 47 H 4.917701 6.928898 6.018020 4.917780 4.842366 48 H 3.562242 5.191771 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371350533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827440804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000019 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2615 483. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000003255 -0.000002004 2 9 -0.000000437 -0.000001508 -0.000000909 3 9 0.000002353 0.000003033 0.000001432 4 8 0.000000731 0.000000829 0.000000387 5 7 -0.000002070 0.000000482 0.000000877 6 7 -0.000002518 0.000001774 0.000001719 7 7 -0.000002670 0.000002200 0.000002187 8 7 0.000000454 -0.000001009 -0.000000879 9 7 -0.000000053 0.000001709 0.000001096 10 6 -0.000002816 0.000002358 0.000002168 11 6 -0.000002599 0.000001438 0.000001733 12 6 -0.000001426 -0.000000386 0.000000022 13 6 0.000000053 -0.000000046 -0.000000118 14 6 0.000000829 -0.000001348 -0.000001100 15 6 0.000002466 -0.000001022 -0.000001291 16 6 0.000000475 -0.000001693 -0.000001182 17 6 -0.000000498 -0.000002791 -0.000001757 18 6 -0.000000068 -0.000001527 -0.000001008 19 6 -0.000000083 0.000001166 0.000000717 20 6 -0.000000051 -0.000000916 -0.000000590 21 6 -0.000000811 -0.000001376 -0.000000654 22 6 -0.000000778 -0.000000766 -0.000000314 23 6 -0.000000009 0.000000440 0.000000306 24 6 0.000000764 0.000000958 0.000000565 25 6 0.000000748 0.000000267 0.000000001 26 6 0.000000576 0.000000268 0.000000113 27 6 0.000001314 0.000001486 0.000000714 28 6 0.000001597 0.000001937 0.000000887 29 6 0.000001309 0.000001201 0.000000456 30 6 0.000000565 0.000000028 -0.000000101 31 6 0.000000184 -0.000000377 -0.000000299 32 1 -0.000003151 0.000003144 0.000002838 33 1 -0.000002353 0.000000911 0.000001096 34 1 0.000000574 0.000000456 0.000000171 35 1 0.000000391 -0.000002014 -0.000001421 36 1 -0.000000815 -0.000003491 -0.000002130 37 1 -0.000001488 -0.000002280 -0.000001129 38 1 -0.000001457 -0.000001094 -0.000000385 39 1 0.000001349 0.000001869 0.000000883 40 1 0.000001362 0.000000678 0.000000071 41 1 0.000001591 0.000002089 0.000001000 42 1 0.000001557 0.000001547 0.000000645 43 1 0.000000271 -0.000000577 -0.000000448 44 1 -0.000001914 -0.000000997 -0.000000196 45 1 -0.000001757 -0.000000724 -0.000000044 46 1 0.000002880 -0.000000342 -0.000000921 47 1 0.000002897 -0.000001909 -0.000001965 48 1 0.000002791 -0.000000824 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001453 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 0.000000045 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 23 DE= -1.82D-12 DEPred=-1.77D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00263 0.00301 0.00331 0.00429 0.00825 Eigenvalues --- 0.00908 0.01081 0.01375 0.01508 0.01651 Eigenvalues --- 0.01803 0.01890 0.02048 0.02064 0.02125 Eigenvalues --- 0.02134 0.02156 0.02169 0.02171 0.02182 Eigenvalues --- 0.02194 0.02202 0.02204 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02245 0.02276 0.02415 Eigenvalues --- 0.02478 0.02486 0.02620 0.03223 0.04486 Eigenvalues --- 0.04801 0.04821 0.05175 0.05455 0.05548 Eigenvalues --- 0.05641 0.05903 0.06117 0.06669 0.06813 Eigenvalues --- 0.07643 0.08426 0.08458 0.09480 0.12478 Eigenvalues --- 0.15015 0.15520 0.15745 0.15897 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16029 0.16044 0.16142 0.16734 0.18056 Eigenvalues --- 0.19250 0.19378 0.20596 0.22044 0.22130 Eigenvalues --- 0.22585 0.22949 0.23308 0.23552 0.23907 Eigenvalues --- 0.24212 0.24667 0.24866 0.24972 0.25016 Eigenvalues --- 0.25078 0.25384 0.25841 0.25860 0.26472 Eigenvalues --- 0.27816 0.29123 0.30181 0.30316 0.30560 Eigenvalues --- 0.31421 0.33288 0.34432 0.34470 0.34528 Eigenvalues --- 0.34654 0.34740 0.34910 0.34980 0.35303 Eigenvalues --- 0.35361 0.35387 0.35399 0.35427 0.35455 Eigenvalues --- 0.35714 0.35911 0.35922 0.36470 0.36890 Eigenvalues --- 0.40535 0.41105 0.41781 0.41961 0.42299 Eigenvalues --- 0.43012 0.43730 0.45359 0.45568 0.46281 Eigenvalues --- 0.46570 0.46911 0.46988 0.47093 0.47372 Eigenvalues --- 0.47764 0.47852 0.49042 0.50249 0.52076 Eigenvalues --- 0.52480 0.53986 0.54166 0.55913 0.59324 Eigenvalues --- 0.64129 0.67512 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.24574171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62656391D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.814566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980029 6.701041 2 9 0 -2.023374 10.794034 2.825020 3 9 0 2.453619 9.489736 0.045717 4 8 0 1.048726 8.394754 4.496550 5 7 0 1.085636 11.151006 5.101074 6 7 0 2.099161 10.864255 5.943969 7 7 0 2.720126 12.465411 4.470021 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815265 4.274215 11.918047 10 6 0 3.051934 11.679420 5.526763 11 6 0 1.474373 12.097742 4.227887 12 6 0 -0.145475 10.401980 5.141274 13 6 0 -0.085828 9.166868 4.199561 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373744 7.096063 3.443591 16 6 0 -1.518343 7.871266 5.796140 17 6 0 -2.201466 7.295577 8.058541 18 6 0 -0.887478 7.036879 7.762692 19 6 0 3.017586 4.745709 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089202 6.422505 10.051704 22 6 0 0.858083 5.860000 10.892430 23 6 0 2.036351 5.324101 10.351618 24 6 0 2.254323 5.359032 8.967172 25 6 0 1.297625 5.920783 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197634 9.329740 2.026555 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608158 0.125777 30 6 0 -0.760674 10.930800 0.851130 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019788 11.711726 6.008384 33 1 0 0.825651 12.483182 3.454275 34 1 0 0.860965 7.951816 5.348072 35 1 0 -2.244082 8.951530 4.121469 36 1 0 -2.739461 7.102556 8.976077 37 1 0 -0.985711 6.857019 10.482775 38 1 0 0.698349 5.840157 11.965562 39 1 0 3.167672 4.944124 8.553203 40 1 0 1.457897 5.943516 7.062760 41 1 0 1.969164 8.714690 2.472971 42 1 0 0.530385 10.966636 -0.887200 43 1 0 -1.543318 11.551550 0.427777 44 1 0 -0.972218 11.058498 4.867398 45 1 0 -0.283422 10.075678 6.173362 46 1 0 -0.493034 6.482800 3.647098 47 1 0 -2.268696 6.487762 3.597701 48 1 0 -1.344313 7.409101 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887540 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794020 0.000000 5 N 5.410568 3.869600 5.494346 2.822009 0.000000 6 N 5.903555 5.169920 6.066657 3.049077 1.349048 7 N 7.600625 5.291534 5.338552 4.400515 2.190307 8 N 2.553942 5.228353 7.399419 2.732606 4.341731 9 N 9.345731 12.620653 13.038710 8.928112 10.060429 10 C 7.186180 5.817394 5.932501 3.982865 2.080086 11 C 6.561687 3.987722 5.025054 3.737041 1.345318 12 C 4.052637 3.007531 5.792425 2.422962 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900299 2.440975 3.831055 15 C 3.744849 3.805213 5.650126 2.943413 5.023780 16 C 1.736077 4.198236 7.173792 2.924520 4.245058 17 C 1.715362 6.297671 9.523104 4.945677 5.866514 18 C 2.542094 6.307700 8.759632 4.032417 5.282369 19 C 8.185282 11.505858 12.148088 7.894877 9.063110 20 C 3.980492 7.581795 9.431818 4.690864 5.974304 21 C 4.701270 8.664655 10.770034 6.003697 6.946056 22 C 6.075833 9.885878 11.548675 6.882485 7.847695 23 C 6.760518 10.151415 11.123769 6.684768 7.900942 24 C 6.290487 9.250080 9.833351 5.536743 7.061126 25 C 4.973159 7.935793 8.917135 4.407161 6.050352 26 C 5.253353 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645232 3.575224 28 C 7.601751 4.083195 1.345368 4.031753 4.576946 29 C 7.845740 3.620655 2.355084 4.944345 5.053963 30 C 6.922782 2.347202 3.613452 4.795263 4.638898 31 C 5.590270 1.356292 4.072519 3.683150 3.632081 32 H 7.976575 6.891718 6.553131 4.702675 3.121996 33 H 6.739764 3.371368 4.819675 4.225085 2.134065 34 H 4.087423 4.771102 5.746018 0.978028 3.216567 35 H 2.857147 2.263695 6.242582 3.360547 4.109057 36 H 2.451842 7.209390 10.602738 6.007187 6.785054 37 H 4.427605 8.672834 11.300106 6.506800 7.189681 38 H 6.778052 10.747008 12.589007 7.901573 8.687709 39 H 7.115990 9.694353 9.672113 5.731771 7.401178 40 H 4.910690 7.321558 7.925026 3.572313 5.577162 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363403 2.559503 4.513597 5.765325 5.376946 44 H 4.115175 2.312181 6.119313 3.364116 2.073144 45 H 3.468132 3.841206 6.736673 2.722466 2.044615 46 H 4.222890 4.648064 5.540250 2.598877 5.137937 47 H 3.519440 4.381918 6.627873 3.930628 5.937804 48 H 4.645578 3.478847 4.927508 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373316 0.000000 9 N 9.058876 11.125111 7.617773 0.000000 10 C 1.321489 1.358154 5.688571 9.811638 0.000000 11 C 2.203812 1.321254 5.611510 11.217214 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464661 13 C 3.270820 4.339000 2.937752 9.936378 4.233195 14 C 4.595767 5.837901 2.467770 10.021154 5.687488 15 C 5.701950 6.829585 3.157889 10.329813 6.703238 16 C 4.697464 6.389787 1.303871 8.880534 5.955000 17 C 5.975137 7.989163 2.304894 7.760507 7.295628 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127949 10.255564 6.472094 1.163149 8.968457 20 C 5.548378 7.778868 2.454813 5.389979 6.765619 21 C 6.433627 8.692768 3.724317 4.831485 7.614262 22 C 7.146335 9.399255 4.867691 3.508779 8.213952 23 C 7.079874 9.276801 5.075494 2.592391 8.043675 24 C 6.282619 8.422705 4.238719 3.510132 7.240159 25 C 5.466475 7.634790 2.858024 4.833092 6.560795 26 C 3.970483 4.236543 4.396729 11.259695 4.553498 27 C 4.302747 4.256871 5.161150 11.412797 4.605528 28 C 5.370649 4.787573 6.516200 12.722894 5.422557 29 C 6.071536 5.271234 7.188679 13.818816 6.119120 30 C 5.841241 5.250464 6.664541 13.701313 6.079305 31 C 4.860600 4.753979 5.332191 12.487251 5.347597 32 H 2.100277 2.150284 6.310780 9.501710 1.081547 33 H 3.231305 2.149673 6.098000 12.163896 3.146042 34 H 3.220330 4.959839 1.883494 8.088090 4.327506 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837859 8.880982 3.348658 7.721342 8.147743 37 H 6.795229 9.018897 4.065624 5.637397 8.007508 38 H 7.966392 10.206111 5.828416 3.488495 9.005248 39 H 6.557268 8.569855 4.881158 3.491465 7.384913 40 H 5.086903 7.130963 2.510433 5.649563 6.148238 41 H 4.084771 4.315097 4.907272 10.598838 4.391772 42 H 7.009737 5.978388 8.265159 14.817330 6.928578 43 H 6.645931 5.945741 7.426261 14.618492 6.865300 44 H 3.260384 3.971237 4.055450 10.893031 4.124816 45 H 2.520154 4.199225 2.741640 9.135514 3.756951 46 H 5.585002 6.840558 2.961155 9.583730 6.565425 47 H 6.613383 7.834640 3.474056 10.542415 7.680085 48 H 6.031493 6.810632 4.159031 11.274098 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742742 2.545800 1.563027 0.000000 15 C 5.808931 3.914060 2.553125 1.532977 0.000000 16 C 5.410994 2.952648 2.505942 1.501793 2.481197 17 C 7.158665 4.731521 4.782194 3.914761 4.692835 18 C 6.609502 4.329700 4.227931 3.662466 4.346791 19 C 10.259299 8.881899 8.854026 8.890795 9.230507 20 C 7.305622 5.296644 5.227193 4.916819 5.465517 21 C 8.280696 6.320737 6.463677 6.130273 6.765419 22 C 9.149063 7.396790 7.524682 7.324620 7.873633 23 C 9.148667 7.595585 7.557666 7.515908 7.905026 24 C 8.275225 6.769627 6.534986 6.570470 6.833015 25 C 7.311226 5.579241 5.285938 5.210500 5.525372 26 C 3.187477 2.502562 1.520227 2.534743 3.002293 27 C 3.547434 3.557403 2.528983 3.631940 3.689076 28 C 4.179709 4.690366 3.804121 4.784722 4.699752 29 C 4.498683 5.047433 4.346545 5.135823 5.140761 30 C 4.214223 4.366171 3.844328 4.425913 4.669252 31 C 3.565265 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519117 4.804053 5.818806 34 H 4.338178 2.656877 1.921419 2.480038 3.058314 35 H 4.872052 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685128 5.841084 4.953382 5.698564 37 H 8.522958 6.465631 6.754552 6.299401 7.053923 38 H 9.981542 8.251859 8.484852 8.258926 8.859732 39 H 8.529353 7.239226 6.882661 7.046280 7.166828 40 H 6.775786 5.112809 4.579410 4.582286 4.737609 41 H 3.843122 3.799801 2.721869 3.875348 3.838892 42 H 5.323029 6.092464 5.430840 6.189786 6.112511 43 H 4.883198 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090654 2.193162 2.815841 4.229580 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977924 4.208721 2.770424 2.165803 1.092317 47 H 6.773446 4.712939 3.507813 2.173008 1.093032 48 H 5.769028 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207844 6.707901 27 C 4.869645 7.216409 6.519829 10.428447 7.313932 28 C 6.130062 8.517351 7.879108 11.761412 8.698705 29 C 6.577017 8.976598 8.525819 12.817241 9.498397 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513045 6.827973 6.574229 11.410093 7.713691 32 H 6.742779 7.899969 7.000931 8.754332 7.067389 33 H 5.678767 7.567955 7.152585 11.175931 7.999190 34 H 2.422470 4.141953 3.118421 7.024999 3.714022 35 H 2.120894 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113834 6.241522 9.657874 6.846728 42 H 7.644974 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762135 8.637902 13.545657 9.826045 44 H 3.364411 5.084684 4.956140 9.801096 6.064949 45 H 2.554752 3.868043 3.482119 8.045063 4.412431 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703747 4.533892 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192259 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953857 7.854220 6.653584 27 C 8.631974 9.526706 9.276598 8.065685 6.996277 28 C 10.018290 10.911254 10.636135 9.404688 8.362115 29 C 10.782686 11.776753 11.628585 10.451170 9.325310 30 C 10.267724 11.364905 11.380584 10.295870 9.077233 31 C 8.911595 10.035212 10.113272 9.079621 7.826263 32 H 7.823559 8.251846 7.974926 7.226894 6.743071 33 H 9.005266 9.959605 10.014568 9.120671 8.074648 34 H 5.036443 5.925842 5.772511 4.664960 3.476272 35 H 6.797585 8.063925 8.384218 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577510 7.315490 6.349723 42 H 11.861393 12.843084 12.665590 11.468471 10.366051 43 H 11.001887 12.151931 12.250623 11.211183 9.959045 44 H 7.010647 8.165500 8.485957 7.726747 6.498273 45 H 5.331504 6.429975 6.739188 6.040884 4.859229 46 H 6.417608 7.396501 7.258854 6.092127 4.864811 47 H 6.812386 7.961400 8.093388 7.110763 5.799139 48 H 7.819729 8.912246 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430781 6.214715 7.003721 7.075304 33 H 3.018903 3.481516 3.849921 3.845895 3.420918 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046865 5.008007 5.060574 4.100381 36 H 7.271949 8.291979 9.588567 10.018198 9.197054 37 H 8.273268 9.076839 10.449948 11.100033 10.460159 38 H 9.978321 10.545631 11.931050 12.767695 12.311538 39 H 8.080981 8.106282 9.389783 10.528981 10.516373 40 H 5.844071 6.074340 7.418286 8.428339 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107405 5.411575 46 H 3.330378 3.686405 4.788429 5.494088 5.260586 47 H 4.010216 4.749819 5.681557 6.005103 5.436761 48 H 2.665497 3.207388 3.968311 4.286391 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429092 4.954906 4.911313 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826840 8.702821 8.494201 5.181383 5.218364 37 H 9.080479 8.285129 9.183385 5.565426 6.814447 38 H 10.967230 8.999735 10.797591 6.948144 8.936908 39 H 9.378611 7.280290 9.397953 4.963866 8.061429 40 H 7.076251 6.399002 7.495874 2.707351 5.603926 41 H 3.371094 5.068177 4.058584 3.174317 4.530462 42 H 3.392060 7.764031 4.608199 6.933761 6.070016 43 H 2.137565 7.881432 3.954698 6.553470 4.571054 44 H 2.792004 5.162236 2.694248 3.639105 2.571646 45 H 4.094197 4.606678 3.797308 2.549808 3.052566 46 H 4.261728 7.299513 6.146600 2.623859 3.063630 47 H 4.435728 8.523275 6.748378 3.873245 2.518947 48 H 3.082648 7.767278 5.619035 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962365 2.478615 0.000000 41 H 8.189049 8.737230 9.999359 7.254158 5.385811 42 H 11.086354 12.184574 13.838442 11.504223 9.449544 43 H 9.710702 11.110920 13.067729 11.483642 9.191318 44 H 5.971086 7.013207 8.966928 8.252842 6.073558 45 H 4.767263 5.424392 7.242451 6.626201 4.571432 46 H 5.816232 6.863619 8.427884 6.311747 3.970353 47 H 5.433831 7.013319 8.901900 7.516243 5.117649 48 H 6.732677 8.112855 9.909473 8.021033 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540851 7.162934 6.064427 1.773673 0.000000 46 H 3.524532 6.458485 6.095847 4.759807 4.397127 47 H 4.917691 6.928889 6.018018 4.917786 4.842364 48 H 3.562235 5.191761 4.590865 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371053461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827143985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2925 2751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3366 637. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000003185 -0.000002168 2 9 -0.000000362 -0.000001579 -0.000000951 3 9 0.000002408 0.000003048 0.000001388 4 8 0.000000714 0.000000871 0.000000296 5 7 -0.000002316 0.000001591 0.000000917 6 7 -0.000001892 0.000000976 0.000001599 7 7 -0.000003419 0.000002663 0.000002558 8 7 0.000000288 -0.000000877 -0.000000690 9 7 -0.000000010 0.000001697 0.000001136 10 6 -0.000002798 0.000002304 0.000002252 11 6 -0.000002083 0.000000796 0.000000973 12 6 -0.000001810 -0.000000712 0.000000157 13 6 0.000000319 0.000000087 -0.000000209 14 6 0.000000770 -0.000001436 -0.000000874 15 6 0.000002508 -0.000000978 -0.000001209 16 6 0.000000312 -0.000001701 -0.000001374 17 6 -0.000000470 -0.000002745 -0.000001857 18 6 0.000000082 -0.000001744 -0.000000934 19 6 -0.000000057 0.000001119 0.000000724 20 6 0.000000010 -0.000000881 -0.000000498 21 6 -0.000000859 -0.000001337 -0.000000870 22 6 -0.000000610 -0.000000764 -0.000000302 23 6 -0.000000170 0.000000523 0.000000348 24 6 0.000000700 0.000000926 0.000000431 25 6 0.000000744 0.000000243 0.000000080 26 6 0.000000547 0.000000390 0.000000100 27 6 0.000001429 0.000001530 0.000000545 28 6 0.000001451 0.000001914 0.000001110 29 6 0.000001351 0.000001203 0.000000406 30 6 0.000000658 0.000000004 -0.000000173 31 6 0.000000077 -0.000000315 -0.000000151 32 1 -0.000003154 0.000003183 0.000002864 33 1 -0.000002283 0.000000795 0.000001246 34 1 0.000000528 0.000000441 0.000000346 35 1 0.000000396 -0.000001950 -0.000001428 36 1 -0.000000753 -0.000003510 -0.000002066 37 1 -0.000001479 -0.000002214 -0.000001126 38 1 -0.000001434 -0.000001057 -0.000000370 39 1 0.000001326 0.000001811 0.000000901 40 1 0.000001320 0.000000611 0.000000101 41 1 0.000001562 0.000002115 0.000000982 42 1 0.000001538 0.000001552 0.000000670 43 1 0.000000257 -0.000000575 -0.000000460 44 1 -0.000001915 -0.000001002 -0.000000288 45 1 -0.000001782 -0.000000682 0.000000066 46 1 0.000002841 -0.000000358 -0.000000956 47 1 0.000002884 -0.000001945 -0.000001999 48 1 0.000002788 -0.000000847 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000088 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= -2.00D-11 DEPred=-1.81D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00316 0.00367 0.00480 0.00821 Eigenvalues --- 0.00908 0.01062 0.01405 0.01495 0.01649 Eigenvalues --- 0.01803 0.01890 0.02045 0.02063 0.02124 Eigenvalues --- 0.02134 0.02153 0.02169 0.02171 0.02181 Eigenvalues --- 0.02194 0.02202 0.02205 0.02217 0.02223 Eigenvalues --- 0.02228 0.02244 0.02245 0.02277 0.02411 Eigenvalues --- 0.02478 0.02498 0.02730 0.03227 0.04482 Eigenvalues --- 0.04811 0.04844 0.05175 0.05452 0.05542 Eigenvalues --- 0.05642 0.05906 0.06166 0.06653 0.06830 Eigenvalues --- 0.07499 0.08429 0.08443 0.09462 0.12442 Eigenvalues --- 0.14860 0.15480 0.15723 0.15894 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16030 0.16035 0.16140 0.16709 0.18113 Eigenvalues --- 0.19238 0.19368 0.20683 0.22045 0.22100 Eigenvalues --- 0.22587 0.22947 0.23300 0.23557 0.23902 Eigenvalues --- 0.24205 0.24662 0.24855 0.24969 0.25017 Eigenvalues --- 0.25083 0.25339 0.25833 0.25854 0.26505 Eigenvalues --- 0.27805 0.29112 0.30148 0.30293 0.30457 Eigenvalues --- 0.31293 0.33287 0.34431 0.34463 0.34525 Eigenvalues --- 0.34661 0.34739 0.34893 0.34967 0.35303 Eigenvalues --- 0.35361 0.35388 0.35399 0.35427 0.35455 Eigenvalues --- 0.35716 0.35904 0.35924 0.36471 0.36897 Eigenvalues --- 0.40478 0.41045 0.41769 0.41923 0.42297 Eigenvalues --- 0.42980 0.43691 0.45357 0.45542 0.46279 Eigenvalues --- 0.46509 0.46909 0.46947 0.47084 0.47364 Eigenvalues --- 0.47756 0.47848 0.48952 0.50274 0.52220 Eigenvalues --- 0.52422 0.53931 0.54157 0.55873 0.59322 Eigenvalues --- 0.64015 0.67467 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.62325124D-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= 2.45293739D-03 Quartic linear search produced a step of -0.25498. Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 -0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 -0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 -0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 -0.00000 0.00000 0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00071 D104 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 -0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 -0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.347570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701042 2 9 0 -2.023377 10.794028 2.825018 3 9 0 2.453622 9.489745 0.045716 4 8 0 1.048726 8.394752 4.496549 5 7 0 1.085634 11.151002 5.101076 6 7 0 2.099155 10.864252 5.943976 7 7 0 2.720125 12.465409 4.470031 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815265 4.274213 11.918046 10 6 0 3.051928 11.679420 5.526775 11 6 0 1.474375 12.097734 4.227887 12 6 0 -0.145478 10.401977 5.141271 13 6 0 -0.085829 9.166865 4.199558 14 6 0 -1.387694 8.318531 4.368459 15 6 0 -1.373745 7.096059 3.443588 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017586 4.745707 11.214968 20 6 0 0.113075 6.454868 8.663755 21 6 0 -0.089198 6.422511 10.051704 22 6 0 0.858087 5.860006 10.892430 23 6 0 2.036352 5.324101 10.351617 24 6 0 2.254322 5.359027 8.967171 25 6 0 1.297624 5.920780 8.135311 26 6 0 0.057071 9.646511 2.764076 27 6 0 1.197635 9.329742 2.026553 28 6 0 1.341929 9.809628 0.732614 29 6 0 0.382594 10.608163 0.125777 30 6 0 -0.760675 10.930800 0.851130 31 6 0 -0.902511 10.449403 2.143534 32 1 0 4.019779 11.711728 6.008402 33 1 0 0.825656 12.483172 3.454271 34 1 0 0.860966 7.951814 5.348071 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739454 7.102575 8.976082 37 1 0 -0.985705 6.857029 10.482776 38 1 0 0.698355 5.840166 11.965562 39 1 0 3.167668 4.944114 8.553201 40 1 0 1.457895 5.943509 7.062758 41 1 0 1.969166 8.714694 2.472969 42 1 0 0.530385 10.966643 -0.887199 43 1 0 -1.543320 11.551550 0.427778 44 1 0 -0.972220 11.058495 4.867392 45 1 0 -0.283429 10.075675 6.173359 46 1 0 -0.493034 6.482797 3.647093 47 1 0 -2.268696 6.487757 3.597701 48 1 0 -1.344318 7.409098 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241268 4.794022 0.000000 5 N 5.410556 3.869602 5.494345 2.822008 0.000000 6 N 5.903540 5.169922 6.066661 3.049078 1.349048 7 N 7.600612 5.291539 5.338554 4.400514 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341728 9 N 9.345732 12.620653 13.038713 8.928112 10.060427 10 C 7.186166 5.817399 5.932508 3.982866 2.080086 11 C 6.561676 3.987726 5.025046 3.737036 1.345318 12 C 4.052626 3.007530 5.792423 2.422962 1.441628 13 C 4.016802 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440976 3.831054 15 C 3.744853 3.805210 5.650133 2.943416 5.023781 16 C 1.736077 4.198233 7.173794 2.924519 4.245054 17 C 1.715362 6.297665 9.523105 4.945674 5.866500 18 C 2.542094 6.307697 8.759633 4.032416 5.282361 19 C 8.185282 11.505857 12.148091 7.894877 9.063107 20 C 3.980493 7.581793 9.431820 4.690863 5.974297 21 C 4.701270 8.664652 10.770034 6.003695 6.946047 22 C 6.075833 9.885876 11.548676 6.882483 7.847687 23 C 6.760519 10.151413 11.123772 6.684768 7.900938 24 C 6.290487 9.250080 9.833356 5.536745 7.061125 25 C 4.973160 7.935792 8.917139 4.407162 6.050350 26 C 5.253350 2.376715 3.627328 2.356214 2.963614 27 C 6.423284 3.627202 2.350918 2.645233 3.575224 28 C 7.601750 4.083195 1.345368 4.031755 4.576946 29 C 7.845739 3.620655 2.355084 4.944347 5.053963 30 C 6.922778 2.347202 3.613452 4.795264 4.638900 31 C 5.590266 1.356292 4.072519 3.683151 3.632082 32 H 7.976560 6.891722 6.553142 4.702678 3.121996 33 H 6.739755 3.371373 4.819659 4.225077 2.134065 34 H 4.087421 4.771101 5.746020 0.978028 3.216565 35 H 2.857146 2.263692 6.242583 3.360546 4.109055 36 H 2.451842 7.209382 10.602738 6.007184 6.785038 37 H 4.427605 8.672830 11.300105 6.506798 7.189669 38 H 6.778052 10.747004 12.589007 7.901571 8.687700 39 H 7.115991 9.694355 9.672120 5.731775 7.401182 40 H 4.910691 7.321559 7.925033 3.572316 5.577164 41 H 6.562664 4.515304 2.593638 2.245985 3.690959 42 H 8.884602 4.509108 2.598153 5.988993 6.016788 43 H 7.363399 2.559503 4.513597 5.765325 5.376947 44 H 4.115166 2.312178 6.119308 3.364116 2.073144 45 H 3.468117 3.841202 6.736673 2.722468 2.044615 46 H 4.222896 4.648061 5.540255 2.598879 5.137937 47 H 3.519447 4.381916 6.627881 3.930629 5.937804 48 H 4.645580 3.478844 4.927518 3.332815 5.217309 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410610 6.373313 0.000000 9 N 9.058872 11.125105 7.617774 0.000000 10 C 1.321489 1.358154 5.688568 9.811631 0.000000 11 C 2.203812 1.321253 5.611506 11.217210 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270821 4.339001 2.937753 9.936379 4.233197 14 C 4.595766 5.837902 2.467770 10.021155 5.687488 15 C 5.701951 6.829588 3.157889 10.329815 6.703241 16 C 4.697458 6.389783 1.303871 8.880535 5.954996 17 C 5.975120 7.989147 2.304894 7.760507 7.295610 18 C 5.184250 7.302417 1.376094 6.856754 6.486245 19 C 8.127943 10.255557 6.472094 1.163149 8.968449 20 C 5.548367 7.778858 2.454813 5.389979 6.765607 21 C 6.433613 8.692755 3.724317 4.831485 7.614246 22 C 7.146322 9.399242 4.867691 3.508778 8.213937 23 C 7.079867 9.276793 5.075494 2.592391 8.043667 24 C 6.282617 8.422702 4.238720 3.510132 7.240156 25 C 5.466472 7.634786 2.858024 4.833092 6.560790 26 C 3.970486 4.236546 4.396730 11.259697 4.553503 27 C 4.302750 4.256873 5.161151 11.412799 4.605534 28 C 5.370653 4.787576 6.516202 12.722896 5.422564 29 C 6.071540 5.271238 7.188680 13.818818 6.119127 30 C 5.841244 5.250470 6.664542 13.701314 6.079312 31 C 4.860603 4.753984 5.332191 12.487252 5.347603 32 H 2.100277 2.150284 6.310777 9.501702 1.081547 33 H 3.231305 2.149673 6.097997 12.163891 3.146042 34 H 3.220327 4.959835 1.883495 8.088090 4.327504 35 H 5.083676 6.091979 3.317924 10.926096 6.120785 36 H 6.837838 8.880963 3.348658 7.721342 8.147720 37 H 6.795212 9.018880 4.065624 5.637397 8.007489 38 H 7.966378 10.206095 5.828416 3.488495 9.005230 39 H 6.557271 8.569857 4.881158 3.491465 7.384916 40 H 5.086905 7.130964 2.510433 5.649562 6.148241 41 H 4.084775 4.315097 4.907274 10.598840 4.391777 42 H 7.009741 5.978392 8.265160 14.817333 6.928585 43 H 6.645934 5.945747 7.426261 14.618492 6.865306 44 H 3.260384 3.971236 4.055452 10.893034 4.124815 45 H 2.520154 4.199225 2.741640 9.135518 3.756951 46 H 5.585003 6.840560 2.961157 9.583733 6.565428 47 H 6.613383 7.834642 3.474054 10.542414 7.680086 48 H 6.031497 6.810638 4.159032 11.274101 6.881873 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545798 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410990 2.952645 2.505941 1.501793 2.481198 17 C 7.158652 4.731510 4.782190 3.914760 4.692839 18 C 6.609494 4.329696 4.227929 3.662466 4.346794 19 C 10.259293 8.881900 8.854027 8.890795 9.230508 20 C 7.305614 5.296641 5.227192 4.916819 5.465519 21 C 8.280686 6.320733 6.463675 6.130273 6.765421 22 C 9.149054 7.396787 7.524681 7.324620 7.873636 23 C 9.148661 7.595585 7.557666 7.515909 7.905028 24 C 8.275222 6.769629 6.534987 6.570471 6.833016 25 C 7.311222 5.579242 5.285939 5.210500 5.525374 26 C 3.187474 2.502561 1.520227 2.534744 3.002295 27 C 3.547427 3.557402 2.528984 3.631942 3.689081 28 C 4.179702 4.690364 3.804121 4.784724 4.699758 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366169 3.844328 4.425914 4.669254 31 C 3.565265 3.092213 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157932 6.591204 7.548031 33 H 1.080685 2.849640 3.519112 4.804050 5.818802 34 H 4.338172 2.656877 1.921419 2.480039 3.058317 35 H 4.872050 2.747352 2.170375 1.093202 2.158650 36 H 8.077954 5.685116 5.841079 4.953382 5.698570 37 H 8.522947 6.465625 6.754550 6.299401 7.053926 38 H 9.981532 8.251855 8.484850 8.258926 8.859735 39 H 8.529353 7.239231 6.882664 7.046281 7.166829 40 H 6.775785 5.112813 4.579413 4.582287 4.737610 41 H 3.843114 3.799800 2.721869 3.875351 3.838898 42 H 5.323025 6.092462 5.430840 6.189788 6.112515 43 H 4.883199 5.049010 4.694394 5.099569 5.382868 44 H 2.734010 1.090655 2.193161 2.815840 4.229579 45 H 3.311112 1.091196 2.181942 2.750385 4.185516 46 H 5.977921 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712937 3.507814 2.173008 1.093032 48 H 5.769029 4.234072 2.814949 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519830 10.428449 7.313933 28 C 6.130064 8.517350 7.879109 11.761414 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713689 32 H 6.742774 7.899949 7.000918 8.754322 7.067377 33 H 5.678764 7.567945 7.152579 11.175926 7.999184 34 H 2.422470 4.141951 3.118420 7.024999 3.714020 35 H 2.120893 4.271360 4.331831 9.782219 5.694020 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747235 2.727793 4.584770 2.162842 38 H 6.863009 5.078580 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241524 9.657876 6.846730 42 H 7.644975 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762131 8.637900 13.545657 9.826043 44 H 3.364410 5.084677 4.956138 9.801099 6.064949 45 H 2.554747 3.868029 3.482113 8.045065 4.412429 46 H 2.756355 4.800027 4.171421 8.521424 5.053221 47 H 2.703747 4.533898 4.422268 9.434101 5.598108 48 H 3.435149 5.727510 5.398279 10.192262 6.504681 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953858 7.854223 6.653586 27 C 8.631974 9.526706 9.276600 8.065689 6.996280 28 C 10.018289 10.911254 10.636137 9.404692 8.362118 29 C 10.782685 11.776752 11.628587 10.451173 9.325313 30 C 10.267722 11.364904 11.380584 10.295872 9.077234 31 C 8.911593 10.035211 10.113272 9.079622 7.826264 32 H 7.823541 8.251828 7.974916 7.226891 6.743066 33 H 9.005259 9.959598 10.014563 9.120668 8.074644 34 H 5.036441 5.925840 5.772511 4.664961 3.476273 35 H 6.797584 8.063925 8.384218 7.524794 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959411 8.577513 7.315495 6.349727 42 H 11.861392 12.843083 12.665591 11.468475 10.366054 43 H 11.001885 12.151929 12.250623 11.211184 9.959046 44 H 7.010646 8.165500 8.485959 7.726751 6.498276 45 H 5.331500 6.429973 6.739190 6.040888 4.859232 46 H 6.417614 7.396506 7.258858 6.092131 4.864815 47 H 6.812387 7.961401 8.093388 7.110761 5.799138 48 H 7.819731 8.912249 8.891417 7.766882 6.490526 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522121 5.430790 6.214725 7.003731 7.075312 33 H 3.018896 3.481503 3.849908 3.845885 3.420913 34 H 3.193004 3.611719 4.998524 5.878553 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018195 9.197050 37 H 8.273265 9.076838 10.449946 11.100030 10.460155 38 H 9.978319 10.545630 11.931049 12.767693 12.311536 39 H 8.080985 8.106287 9.389789 10.528986 10.516377 40 H 5.844074 6.074346 7.418292 8.428344 8.269187 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734425 3.970796 4.900137 4.951892 4.023856 45 H 3.453018 4.466091 5.684565 6.107403 5.411573 46 H 3.330378 3.686408 4.788432 5.494090 5.260586 47 H 4.010218 4.749824 5.681563 6.005109 5.436765 48 H 2.665501 3.207395 3.968319 4.286398 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384326 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954906 4.911306 0.000000 35 H 2.820579 7.100365 4.726622 3.485012 0.000000 36 H 7.826834 8.702796 8.494189 5.181380 5.218362 37 H 9.080475 8.285107 9.183376 5.565424 6.814446 38 H 10.967227 8.999714 10.797583 6.948142 8.936907 39 H 9.378614 7.280295 9.397952 4.963868 8.061430 40 H 7.076254 6.399006 7.495872 2.707354 5.603927 41 H 3.371094 5.068186 4.058571 3.174319 4.530464 42 H 3.392060 7.764041 4.608189 6.933763 6.070016 43 H 2.137565 7.881440 3.954697 6.553471 4.571054 44 H 2.791999 5.162235 2.694249 3.639105 2.571643 45 H 4.094194 4.606678 3.797309 2.549809 3.052560 46 H 4.261728 7.299519 6.146594 2.623863 3.063630 47 H 4.435730 8.523278 6.748376 3.873247 2.518948 48 H 3.082649 7.767288 5.619033 3.724054 2.482656 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963164 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737230 9.999359 7.254164 5.385817 42 H 11.086351 12.184571 13.838440 11.504228 9.449549 43 H 9.710697 11.110916 13.067726 11.483646 9.191321 44 H 5.971076 7.013204 8.966927 8.252848 6.073563 45 H 4.767247 5.424385 7.242448 6.626208 4.571437 46 H 5.816241 6.863624 8.427889 6.311750 3.970356 47 H 5.433838 7.013322 8.901902 7.516240 5.117647 48 H 6.732682 8.112858 9.909476 8.021036 5.636729 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458522 5.948242 4.503270 0.000000 45 H 4.540853 7.162932 6.064424 1.773673 0.000000 46 H 3.524537 6.458487 6.095846 4.759807 4.397127 47 H 4.917697 6.928896 6.018021 4.917785 4.842360 48 H 3.562244 5.191767 4.590866 4.422783 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0374506577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9830596962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2837 2430. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003178 -0.000002020 2 9 -0.000000448 -0.000001479 -0.000000987 3 9 0.000002352 0.000003041 0.000001420 4 8 0.000000606 0.000000920 0.000000206 5 7 -0.000001898 0.000000465 0.000000851 6 7 -0.000002539 0.000001711 0.000001556 7 7 -0.000002640 0.000002315 0.000002105 8 7 0.000000457 -0.000000976 -0.000000683 9 7 -0.000000101 0.000001743 0.000001058 10 6 -0.000002870 0.000002263 0.000002300 11 6 -0.000002738 0.000001439 0.000001859 12 6 -0.000001483 -0.000000387 0.000000116 13 6 0.000000249 0.000000011 -0.000000070 14 6 0.000000775 -0.000001442 -0.000001078 15 6 0.000002526 -0.000000957 -0.000001248 16 6 0.000000434 -0.000001713 -0.000001167 17 6 -0.000000567 -0.000002893 -0.000001792 18 6 -0.000000008 -0.000001468 -0.000001182 19 6 0.000000129 0.000001030 0.000000878 20 6 -0.000000056 -0.000000936 -0.000000511 21 6 -0.000000808 -0.000001242 -0.000000694 22 6 -0.000000799 -0.000000752 -0.000000293 23 6 -0.000000142 0.000000513 0.000000303 24 6 0.000000758 0.000000972 0.000000410 25 6 0.000000711 0.000000133 -0.000000046 26 6 0.000000605 0.000000227 0.000000130 27 6 0.000001336 0.000001520 0.000000708 28 6 0.000001597 0.000001909 0.000000948 29 6 0.000001298 0.000001219 0.000000441 30 6 0.000000590 0.000000035 -0.000000114 31 6 0.000000162 -0.000000399 -0.000000293 32 1 -0.000003112 0.000003165 0.000002829 33 1 -0.000002351 0.000000890 0.000001085 34 1 0.000000504 0.000000440 0.000000228 35 1 0.000000359 -0.000002057 -0.000001441 36 1 -0.000000786 -0.000003534 -0.000002123 37 1 -0.000001472 -0.000002259 -0.000001137 38 1 -0.000001452 -0.000001092 -0.000000359 39 1 0.000001370 0.000001846 0.000000890 40 1 0.000001350 0.000000687 0.000000097 41 1 0.000001584 0.000002085 0.000001006 42 1 0.000001551 0.000001546 0.000000650 43 1 0.000000267 -0.000000577 -0.000000455 44 1 -0.000001920 -0.000001060 -0.000000196 45 1 -0.000001711 -0.000000614 -0.000000037 46 1 0.000002871 -0.000000353 -0.000000910 47 1 0.000002883 -0.000001924 -0.000001992 48 1 0.000002802 -0.000000833 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000052 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 25 DE= -1.73D-11 DEPred=-9.35D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00306 0.00329 0.00434 0.00823 Eigenvalues --- 0.00902 0.01060 0.01399 0.01503 0.01649 Eigenvalues --- 0.01803 0.01891 0.02046 0.02064 0.02124 Eigenvalues --- 0.02134 0.02156 0.02170 0.02172 0.02182 Eigenvalues --- 0.02195 0.02203 0.02205 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02246 0.02276 0.02416 Eigenvalues --- 0.02479 0.02496 0.02725 0.03233 0.04485 Eigenvalues --- 0.04804 0.04825 0.05171 0.05454 0.05543 Eigenvalues --- 0.05642 0.05900 0.06125 0.06663 0.06826 Eigenvalues --- 0.07631 0.08424 0.08459 0.09482 0.12479 Eigenvalues --- 0.14989 0.15560 0.15745 0.15895 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16029 0.16039 0.16147 0.16736 0.18195 Eigenvalues --- 0.19233 0.19379 0.20627 0.22046 0.22164 Eigenvalues --- 0.22580 0.22951 0.23311 0.23559 0.23920 Eigenvalues --- 0.24227 0.24664 0.24859 0.24974 0.25019 Eigenvalues --- 0.25085 0.25357 0.25843 0.25858 0.26568 Eigenvalues --- 0.27910 0.29112 0.30186 0.30307 0.30576 Eigenvalues --- 0.31380 0.33286 0.34442 0.34461 0.34528 Eigenvalues --- 0.34658 0.34747 0.34878 0.34978 0.35302 Eigenvalues --- 0.35361 0.35388 0.35398 0.35428 0.35459 Eigenvalues --- 0.35723 0.35908 0.35925 0.36470 0.36900 Eigenvalues --- 0.40528 0.41083 0.41793 0.41932 0.42301 Eigenvalues --- 0.43021 0.43733 0.45362 0.45604 0.46335 Eigenvalues --- 0.46455 0.46888 0.46938 0.47098 0.47374 Eigenvalues --- 0.47760 0.47853 0.49018 0.50410 0.52318 Eigenvalues --- 0.52434 0.53860 0.54175 0.55867 0.59344 Eigenvalues --- 0.64102 0.67513 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.65340165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60263189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01088 D11 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3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.455471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980035 6.701043 2 9 0 -2.023376 10.794027 2.825015 3 9 0 2.453632 9.489748 0.045726 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085630 11.151009 5.101073 6 7 0 2.099160 10.864259 5.943961 7 7 0 2.720107 12.465429 4.470019 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815261 4.274203 11.918045 10 6 0 3.051926 11.679433 5.526754 11 6 0 1.474355 12.097752 4.227889 12 6 0 -0.145478 10.401977 5.141275 13 6 0 -0.085828 9.166865 4.199561 14 6 0 -1.387693 8.318529 4.368461 15 6 0 -1.373738 7.096058 3.443591 16 6 0 -1.518342 7.871263 5.796139 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017583 4.745699 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089189 6.422528 10.051706 22 6 0 0.858095 5.860021 10.892432 23 6 0 2.036349 5.324094 10.351617 24 6 0 2.254309 5.359000 8.967168 25 6 0 1.297612 5.920754 8.135308 26 6 0 0.057074 9.646512 2.764079 27 6 0 1.197639 9.329744 2.026559 28 6 0 1.341936 9.809630 0.732620 29 6 0 0.382602 10.608163 0.125781 30 6 0 -0.760670 10.930799 0.851130 31 6 0 -0.902509 10.449402 2.143534 32 1 0 4.019782 11.711742 6.008370 33 1 0 0.825627 12.483192 3.454282 34 1 0 0.860965 7.951813 5.348072 35 1 0 -2.244082 8.951523 4.121467 36 1 0 -2.739456 7.102566 8.976081 37 1 0 -0.985686 6.857064 10.482779 38 1 0 0.698371 5.840198 11.965565 39 1 0 3.167646 4.944070 8.553197 40 1 0 1.457874 5.943468 7.062755 41 1 0 1.969171 8.714697 2.472977 42 1 0 0.530395 10.966643 -0.887195 43 1 0 -1.543314 11.551548 0.427776 44 1 0 -0.972225 11.058491 4.867402 45 1 0 -0.283421 10.075674 6.173363 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241270 4.794019 0.000000 5 N 5.410559 3.869599 5.494338 2.822013 0.000000 6 N 5.903552 5.169919 6.066638 3.049076 1.349048 7 N 7.600616 5.291527 5.338544 4.400525 2.190307 8 N 2.553942 5.228355 7.399420 2.732607 4.341736 9 N 9.345731 12.620657 13.038708 8.928113 10.060440 10 C 7.186176 5.817390 5.932482 3.982870 2.080086 11 C 6.561675 3.987716 5.025052 3.737050 1.345318 12 C 4.052627 3.007535 5.792422 2.422962 1.441628 13 C 4.016803 2.879431 4.879288 1.404128 2.474240 14 C 2.853412 2.985701 5.900302 2.440975 3.831056 15 C 3.744854 3.805213 5.650133 2.943412 5.023781 16 C 1.736077 4.198236 7.173794 2.924519 4.245058 17 C 1.715362 6.297670 9.523104 4.945675 5.866508 18 C 2.542094 6.307701 8.759631 4.032416 5.282370 19 C 8.185282 11.505861 12.148086 7.894878 9.063120 20 C 3.980492 7.581797 9.431817 4.690864 5.974308 21 C 4.701271 8.664650 10.770024 6.003688 6.946042 22 C 6.075833 9.885874 11.548666 6.882477 7.847685 23 C 6.760518 10.151418 11.123767 6.684769 7.900951 24 C 6.290486 9.250089 9.833359 5.536753 7.061152 25 C 4.973158 7.935803 8.917143 4.407172 6.050379 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645230 3.575219 28 C 7.601751 4.083195 1.345368 4.031752 4.576939 29 C 7.845741 3.620655 2.355084 4.944345 5.053955 30 C 6.922781 2.347201 3.613452 4.795262 4.638893 31 C 5.590268 1.356291 4.072519 3.683150 3.632077 32 H 7.976574 6.891714 6.553107 4.702679 3.121996 33 H 6.739749 3.371360 4.819684 4.225095 2.134065 34 H 4.087421 4.771103 5.746017 0.978028 3.216573 35 H 2.857147 2.263696 6.242584 3.360546 4.109056 36 H 2.451843 7.209388 10.602738 6.007185 6.785047 37 H 4.427606 8.672821 11.300089 6.506785 7.189650 38 H 6.778053 10.747000 12.588993 7.901562 8.687689 39 H 7.115989 9.694369 9.672129 5.731789 7.401219 40 H 4.910688 7.321575 7.925044 3.572338 5.577208 41 H 6.562663 4.515304 2.593638 2.245981 3.690955 42 H 8.884604 4.509107 2.598153 5.988991 6.016779 43 H 7.363402 2.559503 4.513596 5.765324 5.376940 44 H 4.115159 2.312186 6.119314 3.364116 2.073144 45 H 3.468124 3.841212 6.736669 2.722465 2.044615 46 H 4.222894 4.648065 5.540258 2.598876 5.137939 47 H 3.519450 4.381918 6.627880 3.930627 5.937805 48 H 4.645583 3.478847 4.927515 3.332808 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373325 0.000000 9 N 9.058892 11.125135 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811662 0.000000 11 C 2.203812 1.321254 5.611515 11.217230 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270818 4.339002 2.937753 9.936379 4.233195 14 C 4.595768 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975137 7.989159 2.304894 7.760506 7.295628 18 C 5.184267 7.302431 1.376093 6.856753 6.486264 19 C 8.127964 10.255586 6.472094 1.163149 8.968479 20 C 5.548387 7.778878 2.454813 5.389979 6.765631 21 C 6.433616 8.692757 3.724315 4.831485 7.614252 22 C 7.146328 9.399249 4.867689 3.508779 8.213948 23 C 7.079888 9.276820 5.075494 2.592391 8.043695 24 C 6.282654 8.422746 4.238721 3.510132 7.240202 25 C 5.466510 7.634829 2.858026 4.833092 6.560835 26 C 3.970475 4.236541 4.396730 11.259696 4.553492 27 C 4.302733 4.256868 5.161150 11.412796 4.605516 28 C 5.370633 4.787565 6.516201 12.722893 5.422541 29 C 6.071522 5.271222 7.188681 13.818816 6.119103 30 C 5.841231 5.250453 6.664543 13.701314 6.079292 31 C 4.860593 4.753972 5.332192 12.487253 5.347589 32 H 2.100277 2.150284 6.310792 9.501740 1.081547 33 H 3.231305 2.149673 6.098004 12.163909 3.146041 34 H 3.220335 4.959851 1.883494 8.088091 4.327516 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837858 8.880976 3.348658 7.721340 8.147741 37 H 6.795202 9.018866 4.065620 5.637397 8.007480 38 H 7.966375 10.206092 5.828413 3.488495 9.005231 39 H 6.557318 8.569917 4.881161 3.491465 7.384976 40 H 5.086957 7.131023 2.510438 5.649563 6.148300 41 H 4.084757 4.315098 4.907272 10.598836 4.391762 42 H 7.009722 5.978373 8.265161 14.817330 6.928559 43 H 6.645922 5.945728 7.426263 14.618493 6.865287 44 H 3.260385 3.971235 4.055447 10.893032 4.124816 45 H 2.520156 4.199225 2.741641 9.135514 3.756952 46 H 5.585000 6.840565 2.961151 9.583724 6.565428 47 H 6.613384 7.834643 3.474054 10.542410 7.680086 48 H 6.031489 6.810633 4.159028 11.274093 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952645 2.505942 1.501793 2.481197 17 C 7.158657 4.731512 4.782191 3.914760 4.692838 18 C 6.609502 4.329696 4.227929 3.662465 4.346791 19 C 10.259313 8.881901 8.854027 8.890794 9.230502 20 C 7.305627 5.296642 5.227193 4.916818 5.465515 21 C 8.280681 6.320721 6.463668 6.130270 6.765419 22 C 9.149055 7.396778 7.524675 7.324618 7.873633 23 C 9.148679 7.595586 7.557667 7.515907 7.905022 24 C 8.275257 6.769642 6.534995 6.570472 6.833008 25 C 7.311256 5.579256 5.285949 5.210502 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557401 2.528983 3.631942 3.689081 28 C 4.179706 4.690364 3.804121 4.784725 4.699758 29 C 4.498677 5.047432 4.346545 5.135826 5.140767 30 C 4.214215 4.366172 3.844328 4.425915 4.669256 31 C 3.565260 3.092216 2.557169 3.118705 3.627275 32 H 3.130226 4.451599 5.157928 6.591205 7.548027 33 H 1.080685 2.849640 3.519121 4.804052 5.818809 34 H 4.338188 2.656877 1.921418 2.480037 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077959 5.685119 5.841081 4.953382 5.698568 37 H 8.522926 6.465603 6.754536 6.299395 7.053926 38 H 9.981522 8.251839 8.484840 8.258922 8.859733 39 H 8.529402 7.239251 6.882677 7.046283 7.166819 40 H 6.775836 5.112839 4.579431 4.582290 4.737598 41 H 3.843126 3.799798 2.721868 3.875350 3.838896 42 H 5.323021 6.092463 5.430840 6.189789 6.112517 43 H 4.883188 5.049013 4.694394 5.099571 5.382870 44 H 2.734007 1.090655 2.193161 2.815838 4.229578 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977930 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234072 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032594 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147987 3.760263 2.481771 3.717977 1.402733 26 C 3.850563 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519828 10.428447 7.313931 28 C 6.130064 8.517350 7.879108 11.761411 8.698705 29 C 6.577019 8.976598 8.525819 12.817241 9.498397 30 C 5.864123 8.199846 7.934002 12.646730 9.046244 31 C 4.513045 6.827971 6.574229 11.410094 7.713691 32 H 6.742784 7.899972 7.000941 8.754360 7.067405 33 H 5.678765 7.567944 7.152583 11.175943 7.999193 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824615 2.747240 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882315 4.631281 2.673367 3.409566 40 H 3.765444 4.026234 2.680695 4.594367 2.152491 41 H 4.890555 7.113833 6.241521 9.657872 6.846727 42 H 7.644976 10.048182 9.605934 13.832881 10.571233 43 H 6.508798 8.762135 8.637903 13.545658 9.826045 44 H 3.364404 5.084671 4.956132 9.801097 6.064945 45 H 2.554751 3.868035 3.482115 8.045063 4.412429 46 H 2.756353 4.800022 4.171415 8.521414 5.053214 47 H 2.703749 4.533899 4.422268 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970256 9.002737 8.953857 7.854229 6.653594 27 C 8.631965 9.526697 9.276597 8.065693 6.996286 28 C 10.018280 10.911246 10.636134 9.404696 8.362124 29 C 10.782677 11.776745 11.628585 10.451179 9.325319 30 C 10.267716 11.364899 11.380584 10.295878 9.077242 31 C 8.911588 10.035206 10.113273 9.079630 7.826273 32 H 7.823554 8.251846 7.974951 7.226944 6.743117 33 H 9.005250 9.959594 10.014577 9.120699 8.074674 34 H 5.036435 5.925835 5.772512 4.664969 3.476283 35 H 6.797582 8.063923 8.384218 7.524797 6.151429 36 H 2.939955 4.261302 5.278577 5.289403 4.289696 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959401 8.577509 7.315499 6.349732 42 H 11.861384 12.843076 12.665590 11.468479 10.366060 43 H 11.001880 12.151925 12.250624 11.211191 9.959054 44 H 7.010629 8.165485 8.485956 7.726759 6.498285 45 H 5.331486 6.429961 6.739188 6.040897 4.859244 46 H 6.417609 7.396500 7.258849 6.092118 4.864802 47 H 6.812392 7.961404 8.093384 7.110752 5.799129 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430766 6.214694 7.003701 7.075289 33 H 3.018908 3.481525 3.849929 3.845897 3.420915 34 H 3.193003 3.611716 4.998521 5.878551 5.632632 35 H 2.760585 4.046867 5.008009 5.060577 4.100384 36 H 7.271947 8.291978 9.588567 10.018198 9.197054 37 H 8.273252 9.076823 10.449931 11.100017 10.460144 38 H 9.978309 10.545618 11.931036 12.767682 12.311527 39 H 8.080997 8.106298 9.389798 10.528997 10.516388 40 H 5.844090 6.074360 7.418305 8.428357 8.269201 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734430 3.970801 4.900144 4.951901 4.023866 45 H 3.453019 4.466087 5.684562 6.107404 5.411577 46 H 3.330381 3.686411 4.788435 5.494095 5.260591 47 H 4.010217 4.749823 5.681562 6.005109 5.436765 48 H 2.665499 3.207392 3.968317 4.286398 3.889953 31 32 33 34 35 31 C 0.000000 32 H 6.384310 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954916 4.911322 0.000000 35 H 2.820581 7.100367 4.726619 3.485011 0.000000 36 H 7.826838 8.702822 8.494187 5.181380 5.218364 37 H 9.080464 8.285104 9.183351 5.565412 6.814441 38 H 10.967219 8.999721 10.797570 6.948134 8.936904 39 H 9.378626 7.280362 9.397997 4.963882 8.061434 40 H 7.076269 6.399069 7.495919 2.707376 5.603931 41 H 3.371094 5.068164 4.058596 3.174316 4.530464 42 H 3.392060 7.764008 4.608200 6.933761 6.070019 43 H 2.137565 7.881417 3.954691 6.553470 4.571056 44 H 2.792007 5.162236 2.694244 3.639104 2.571644 45 H 4.094199 4.606680 3.797306 2.549806 3.052570 46 H 4.261731 7.299516 6.146607 2.623855 3.063630 47 H 4.435730 8.523277 6.748379 3.873243 2.518947 48 H 3.082650 7.767275 5.619039 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325106 0.000000 38 H 4.727499 2.463478 0.000000 39 H 6.303316 4.963165 4.306347 0.000000 40 H 4.756249 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737213 9.999345 7.254174 5.385832 42 H 11.086354 12.184558 13.838429 11.504238 9.449561 43 H 9.710702 11.110905 13.067719 11.483657 9.191335 44 H 5.971072 7.013175 8.966906 8.252864 6.073583 45 H 4.767254 5.424361 7.242429 6.626223 4.571461 46 H 5.816236 6.863621 8.427884 6.311735 3.970339 47 H 5.433839 7.013331 8.901908 7.516227 5.117630 48 H 6.732682 8.112856 9.909473 8.021025 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948251 4.503280 0.000000 45 H 4.540846 7.162933 6.064430 1.773673 0.000000 46 H 3.524538 6.458492 6.095851 4.759806 4.397126 47 H 4.917696 6.928896 6.018022 4.917783 4.842366 48 H 3.562239 5.191768 4.590869 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370931760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827022193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2414 606. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000003222 -0.000002083 2 9 -0.000000384 -0.000001596 -0.000000815 3 9 0.000002334 0.000003050 0.000001449 4 8 0.000000702 0.000000731 0.000000639 5 7 -0.000002278 0.000000908 0.000001181 6 7 -0.000002297 0.000001326 0.000001341 7 7 -0.000002954 0.000002469 0.000002458 8 7 0.000000464 -0.000000953 -0.000000806 9 7 -0.000000022 0.000001689 0.000001122 10 6 -0.000002818 0.000002425 0.000002283 11 6 -0.000002323 0.000001012 0.000001181 12 6 -0.000001451 -0.000000316 0.000000163 13 6 0.000000201 -0.000000066 -0.000000166 14 6 0.000000780 -0.000001172 -0.000001073 15 6 0.000002468 -0.000001130 -0.000001330 16 6 0.000000335 -0.000001738 -0.000001263 17 6 -0.000000415 -0.000002804 -0.000001749 18 6 -0.000000036 -0.000001622 -0.000001001 19 6 0.000000047 0.000001086 0.000000839 20 6 -0.000000046 -0.000000888 -0.000000574 21 6 -0.000000851 -0.000001361 -0.000000756 22 6 -0.000000920 -0.000000675 -0.000000228 23 6 -0.000000027 0.000000452 0.000000277 24 6 0.000000762 0.000000945 0.000000365 25 6 0.000000691 0.000000304 0.000000002 26 6 0.000000501 0.000000434 0.000000011 27 6 0.000001273 0.000001527 0.000000686 28 6 0.000001692 0.000001888 0.000000868 29 6 0.000001249 0.000001212 0.000000460 30 6 0.000000545 0.000000021 -0.000000110 31 6 0.000000249 -0.000000387 -0.000000208 32 1 -0.000003174 0.000003157 0.000002866 33 1 -0.000002346 0.000000872 0.000001115 34 1 0.000000667 0.000000494 0.000000160 35 1 0.000000396 -0.000001985 -0.000001434 36 1 -0.000000802 -0.000003479 -0.000002109 37 1 -0.000001470 -0.000002270 -0.000001142 38 1 -0.000001436 -0.000001104 -0.000000348 39 1 0.000001380 0.000001846 0.000000896 40 1 0.000001352 0.000000660 0.000000105 41 1 0.000001581 0.000002109 0.000000981 42 1 0.000001572 0.000001554 0.000000622 43 1 0.000000271 -0.000000572 -0.000000449 44 1 -0.000001922 -0.000001027 -0.000000278 45 1 -0.000001846 -0.000000743 -0.000000034 46 1 0.000002860 -0.000000344 -0.000000939 47 1 0.000002895 -0.000001894 -0.000001963 48 1 0.000002791 -0.000000821 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003479 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000057 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 26 DE= -7.28D-12 DEPred=-9.46D-12 R= 7.69D-01 Trust test= 7.69D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00292 0.00329 0.00427 0.00829 Eigenvalues --- 0.00898 0.01061 0.01386 0.01507 0.01649 Eigenvalues --- 0.01803 0.01890 0.02044 0.02064 0.02124 Eigenvalues --- 0.02134 0.02155 0.02168 0.02172 0.02183 Eigenvalues --- 0.02194 0.02203 0.02205 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02247 0.02277 0.02414 Eigenvalues --- 0.02478 0.02504 0.02767 0.03241 0.04483 Eigenvalues --- 0.04801 0.04822 0.05165 0.05459 0.05547 Eigenvalues --- 0.05642 0.05935 0.06197 0.06669 0.06845 Eigenvalues --- 0.07629 0.08428 0.08454 0.09454 0.12479 Eigenvalues --- 0.14974 0.15549 0.15750 0.15893 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16030 0.16040 0.16149 0.16707 0.18207 Eigenvalues --- 0.19257 0.19384 0.20633 0.22046 0.22135 Eigenvalues --- 0.22578 0.22951 0.23318 0.23557 0.23912 Eigenvalues --- 0.24212 0.24671 0.24861 0.24970 0.25022 Eigenvalues --- 0.25080 0.25346 0.25843 0.25871 0.26532 Eigenvalues --- 0.27813 0.29142 0.30157 0.30343 0.30512 Eigenvalues --- 0.31268 0.33288 0.34436 0.34463 0.34532 Eigenvalues --- 0.34653 0.34760 0.34880 0.34973 0.35301 Eigenvalues --- 0.35361 0.35388 0.35401 0.35427 0.35460 Eigenvalues --- 0.35728 0.35913 0.35928 0.36462 0.36904 Eigenvalues --- 0.40520 0.41162 0.41801 0.41986 0.42306 Eigenvalues --- 0.43002 0.43676 0.45359 0.45570 0.46305 Eigenvalues --- 0.46427 0.46902 0.46970 0.47092 0.47372 Eigenvalues --- 0.47755 0.47851 0.49040 0.50456 0.52289 Eigenvalues --- 0.52492 0.53825 0.54167 0.55854 0.59351 Eigenvalues --- 0.64151 0.67540 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.64006900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60239579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.326187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701041 2 9 0 -2.023374 10.794030 2.825023 3 9 0 2.453619 9.489741 0.045715 4 8 0 1.048728 8.394753 4.496552 5 7 0 1.085636 11.151006 5.101073 6 7 0 2.099160 10.864256 5.943968 7 7 0 2.720123 12.465417 4.470023 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815262 4.274210 11.918047 10 6 0 3.051931 11.679426 5.526765 11 6 0 1.474373 12.097739 4.227883 12 6 0 -0.145475 10.401979 5.141272 13 6 0 -0.085826 9.166866 4.199560 14 6 0 -1.387693 8.318533 4.368461 15 6 0 -1.373741 7.096061 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201464 7.295583 8.058542 18 6 0 -0.887477 7.036881 7.762692 19 6 0 3.017584 4.745704 11.214969 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089200 6.422509 10.051705 22 6 0 0.858084 5.860002 10.892430 23 6 0 2.036350 5.324098 10.351618 24 6 0 2.254321 5.359026 8.967172 25 6 0 1.297623 5.920779 8.135312 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197635 9.329741 2.026554 28 6 0 1.341927 9.809625 0.732614 29 6 0 0.382592 10.608160 0.125777 30 6 0 -0.760676 10.930799 0.851132 31 6 0 -0.902510 10.449403 2.143536 32 1 0 4.019783 11.711736 6.008389 33 1 0 0.825651 12.483176 3.454268 34 1 0 0.860968 7.951815 5.348074 35 1 0 -2.244080 8.951529 4.121468 36 1 0 -2.739459 7.102564 8.976079 37 1 0 -0.985707 6.857026 10.482776 38 1 0 0.698351 5.840161 11.965562 39 1 0 3.167667 4.944115 8.553202 40 1 0 1.457894 5.943509 7.062759 41 1 0 1.969167 8.714692 2.472969 42 1 0 0.530381 10.966639 -0.887199 43 1 0 -1.543321 11.551549 0.427780 44 1 0 -0.972218 11.058496 4.867395 45 1 0 -0.283423 10.075679 6.173360 46 1 0 -0.493032 6.482798 3.647099 47 1 0 -2.268694 6.487760 3.597701 48 1 0 -1.344310 7.409099 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241267 4.794024 0.000000 5 N 5.410563 3.869596 5.494345 2.822010 0.000000 6 N 5.903551 5.169917 6.066657 3.049076 1.349048 7 N 7.600621 5.291533 5.338556 4.400519 2.190307 8 N 2.553942 5.228349 7.399422 2.732606 4.341732 9 N 9.345732 12.620650 13.038716 8.928112 10.060434 10 C 7.186176 5.817393 5.932505 3.982868 2.080086 11 C 6.561682 3.987719 5.025048 3.737039 1.345318 12 C 4.052632 3.007527 5.792424 2.422962 1.441628 13 C 4.016805 2.879428 4.879289 1.404129 2.474239 14 C 2.853412 2.985696 5.900300 2.440976 3.831054 15 C 3.744851 3.805210 5.650129 2.943414 5.023780 16 C 1.736077 4.198231 7.173794 2.924520 4.245057 17 C 1.715362 6.297664 9.523105 4.945675 5.866510 18 C 2.542094 6.307695 8.759634 4.032416 5.282369 19 C 8.185283 11.505855 12.148094 7.894877 9.063114 20 C 3.980493 7.581791 9.431821 4.690864 5.974305 21 C 4.701270 8.664650 10.770036 6.003695 6.946055 22 C 6.075833 9.885873 11.548679 6.882483 7.847696 23 C 6.760518 10.151411 11.123774 6.684768 7.900945 24 C 6.290487 9.250077 9.833357 5.536744 7.061131 25 C 4.973159 7.935790 8.917141 4.407161 6.050357 26 C 5.253351 2.376715 3.627328 2.356214 2.963611 27 C 6.423285 3.627202 2.350919 2.645235 3.575223 28 C 7.601750 4.083195 1.345368 4.031756 4.576945 29 C 7.845738 3.620655 2.355085 4.944348 5.053960 30 C 6.922777 2.347202 3.613452 4.795264 4.638896 31 C 5.590266 1.356292 4.072519 3.683151 3.632078 32 H 7.976571 6.891716 6.553138 4.702680 3.121997 33 H 6.739759 3.371366 4.819665 4.225082 2.134065 34 H 4.087423 4.771100 5.746022 0.978028 3.216568 35 H 2.857147 2.263690 6.242581 3.360547 4.109056 36 H 2.451842 7.209382 10.602739 6.007186 6.785050 37 H 4.427605 8.672828 11.300106 6.506798 7.189677 38 H 6.778052 10.747002 12.589010 7.901571 8.687709 39 H 7.115990 9.694352 9.672121 5.731773 7.401186 40 H 4.910690 7.321557 7.925033 3.572315 5.577169 41 H 6.562665 4.515304 2.593638 2.245986 3.690959 42 H 8.884601 4.509108 2.598153 5.988995 6.016785 43 H 7.363397 2.559503 4.513597 5.765326 5.376942 44 H 4.115170 2.312175 6.119310 3.364116 2.073144 45 H 3.468127 3.841201 6.736673 2.722467 2.044615 46 H 4.222891 4.648062 5.540255 2.598878 5.137937 47 H 3.519444 4.381914 6.627875 3.930629 5.937804 48 H 4.645580 3.478846 4.927509 3.332811 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058882 11.125118 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811646 0.000000 11 C 2.203812 1.321254 5.611510 11.217219 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270819 4.339002 2.937752 9.936378 4.233196 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701950 6.829588 3.157888 10.329811 6.703240 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975134 7.989160 2.304894 7.760507 7.295625 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127954 10.255571 6.472094 1.163149 8.968464 20 C 5.548379 7.778870 2.454813 5.389980 6.765621 21 C 6.433626 8.692767 3.724317 4.831485 7.614261 22 C 7.146336 9.399255 4.867691 3.508779 8.213953 23 C 7.079878 9.276806 5.075494 2.592391 8.043681 24 C 6.282626 8.422713 4.238720 3.510132 7.240168 25 C 5.466481 7.634797 2.858024 4.833092 6.560803 26 C 3.970482 4.236545 4.396729 11.259696 4.553500 27 C 4.302746 4.256874 5.161151 11.412800 4.605531 28 C 5.370648 4.787576 6.516201 12.722898 5.422560 29 C 6.071534 5.271235 7.188679 13.818819 6.119122 30 C 5.841238 5.250465 6.664540 13.701314 6.079306 31 C 4.860598 4.753979 5.332189 12.487251 5.347597 32 H 2.100277 2.150284 6.310784 9.501720 1.081547 33 H 3.231305 2.149673 6.098000 12.163899 3.146042 34 H 3.220330 4.959842 1.883495 8.088089 4.327510 35 H 5.083677 6.091979 3.317924 10.926097 6.120786 36 H 6.837855 8.880977 3.348658 7.721342 8.147738 37 H 6.795225 9.018893 4.065624 5.637397 8.007504 38 H 7.966392 10.206110 5.828415 3.488495 9.005247 39 H 6.557278 8.569868 4.881158 3.491465 7.384927 40 H 5.086912 7.130973 2.510434 5.649563 6.148250 41 H 4.084771 4.315101 4.907275 10.598842 4.391776 42 H 7.009736 5.978389 8.265159 14.817334 6.928580 43 H 6.645929 5.945741 7.426259 14.618492 6.865300 44 H 3.260384 3.971236 4.055450 10.893034 4.124815 45 H 2.520154 4.199225 2.741641 9.135517 3.756950 46 H 5.585002 6.840563 2.961154 9.583728 6.565429 47 H 6.613383 7.834642 3.474055 10.542413 7.680087 48 H 6.031492 6.810634 4.159030 11.274096 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554311 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808929 3.914059 2.553125 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731517 4.782193 3.914760 4.692836 18 C 6.609501 4.329700 4.227930 3.662465 4.346791 19 C 10.259303 8.881902 8.854027 8.890795 9.230505 20 C 7.305623 5.296644 5.227193 4.916818 5.465516 21 C 8.280695 6.320735 6.463676 6.130273 6.765418 22 C 9.149064 7.396790 7.524681 7.324620 7.873633 23 C 9.148670 7.595587 7.557666 7.515908 7.905025 24 C 8.275230 6.769631 6.534987 6.570470 6.833013 25 C 7.311230 5.579244 5.285939 5.210499 5.525370 26 C 3.187473 2.502561 1.520227 2.534743 3.002294 27 C 3.547429 3.557403 2.528984 3.631941 3.689078 28 C 4.179703 4.690365 3.804121 4.784723 4.699754 29 C 4.498677 5.047430 4.346545 5.135822 5.140762 30 C 4.214218 4.366168 3.844327 4.425911 4.669252 31 C 3.565261 3.092212 2.557168 3.118702 3.627273 32 H 3.130226 4.451599 5.157931 6.591205 7.548030 33 H 1.080685 2.849640 3.519114 4.804050 5.818802 34 H 4.338177 2.656878 1.921419 2.480039 3.058315 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077965 5.685124 5.841082 4.953382 5.698566 37 H 8.522955 6.465628 6.754550 6.299400 7.053923 38 H 9.981542 8.251858 8.484850 8.258925 8.859732 39 H 8.529360 7.239231 6.882663 7.046280 7.166826 40 H 6.775791 5.112813 4.579412 4.582286 4.737606 41 H 3.843117 3.799801 2.721870 3.875350 3.838894 42 H 5.323023 6.092462 5.430839 6.189785 6.112512 43 H 4.883193 5.049009 4.694393 5.099567 5.382866 44 H 2.734010 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712938 3.507813 2.173008 1.093032 48 H 5.769025 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717118 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216409 6.519830 10.428450 7.313934 28 C 6.130063 8.517351 7.879109 11.761415 8.698707 29 C 6.577016 8.976596 8.525819 12.817244 9.498398 30 C 5.864120 8.199843 7.933999 12.646729 9.046242 31 C 4.513042 6.827969 6.574226 11.410092 7.713689 32 H 6.742780 7.899966 7.000932 8.754340 7.067393 33 H 5.678765 7.567952 7.152584 11.175934 7.999190 34 H 2.422471 4.141952 3.118420 7.024998 3.714021 35 H 2.120894 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824618 2.747236 2.727792 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890557 7.113836 6.241525 9.657878 6.846732 42 H 7.644973 10.048180 9.605933 13.832884 10.571234 43 H 6.508793 8.762130 8.637899 13.545657 9.826042 44 H 3.364409 5.084681 4.956139 9.801100 6.064950 45 H 2.554751 3.868039 3.482119 8.045066 4.412432 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533895 4.422267 9.434101 5.598107 48 H 3.435149 5.727508 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953858 7.854222 6.653586 27 C 8.631975 9.526707 9.276600 8.065689 6.996281 28 C 10.018290 10.911256 10.636138 9.404692 8.362119 29 C 10.782685 11.776753 11.628587 10.451173 9.325313 30 C 10.267721 11.364904 11.380584 10.295871 9.077234 31 C 8.911592 10.035210 10.113271 9.079621 7.826263 32 H 7.823558 8.251848 7.974933 7.226906 6.743081 33 H 9.005265 9.959605 10.014570 9.120675 8.074650 34 H 5.036441 5.925840 5.772510 4.664960 3.476272 35 H 6.797585 8.063925 8.384218 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180967 8.959414 8.577515 7.315496 6.349728 42 H 11.861392 12.843084 12.665592 11.468475 10.366054 43 H 11.001883 12.151928 12.250622 11.211183 9.959045 44 H 7.010646 8.165500 8.485959 7.726751 6.498276 45 H 5.331503 6.429975 6.739191 6.040888 4.859233 46 H 6.417607 7.396500 7.258852 6.092124 4.864808 47 H 6.812387 7.961400 8.093387 7.110761 5.799137 48 H 7.819728 8.912245 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522118 5.430786 6.214720 7.003725 7.075306 33 H 3.018897 3.481507 3.849911 3.845886 3.420910 34 H 3.193005 3.611720 4.998525 5.878553 5.632633 35 H 2.760583 4.046865 5.008005 5.060571 4.100378 36 H 7.271947 8.291980 9.588567 10.018196 9.197050 37 H 8.273266 9.076839 10.449947 11.100030 10.460155 38 H 9.978319 10.545632 11.931051 12.767694 12.311536 39 H 8.080984 8.106287 9.389789 10.528986 10.516376 40 H 5.844073 6.074345 7.418292 8.428343 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734426 3.970798 4.900139 4.951894 4.023857 45 H 3.453018 4.466090 5.684565 6.107403 5.411573 46 H 3.330379 3.686409 4.788432 5.494091 5.260588 47 H 4.010216 4.749820 5.681558 6.005103 5.436760 48 H 2.665497 3.207388 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954911 4.911311 0.000000 35 H 2.820577 7.100367 4.726621 3.485013 0.000000 36 H 7.826835 8.702816 8.494197 5.181382 5.218364 37 H 9.080474 8.285124 9.183382 5.565424 6.814447 38 H 10.967227 8.999734 10.797591 6.948142 8.936908 39 H 9.378612 7.280307 9.397958 4.963867 8.061430 40 H 7.076252 6.399017 7.495878 2.707353 5.603926 41 H 3.371094 5.068185 4.058577 3.174321 4.530463 42 H 3.392060 7.764035 4.608189 6.933764 6.070013 43 H 2.137565 7.881433 3.954692 6.553471 4.571050 44 H 2.791999 5.162235 2.694249 3.639106 2.571644 45 H 4.094194 4.606678 3.797308 2.549809 3.052566 46 H 4.261729 7.299520 6.146597 2.623860 3.063630 47 H 4.435726 8.523279 6.748374 3.873247 2.518947 48 H 3.082648 7.767282 5.619030 3.724050 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962365 2.478616 0.000000 41 H 8.189051 8.737232 9.999362 7.254164 5.385818 42 H 11.086352 12.184572 13.838442 11.504228 9.449548 43 H 9.710696 11.110915 13.067726 11.483644 9.191319 44 H 5.971082 7.013204 8.966928 8.252847 6.073562 45 H 4.767259 5.424389 7.242450 6.626207 4.571437 46 H 5.816233 6.863618 8.427883 6.311744 3.970350 47 H 5.433834 7.013321 8.901901 7.516240 5.117646 48 H 6.732679 8.112855 9.909472 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458524 5.948243 4.503270 0.000000 45 H 4.540852 7.162932 6.064423 1.773673 0.000000 46 H 3.524537 6.458488 6.095848 4.759806 4.397127 47 H 4.917694 6.928889 6.018016 4.917784 4.842363 48 H 3.562236 5.191762 4.590865 4.422783 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372804463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828894757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3585 3420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2444 2175. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003213 -0.000002072 2 9 -0.000000592 -0.000001407 -0.000001022 3 9 0.000002306 0.000003064 0.000001463 4 8 0.000000627 0.000000968 0.000000072 5 7 -0.000001813 0.000000597 0.000000643 6 7 -0.000002431 0.000001715 0.000001915 7 7 -0.000002920 0.000002202 0.000001976 8 7 0.000000347 -0.000000981 -0.000000672 9 7 -0.000000046 0.000001714 0.000001108 10 6 -0.000002859 0.000002194 0.000002283 11 6 -0.000002665 0.000001678 0.000001807 12 6 -0.000001512 -0.000000564 0.000000097 13 6 0.000000141 -0.000000072 -0.000000034 14 6 0.000000834 -0.000001435 -0.000000997 15 6 0.000002474 -0.000001044 -0.000001254 16 6 0.000000506 -0.000001720 -0.000001246 17 6 -0.000000471 -0.000002821 -0.000001775 18 6 -0.000000007 -0.000001555 -0.000001123 19 6 -0.000000036 0.000001116 0.000000740 20 6 -0.000000042 -0.000000890 -0.000000534 21 6 -0.000000820 -0.000001383 -0.000000710 22 6 -0.000000685 -0.000000751 -0.000000302 23 6 -0.000000142 0.000000510 0.000000318 24 6 0.000000728 0.000000927 0.000000484 25 6 0.000000785 0.000000246 0.000000025 26 6 0.000000710 0.000000201 0.000000197 27 6 0.000001351 0.000001498 0.000000648 28 6 0.000001545 0.000001955 0.000000904 29 6 0.000001324 0.000001179 0.000000516 30 6 0.000000637 0.000000025 -0.000000188 31 6 0.000000226 -0.000000350 -0.000000402 32 1 -0.000003113 0.000003153 0.000002838 33 1 -0.000002305 0.000000866 0.000001194 34 1 0.000000434 0.000000525 0.000000206 35 1 0.000000426 -0.000002036 -0.000001388 36 1 -0.000000786 -0.000003502 -0.000002105 37 1 -0.000001478 -0.000002231 -0.000001129 38 1 -0.000001435 -0.000001069 -0.000000386 39 1 0.000001337 0.000001831 0.000000895 40 1 0.000001332 0.000000627 0.000000099 41 1 0.000001599 0.000002074 0.000001032 42 1 0.000001544 0.000001538 0.000000687 43 1 0.000000272 -0.000000582 -0.000000449 44 1 -0.000001849 -0.000001027 -0.000000184 45 1 -0.000001753 -0.000000655 0.000000002 46 1 0.000002864 -0.000000347 -0.000000934 47 1 0.000002888 -0.000001930 -0.000001988 48 1 0.000002787 -0.000000839 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000087 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 27 DE= 5.05D-11 DEPred=-7.33D-12 R=-6.89D+00 Trust test=-6.89D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00312 0.00341 0.00444 0.00826 Eigenvalues --- 0.00893 0.01049 0.01393 0.01499 0.01649 Eigenvalues --- 0.01803 0.01891 0.02045 0.02063 0.02124 Eigenvalues --- 0.02135 0.02157 0.02171 0.02177 0.02181 Eigenvalues --- 0.02195 0.02203 0.02206 0.02217 0.02223 Eigenvalues --- 0.02229 0.02243 0.02247 0.02277 0.02422 Eigenvalues --- 0.02481 0.02508 0.02793 0.03253 0.04493 Eigenvalues --- 0.04797 0.04830 0.05166 0.05460 0.05541 Eigenvalues --- 0.05641 0.05930 0.06148 0.06662 0.06834 Eigenvalues --- 0.07583 0.08429 0.08461 0.09471 0.12450 Eigenvalues --- 0.14861 0.15538 0.15731 0.15893 0.15995 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16030 0.16033 0.16152 0.16700 0.18309 Eigenvalues --- 0.19249 0.19382 0.20724 0.22047 0.22157 Eigenvalues --- 0.22589 0.22949 0.23308 0.23558 0.23917 Eigenvalues --- 0.24212 0.24663 0.24867 0.24970 0.25021 Eigenvalues --- 0.25090 0.25364 0.25844 0.25863 0.26573 Eigenvalues --- 0.27914 0.29143 0.30182 0.30336 0.30665 Eigenvalues --- 0.31384 0.33288 0.34442 0.34462 0.34524 Eigenvalues --- 0.34663 0.34748 0.34873 0.34987 0.35300 Eigenvalues --- 0.35360 0.35387 0.35406 0.35428 0.35462 Eigenvalues --- 0.35737 0.35909 0.35931 0.36478 0.36909 Eigenvalues --- 0.40463 0.41120 0.41780 0.41914 0.42298 Eigenvalues --- 0.43009 0.43772 0.45366 0.45650 0.46297 Eigenvalues --- 0.46417 0.46880 0.46940 0.47108 0.47366 Eigenvalues --- 0.47760 0.47855 0.49004 0.50507 0.52265 Eigenvalues --- 0.52449 0.53816 0.54165 0.55834 0.59349 Eigenvalues --- 0.64091 0.67523 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.05542837D-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= 2.52552271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 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0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.680116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701044 2 9 0 -2.023377 10.794024 2.825013 3 9 0 2.453636 9.489753 0.045729 4 8 0 1.048728 8.394753 4.496551 5 7 0 1.085626 11.151011 5.101073 6 7 0 2.099159 10.864262 5.943959 7 7 0 2.720099 12.465437 4.470021 8 7 0 -0.528353 7.361660 6.474600 9 7 0 3.815258 4.274196 11.918043 10 6 0 3.051921 11.679440 5.526753 11 6 0 1.474348 12.097758 4.227891 12 6 0 -0.145480 10.401976 5.141275 13 6 0 -0.085828 9.166865 4.199561 14 6 0 -1.387692 8.318527 4.368460 15 6 0 -1.373736 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201460 7.295589 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745693 11.214966 20 6 0 0.113074 6.454864 8.663755 21 6 0 -0.089182 6.422540 10.051707 22 6 0 0.858101 5.860031 10.892432 23 6 0 2.036348 5.324090 10.351616 24 6 0 2.254302 5.358985 8.967166 25 6 0 1.297606 5.920741 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026560 28 6 0 1.341940 9.809632 0.732622 29 6 0 0.382605 10.608164 0.125781 30 6 0 -0.760668 10.930799 0.851130 31 6 0 -0.902508 10.449401 2.143533 32 1 0 4.019778 11.711750 6.008368 33 1 0 0.825617 12.483198 3.454287 34 1 0 0.860966 7.951812 5.348072 35 1 0 -2.244081 8.951520 4.121465 36 1 0 -2.739452 7.102574 8.976084 37 1 0 -0.985674 6.857086 10.482780 38 1 0 0.698381 5.840216 11.965567 39 1 0 3.167635 4.944044 8.553194 40 1 0 1.457863 5.943446 7.062752 41 1 0 1.969173 8.714700 2.472980 42 1 0 0.530399 10.966645 -0.887194 43 1 0 -1.543313 11.551546 0.427774 44 1 0 -0.972228 11.058488 4.867402 45 1 0 -0.283422 10.075673 6.173363 46 1 0 -0.493025 6.482793 3.647101 47 1 0 -2.268687 6.487752 3.597698 48 1 0 -1.344302 7.409092 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241270 4.794019 0.000000 5 N 5.410554 3.869598 5.494336 2.822014 0.000000 6 N 5.903548 5.169919 6.066634 3.049077 1.349048 7 N 7.600611 5.291525 5.338545 4.400529 2.190307 8 N 2.553942 5.228356 7.399420 2.732607 4.341737 9 N 9.345731 12.620659 13.038708 8.928114 10.060445 10 C 7.186172 5.817389 5.932478 3.982872 2.080086 11 C 6.561669 3.987715 5.025055 3.737054 1.345318 12 C 4.052621 3.007536 5.792421 2.422961 1.441628 13 C 4.016800 2.879432 4.879288 1.404128 2.474240 14 C 2.853412 2.985701 5.900303 2.440975 3.831056 15 C 3.744857 3.805214 5.650135 2.943412 5.023781 16 C 1.736077 4.198237 7.173795 2.924519 4.245058 17 C 1.715362 6.297668 9.523104 4.945673 5.866503 18 C 2.542094 6.307701 8.759631 4.032415 5.282368 19 C 8.185282 11.505863 12.148086 7.894879 9.063125 20 C 3.980492 7.581797 9.431816 4.690864 5.974308 21 C 4.701271 8.664647 10.770020 6.003684 6.946034 22 C 6.075833 9.885872 11.548662 6.882474 7.847680 23 C 6.760517 10.151419 11.123767 6.684770 7.900954 24 C 6.290485 9.250094 9.833363 5.536759 7.061165 25 C 4.973158 7.935808 8.917148 4.407178 6.050391 26 C 5.253349 2.376715 3.627328 2.356212 2.963609 27 C 6.423284 3.627203 2.350919 2.645230 3.575217 28 C 7.601751 4.083195 1.345368 4.031752 4.576937 29 C 7.845740 3.620655 2.355084 4.944344 5.053954 30 C 6.922780 2.347201 3.613452 4.795262 4.638891 31 C 5.590267 1.356292 4.072519 3.683150 3.632076 32 H 7.976570 6.891712 6.553102 4.702680 3.121996 33 H 6.739742 3.371359 4.819691 4.225101 2.134065 34 H 4.087419 4.771104 5.746016 0.978028 3.216575 35 H 2.857146 2.263696 6.242585 3.360546 4.109056 36 H 2.451843 7.209386 10.602737 6.007183 6.785041 37 H 4.427606 8.672815 11.300081 6.506777 7.189635 38 H 6.778053 10.746996 12.588986 7.901556 8.687680 39 H 7.115988 9.694376 9.672136 5.731798 7.401239 40 H 4.910687 7.321583 7.925053 3.572350 5.577228 41 H 6.562662 4.515305 2.593638 2.245981 3.690954 42 H 8.884604 4.509107 2.598153 5.988991 6.016778 43 H 7.363401 2.559502 4.513596 5.765324 5.376939 44 H 4.115152 2.312187 6.119314 3.364116 2.073144 45 H 3.468118 3.841214 6.736668 2.722464 2.044615 46 H 4.222897 4.648066 5.540262 2.598877 5.137940 47 H 3.519455 4.381918 6.627883 3.930627 5.937806 48 H 4.645586 3.478848 4.927517 3.332808 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058899 11.125145 7.617773 0.000000 10 C 1.321489 1.358154 5.688585 9.811672 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270818 4.339004 2.937754 9.936380 4.233195 14 C 4.595769 5.837904 2.467769 10.021153 5.687490 15 C 5.701949 6.829591 3.157885 10.329806 6.703240 16 C 4.697468 6.389790 1.303871 8.880534 5.955005 17 C 5.975134 7.989154 2.304894 7.760506 7.295625 18 C 5.184267 7.302431 1.376093 6.856753 6.486264 19 C 8.127970 10.255595 6.472094 1.163149 8.968489 20 C 5.548389 7.778880 2.454813 5.389979 6.765634 21 C 6.433609 8.692749 3.724314 4.831485 7.614246 22 C 7.146324 9.399245 4.867688 3.508779 8.213944 23 C 7.079893 9.276827 5.075494 2.592391 8.043703 24 C 6.282669 8.422764 4.238722 3.510132 7.240220 25 C 5.466525 7.634845 2.858027 4.833092 6.560852 26 C 3.970474 4.236541 4.396730 11.259698 4.553490 27 C 4.302730 4.256869 5.161151 11.412797 4.605514 28 C 5.370629 4.787565 6.516201 12.722893 5.422537 29 C 6.071518 5.271220 7.188681 13.818817 6.119100 30 C 5.841228 5.250451 6.664543 13.701315 6.079289 31 C 4.860592 4.753970 5.332193 12.487255 5.347587 32 H 2.100277 2.150284 6.310796 9.501753 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146042 34 H 3.220336 4.959855 1.883494 8.088092 4.327519 35 H 5.083680 6.091978 3.317925 10.926097 6.120786 36 H 6.837853 8.880969 3.348658 7.721339 8.147736 37 H 6.795186 9.018849 4.065618 5.637398 8.007464 38 H 7.966365 10.206082 5.828412 3.488495 9.005221 39 H 6.557342 8.569944 4.881162 3.491464 7.385004 40 H 5.086982 7.131049 2.510440 5.649563 6.148328 41 H 4.084754 4.315101 4.907272 10.598836 4.391760 42 H 7.009718 5.978371 8.265161 14.817331 6.928555 43 H 6.645920 5.945725 7.426264 14.618495 6.865284 44 H 3.260385 3.971233 4.055447 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135516 3.756952 46 H 5.585002 6.840570 2.961149 9.583721 6.565430 47 H 6.613385 7.834645 3.474053 10.542408 7.680088 48 H 6.031489 6.810635 4.159027 11.274090 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259320 8.881903 8.854028 8.890794 9.230500 20 C 7.305629 5.296641 5.227193 4.916818 5.465514 21 C 8.280674 6.320714 6.463664 6.130269 6.765420 22 C 9.149050 7.396773 7.524672 7.324617 7.873633 23 C 9.148684 7.595587 7.557667 7.515907 7.905021 24 C 8.275272 6.769649 6.535000 6.570473 6.833005 25 C 7.311270 5.579264 5.285954 5.210503 5.525363 26 C 3.187479 2.502562 1.520227 2.534745 3.002297 27 C 3.547438 3.557401 2.528983 3.631943 3.689083 28 C 4.179708 4.690364 3.804121 4.784726 4.699760 29 C 4.498677 5.047432 4.346545 5.135826 5.140769 30 C 4.214215 4.366172 3.844328 4.425916 4.669257 31 C 3.565260 3.092216 2.557170 3.118706 3.627277 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818812 34 H 4.338192 2.656877 1.921418 2.480036 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685113 5.841078 4.953383 5.698571 37 H 8.522910 6.465589 6.754528 6.299392 7.053928 38 H 9.981512 8.251831 8.484835 8.258920 8.859734 39 H 8.529425 7.239263 6.882685 7.046285 7.166815 40 H 6.775859 5.112853 4.579440 4.582292 4.737593 41 H 3.843130 3.799797 2.721868 3.875351 3.838898 42 H 5.323022 6.092463 5.430840 6.189790 6.112519 43 H 4.883187 5.049014 4.694395 5.099572 5.382872 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234072 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531708 4.942656 3.759901 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850563 6.217651 5.717385 10.207846 6.707901 27 C 4.869647 7.216407 6.519828 10.428447 7.313931 28 C 6.130064 8.517350 7.879107 11.761411 8.698704 29 C 6.577019 8.976597 8.525819 12.817242 9.498397 30 C 5.864124 8.199845 7.934001 12.646731 9.046244 31 C 4.513045 6.827970 6.574228 11.410096 7.713691 32 H 6.742786 7.899969 7.000942 8.754371 7.067409 33 H 5.678764 7.567938 7.152581 11.175949 7.999193 34 H 2.422468 4.141950 3.118419 7.025001 3.714021 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890555 7.113832 6.241520 9.657872 6.846726 42 H 7.644977 10.048182 9.605933 13.832881 10.571233 43 H 6.508798 8.762134 8.637902 13.545660 9.826045 44 H 3.364402 5.084665 4.956130 9.801098 6.064943 45 H 2.554751 3.868029 3.482112 8.045064 4.412428 46 H 2.756353 4.800023 4.171414 8.521412 5.053212 47 H 2.703749 4.533903 4.422270 9.434096 5.598107 48 H 3.435150 5.727512 5.398277 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854234 6.653599 27 C 8.631960 9.526694 9.276597 8.065698 6.996291 28 C 10.018276 10.911242 10.636134 9.404700 8.362128 29 C 10.782673 11.776742 11.628586 10.451183 9.325324 30 C 10.267712 11.364896 11.380585 10.295883 9.077246 31 C 8.911584 10.035203 10.113274 9.079634 7.826277 32 H 7.823547 8.251843 7.974961 7.226965 6.743136 33 H 9.005242 9.959589 10.014582 9.120712 8.074687 34 H 5.036431 5.925833 5.772513 4.664974 3.476289 35 H 6.797581 8.063922 8.384218 7.524798 6.151431 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180950 8.959397 8.577509 7.315503 6.349737 42 H 11.861380 12.843072 12.665590 11.468484 10.366064 43 H 11.001876 12.151922 12.250625 11.211196 9.959058 44 H 7.010621 8.165480 8.485956 7.726765 6.498292 45 H 5.331478 6.429955 6.739189 6.040904 4.859252 46 H 6.417609 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961406 8.093383 7.110748 5.799124 48 H 7.819728 8.912244 8.891408 7.766870 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214690 7.003696 7.075285 33 H 3.018912 3.481532 3.849935 3.845901 3.420916 34 H 3.193003 3.611716 4.998521 5.878550 5.632632 35 H 2.760585 4.046868 5.008010 5.060577 4.100384 36 H 7.271945 8.291977 9.588566 10.018197 9.197052 37 H 8.273244 9.076815 10.449924 11.100009 10.460136 38 H 9.978304 10.545612 11.931030 12.767677 12.311522 39 H 8.081005 8.106306 9.389806 10.529004 10.516396 40 H 5.844099 6.074370 7.418314 8.428365 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873673 3.384062 2.165717 1.084938 44 H 2.734430 3.970801 4.900144 4.951901 4.023866 45 H 3.453019 4.466087 5.684562 6.107404 5.411578 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010218 4.749825 5.681564 6.005111 5.436766 48 H 2.665500 3.207394 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429092 4.954919 4.911326 0.000000 35 H 2.820582 7.100367 4.726619 3.485010 0.000000 36 H 7.826837 8.702818 8.494179 5.181379 5.218364 37 H 9.080457 8.285088 9.183335 5.565405 6.814439 38 H 10.967214 8.999711 10.797559 6.948130 8.936903 39 H 9.378634 7.280394 9.398018 4.963889 8.061436 40 H 7.076277 6.399099 7.495940 2.707388 5.603934 41 H 3.371094 5.068162 4.058603 3.174315 4.530464 42 H 3.392060 7.764003 4.608204 6.933761 6.070019 43 H 2.137565 7.881414 3.954691 6.553470 4.571057 44 H 2.792008 5.162236 2.694241 3.639104 2.571643 45 H 4.094200 4.606681 3.797305 2.549806 3.052571 46 H 4.261733 7.299519 6.146613 2.623854 3.063630 47 H 4.435730 8.523279 6.748382 3.873243 2.518946 48 H 3.082652 7.767275 5.619043 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189046 8.737206 9.999339 7.254182 5.385842 42 H 11.086353 12.184551 13.838423 11.504245 9.449569 43 H 9.710700 11.110898 13.067714 11.483665 9.191342 44 H 5.971065 7.013162 8.966897 8.252875 6.073595 45 H 4.767247 5.424346 7.242420 6.626236 4.571475 46 H 5.816238 6.863622 8.427884 6.311730 3.970332 47 H 5.433844 7.013337 8.901912 7.516220 5.117621 48 H 6.732684 8.112857 9.909473 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948251 4.503281 0.000000 45 H 4.540845 7.162933 6.064431 1.773673 0.000000 46 H 3.524541 6.458495 6.095853 4.759806 4.397126 47 H 4.917698 6.928897 6.018022 4.917782 4.842366 48 H 3.562240 5.191770 4.590871 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369943592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826034093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1476. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000003244 -0.000002032 2 9 -0.000000292 -0.000001634 -0.000000819 3 9 0.000002392 0.000003025 0.000001401 4 8 0.000000725 0.000000709 0.000000637 5 7 -0.000002404 0.000001013 0.000001381 6 7 -0.000002301 0.000001234 0.000001133 7 7 -0.000002876 0.000002608 0.000002519 8 7 0.000000497 -0.000001004 -0.000000837 9 7 -0.000000000 0.000001677 0.000001144 10 6 -0.000002843 0.000002457 0.000002316 11 6 -0.000002284 0.000000693 0.000001129 12 6 -0.000001466 -0.000000230 0.000000132 13 6 0.000000196 -0.000000023 -0.000000230 14 6 0.000000820 -0.000001217 -0.000001132 15 6 0.000002478 -0.000001051 -0.000001329 16 6 0.000000388 -0.000001699 -0.000001182 17 6 -0.000000451 -0.000002800 -0.000001783 18 6 -0.000000051 -0.000001562 -0.000000983 19 6 -0.000000178 0.000001224 0.000000632 20 6 -0.000000043 -0.000000914 -0.000000594 21 6 -0.000000824 -0.000001355 -0.000000696 22 6 -0.000000785 -0.000000767 -0.000000309 23 6 0.000000066 0.000000398 0.000000356 24 6 0.000000759 0.000000960 0.000000561 25 6 0.000000708 0.000000274 0.000000005 26 6 0.000000463 0.000000444 -0.000000017 27 6 0.000001262 0.000001521 0.000000734 28 6 0.000001672 0.000001873 0.000000943 29 6 0.000001274 0.000001231 0.000000389 30 6 0.000000504 0.000000030 -0.000000042 31 6 0.000000191 -0.000000414 -0.000000136 32 1 -0.000003161 0.000003171 0.000002860 33 1 -0.000002353 0.000000888 0.000001095 34 1 0.000000691 0.000000433 0.000000205 35 1 0.000000370 -0.000001957 -0.000001455 36 1 -0.000000810 -0.000003489 -0.000002129 37 1 -0.000001485 -0.000002283 -0.000001143 38 1 -0.000001461 -0.000001097 -0.000000384 39 1 0.000001347 0.000001877 0.000000883 40 1 0.000001358 0.000000689 0.000000081 41 1 0.000001568 0.000002122 0.000000956 42 1 0.000001572 0.000001560 0.000000599 43 1 0.000000267 -0.000000568 -0.000000457 44 1 -0.000001969 -0.000001017 -0.000000271 45 1 -0.000001815 -0.000000735 -0.000000046 46 1 0.000002875 -0.000000337 -0.000000923 47 1 0.000002892 -0.000001896 -0.000001953 48 1 0.000002793 -0.000000816 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003489 RMS 0.000001455 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 0.000000085 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 28 DE= -4.55D-12 DEPred=-1.68D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00275 0.00328 0.00419 0.00834 Eigenvalues --- 0.00895 0.01061 0.01384 0.01516 0.01649 Eigenvalues --- 0.01804 0.01891 0.02044 0.02064 0.02125 Eigenvalues --- 0.02135 0.02156 0.02171 0.02172 0.02186 Eigenvalues --- 0.02195 0.02203 0.02208 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02247 0.02279 0.02420 Eigenvalues --- 0.02480 0.02514 0.02882 0.03284 0.04495 Eigenvalues --- 0.04793 0.04820 0.05162 0.05460 0.05546 Eigenvalues --- 0.05643 0.05959 0.06231 0.06670 0.06840 Eigenvalues --- 0.07675 0.08426 0.08461 0.09441 0.12492 Eigenvalues --- 0.14981 0.15563 0.15756 0.15895 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16010 Eigenvalues --- 0.16029 0.16035 0.16151 0.16733 0.18307 Eigenvalues --- 0.19277 0.19394 0.20578 0.22045 0.22113 Eigenvalues --- 0.22568 0.22953 0.23339 0.23558 0.23923 Eigenvalues --- 0.24227 0.24679 0.24865 0.24971 0.25023 Eigenvalues --- 0.25085 0.25358 0.25841 0.25869 0.26615 Eigenvalues --- 0.27783 0.29206 0.30168 0.30402 0.30634 Eigenvalues --- 0.31205 0.33291 0.34433 0.34464 0.34534 Eigenvalues --- 0.34652 0.34769 0.34892 0.34971 0.35302 Eigenvalues --- 0.35361 0.35389 0.35409 0.35426 0.35464 Eigenvalues --- 0.35740 0.35917 0.35933 0.36466 0.36906 Eigenvalues --- 0.40458 0.41044 0.41812 0.42059 0.42312 Eigenvalues --- 0.43000 0.43622 0.45363 0.45624 0.46332 Eigenvalues --- 0.46475 0.46911 0.47013 0.47109 0.47374 Eigenvalues --- 0.47762 0.47855 0.49056 0.50578 0.52272 Eigenvalues --- 0.52526 0.53778 0.54189 0.55844 0.59356 Eigenvalues --- 0.64165 0.67562 1.26694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.14528642D-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= 2.61944576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90454 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91435 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89390 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00001 0.00001 0.00905 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06007 D10 -0.01088 -0.00000 0.00000 -0.00001 -0.00001 -0.01089 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 0.00000 0.00000 -0.00001 -0.00001 -1.56359 D15 2.57988 0.00000 0.00000 -0.00001 -0.00001 2.57986 D16 0.53034 0.00000 0.00000 -0.00001 -0.00001 0.53032 D17 1.46813 -0.00000 0.00000 -0.00002 -0.00002 1.46811 D18 -0.67161 -0.00000 0.00000 -0.00002 -0.00002 -0.67163 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72117 D20 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D24 0.00736 0.00000 0.00000 0.00001 0.00001 0.00737 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.672881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980029 6.701040 2 9 0 -2.023371 10.794038 2.825029 3 9 0 2.453606 9.489727 0.045705 4 8 0 1.048729 8.394754 4.496551 5 7 0 1.085643 11.151005 5.101072 6 7 0 2.099165 10.864256 5.943971 7 7 0 2.720136 12.465406 4.470019 8 7 0 -0.528353 7.361671 6.474604 9 7 0 3.815263 4.274217 11.918050 10 6 0 3.051939 11.679422 5.526767 11 6 0 1.474386 12.097731 4.227877 12 6 0 -0.145470 10.401983 5.141273 13 6 0 -0.085825 9.166869 4.199561 14 6 0 -1.387693 8.318538 4.368463 15 6 0 -1.373745 7.096066 3.443592 16 6 0 -1.518342 7.871270 5.796141 17 6 0 -2.201468 7.295576 8.058540 18 6 0 -0.887478 7.036880 7.762693 19 6 0 3.017584 4.745711 11.214971 20 6 0 0.113071 6.454866 8.663756 21 6 0 -0.089214 6.422485 10.051703 22 6 0 0.858071 5.859980 10.892429 23 6 0 2.036350 5.324103 10.351620 24 6 0 2.254333 5.359055 8.967176 25 6 0 1.297635 5.920805 8.135316 26 6 0 0.057072 9.646513 2.764077 27 6 0 1.197630 9.329736 2.026550 28 6 0 1.341919 9.809617 0.732608 29 6 0 0.382585 10.608155 0.125774 30 6 0 -0.760680 10.930800 0.851133 31 6 0 -0.902511 10.449407 2.143538 32 1 0 4.019789 11.711731 6.008394 33 1 0 0.825668 12.483165 3.454258 34 1 0 0.860968 7.951817 5.348074 35 1 0 -2.244080 8.951535 4.121471 36 1 0 -2.739464 7.102553 8.976075 37 1 0 -0.985732 6.856981 10.482773 38 1 0 0.698327 5.840120 11.965559 39 1 0 3.167690 4.944164 8.553209 40 1 0 1.457916 5.943553 7.062766 41 1 0 1.969161 8.714685 2.472963 42 1 0 0.530371 10.966631 -0.887204 43 1 0 -1.543324 11.551552 0.427783 44 1 0 -0.972212 11.058501 4.867397 45 1 0 -0.283417 10.075682 6.173361 46 1 0 -0.493035 6.482802 3.647098 47 1 0 -2.268697 6.487767 3.597704 48 1 0 -1.344316 7.409105 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733282 5.428553 0.000000 4 O 4.625052 4.241267 4.794025 0.000000 5 N 5.410573 3.869595 5.494351 2.822007 0.000000 6 N 5.903558 5.169916 6.066671 3.049078 1.349047 7 N 7.600630 5.291533 5.338563 4.400513 2.190307 8 N 2.553942 5.228348 7.399422 2.732607 4.341730 9 N 9.345732 12.620647 13.038720 8.928112 10.060429 10 C 7.186184 5.817393 5.932521 3.982868 2.080086 11 C 6.561693 3.987719 5.025049 3.737032 1.345318 12 C 4.052642 3.007525 5.792428 2.422961 1.441628 13 C 4.016808 2.879427 4.879290 1.404129 2.474238 14 C 2.853412 2.985696 5.900296 2.440976 3.831054 15 C 3.744846 3.805211 5.650121 2.943415 5.023779 16 C 1.736077 4.198230 7.173792 2.924521 4.245058 17 C 1.715362 6.297666 9.523106 4.945678 5.866520 18 C 2.542094 6.307695 8.759635 4.032419 5.282372 19 C 8.185283 11.505852 12.148097 7.894877 9.063110 20 C 3.980493 7.581790 9.431823 4.690865 5.974306 21 C 4.701270 8.664656 10.770047 6.003705 6.946074 22 C 6.075833 9.885878 11.548689 6.882491 7.847710 23 C 6.760519 10.151409 11.123777 6.684769 7.900942 24 C 6.290488 9.250069 9.833352 5.536736 7.061111 25 C 4.973160 7.935781 8.917134 4.407152 6.050336 26 C 5.253353 2.376714 3.627328 2.356215 2.963612 27 C 6.423285 3.627202 2.350919 2.645235 3.575227 28 C 7.601749 4.083195 1.345368 4.031757 4.576950 29 C 7.845737 3.620656 2.355085 4.944348 5.053965 30 C 6.922778 2.347202 3.613453 4.795264 4.638898 31 C 5.590268 1.356292 4.072519 3.683151 3.632079 32 H 7.976578 6.891717 6.553159 4.702680 3.121996 33 H 6.739771 3.371365 4.819656 4.225072 2.134065 34 H 4.087426 4.771099 5.746022 0.978028 3.216565 35 H 2.857148 2.263690 6.242577 3.360547 4.109056 36 H 2.451841 7.209384 10.602739 6.007189 6.785061 37 H 4.427604 8.672841 11.300123 6.506814 7.189711 38 H 6.778051 10.747011 12.589025 7.901583 8.687733 39 H 7.115991 9.694338 9.672109 5.731758 7.401152 40 H 4.910692 7.321541 7.925016 3.572293 5.577130 41 H 6.562665 4.515304 2.593638 2.245988 3.690963 42 H 8.884599 4.509108 2.598153 5.988995 6.016790 43 H 7.363398 2.559504 4.513597 5.765326 5.376944 44 H 4.115180 2.312173 6.119314 3.364116 2.073145 45 H 3.468138 3.841198 6.736676 2.722466 2.044615 46 H 4.222887 4.648062 5.540246 2.598878 5.137935 47 H 3.519435 4.381916 6.627867 3.930629 5.937803 48 H 4.645575 3.478847 4.927501 3.332813 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373316 0.000000 9 N 9.058876 11.125109 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811637 0.000000 11 C 2.203812 1.321254 5.611507 11.217212 2.085850 12 C 2.428251 3.594440 3.341835 9.957993 3.464661 13 C 3.270821 4.338999 2.937752 9.936378 4.233197 14 C 4.595767 5.837901 2.467770 10.021154 5.687489 15 C 5.701951 6.829585 3.157890 10.329814 6.703241 16 C 4.697464 6.389788 1.303871 8.880534 5.955002 17 C 5.975142 7.989169 2.304894 7.760507 7.295633 18 C 5.184264 7.302430 1.376094 6.856754 6.486260 19 C 8.127948 10.255562 6.472094 1.163149 8.968456 20 C 5.548380 7.778869 2.454813 5.389979 6.765620 21 C 6.433646 8.692787 3.724319 4.831484 7.614281 22 C 7.146351 9.399271 4.867692 3.508778 8.213969 23 C 7.079874 9.276800 5.075494 2.592391 8.043675 24 C 6.282602 8.422685 4.238718 3.510132 7.240140 25 C 5.466457 7.634770 2.858022 4.833092 6.560775 26 C 3.970486 4.236545 4.396729 11.259696 4.553504 27 C 4.302755 4.256876 5.161151 11.412802 4.605541 28 C 5.370660 4.787582 6.516201 12.722900 5.422573 29 C 6.071544 5.271242 7.188679 13.818821 6.119133 30 C 5.841244 5.250470 6.664539 13.701314 6.079313 31 C 4.860601 4.753981 5.332188 12.487250 5.347601 32 H 2.100277 2.150284 6.310782 9.501709 1.081547 33 H 3.231305 2.149673 6.097996 12.163892 3.146041 34 H 3.220330 4.959836 1.883496 8.088089 4.327507 35 H 5.083677 6.091979 3.317924 10.926096 6.120787 36 H 6.837865 8.880989 3.348658 7.721344 8.147748 37 H 6.795261 9.018931 4.065628 5.637396 8.007541 38 H 7.966418 10.206138 5.828418 3.488495 9.005275 39 H 6.557237 8.569821 4.881155 3.491465 7.384880 40 H 5.086867 7.130926 2.510429 5.649562 6.148202 41 H 4.084783 4.315102 4.907275 10.598845 4.391787 42 H 7.009746 5.978397 8.265159 14.817336 6.928593 43 H 6.645933 5.945746 7.426258 14.618491 6.865306 44 H 3.260383 3.971238 4.055450 10.893031 4.124815 45 H 2.520152 4.199225 2.741640 9.135514 3.756948 46 H 5.585003 6.840557 2.961156 9.583732 6.565428 47 H 6.613384 7.834639 3.474056 10.542415 7.680087 48 H 6.031495 6.810632 4.159032 11.274100 6.881870 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320394 1.554312 0.000000 14 C 4.742738 2.545799 1.563026 0.000000 15 C 5.808925 3.914059 2.553125 1.532977 0.000000 16 C 5.410993 2.952649 2.505943 1.501793 2.481197 17 C 7.158672 4.731526 4.782196 3.914761 4.692832 18 C 6.609504 4.329704 4.227932 3.662466 4.346791 19 C 10.259296 8.881899 8.854026 8.890795 9.230508 20 C 7.305623 5.296646 5.227194 4.916819 5.465517 21 C 8.280714 6.320751 6.463685 6.130276 6.765417 22 C 9.149079 7.396802 7.524689 7.324622 7.873632 23 C 9.148665 7.595586 7.557666 7.515908 7.905027 24 C 8.275206 6.769617 6.534979 6.570468 6.833019 25 C 7.311206 5.579229 5.285930 5.210497 5.525376 26 C 3.187469 2.502562 1.520227 2.534742 3.002291 27 C 3.547426 3.557405 2.528984 3.631938 3.689073 28 C 4.179703 4.690368 3.804122 4.784720 4.699747 29 C 4.498679 5.047432 4.346545 5.135819 5.140756 30 C 4.214220 4.366169 3.844327 4.425909 4.669248 31 C 3.565260 3.092211 2.557168 3.118701 3.627271 32 H 3.130226 4.451598 5.157933 6.591206 7.548031 33 H 1.080685 2.849640 3.519107 4.804046 5.818794 34 H 4.338171 2.656877 1.921419 2.480040 3.058317 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077978 5.685134 5.841086 4.953382 5.698561 37 H 8.522991 6.465656 6.754567 6.299406 7.053920 38 H 9.981568 8.251877 8.484862 8.258929 8.859730 39 H 8.529320 7.239207 6.882649 7.046276 7.166834 40 H 6.775749 5.112785 4.579393 4.582281 4.737616 41 H 3.843114 3.799804 2.721870 3.875347 3.838889 42 H 5.323025 6.092464 5.430840 6.189782 6.112506 43 H 4.883195 5.049009 4.694393 5.099565 5.382863 44 H 2.734013 1.090654 2.193162 2.815841 4.229579 45 H 3.311112 1.091195 2.181942 2.750388 4.185518 46 H 5.977916 4.208721 2.770424 2.165803 1.092317 47 H 6.773440 4.712938 3.507813 2.173008 1.093032 48 H 5.769020 4.234071 2.814947 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717117 3.032590 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206153 4.264379 1.429242 2.797591 24 C 5.531705 4.942661 3.759901 2.451800 2.424432 25 C 4.147984 3.760267 2.481771 3.717977 1.402733 26 C 3.850562 6.217656 5.717387 10.207845 6.707902 27 C 4.869646 7.216411 6.519832 10.428452 7.313936 28 C 6.130062 8.517352 7.879110 11.761418 8.698709 29 C 6.577015 8.976596 8.525819 12.817245 9.498399 30 C 5.864119 8.199844 7.934000 12.646729 9.046243 31 C 4.513042 6.827971 6.574227 11.410091 7.713689 32 H 6.742780 7.899973 7.000934 8.754330 7.067391 33 H 5.678766 7.567962 7.152587 11.175928 7.999191 34 H 2.422472 4.141956 3.118423 7.024998 3.714022 35 H 2.120894 4.271362 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824622 2.747232 2.727793 4.584770 2.162842 38 H 6.863010 5.078579 4.648774 2.672090 3.409155 39 H 6.174809 5.882320 4.631282 2.673367 3.409566 40 H 3.765440 4.026241 2.680696 4.594367 2.152491 41 H 4.890556 7.113838 6.241527 9.657880 6.846734 42 H 7.644972 10.048180 9.605933 13.832885 10.571235 43 H 6.508792 8.762131 8.637899 13.545656 9.826042 44 H 3.364412 5.084690 4.956143 9.801097 6.064951 45 H 2.554753 3.868050 3.482123 8.045063 4.412434 46 H 2.756353 4.800017 4.171415 8.521422 5.053217 47 H 2.703746 4.533887 4.422264 9.434102 5.598106 48 H 3.435149 5.727504 5.398277 10.192260 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970272 9.002751 8.953858 7.854215 6.653577 27 C 8.631985 9.526716 9.276602 8.065682 6.996273 28 C 10.018300 10.911265 10.636140 9.404686 8.362111 29 C 10.782694 11.776761 11.628589 10.451167 9.325305 30 C 10.267729 11.364911 11.380584 10.295864 9.077226 31 C 8.911600 10.035217 10.113271 9.079613 7.826255 32 H 7.823578 8.251863 7.974925 7.226875 6.743051 33 H 9.005284 9.959620 10.014566 9.120652 8.074628 34 H 5.036451 5.925848 5.772511 4.664953 3.476263 35 H 6.797588 8.063928 8.384218 7.524792 6.151424 36 H 2.939949 4.261298 5.278581 5.289412 4.289705 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396302 2.145390 1.084699 41 H 8.180977 8.959424 8.577517 7.315489 6.349721 42 H 11.861401 12.843093 12.665594 11.468468 10.366046 43 H 11.001891 12.151934 12.250622 11.211176 9.959037 44 H 7.010660 8.165511 8.485958 7.726737 6.498263 45 H 5.331519 6.429987 6.739189 6.040873 4.859217 46 H 6.417607 7.396500 7.258856 6.092132 4.864816 47 H 6.812380 7.961395 8.093388 7.110769 5.799146 48 H 7.819728 8.912245 8.891416 7.766882 6.490526 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522123 5.430798 6.214736 7.003738 7.075315 33 H 3.018888 3.481497 3.849903 3.845879 3.420906 34 H 3.193005 3.611720 4.998526 5.878554 5.632633 35 H 2.760581 4.046862 5.008002 5.060568 4.100375 36 H 7.271950 8.291981 9.588568 10.018196 9.197051 37 H 8.273282 9.076855 10.449964 11.100046 10.460170 38 H 9.978332 10.545645 11.931065 12.767708 12.311547 39 H 8.080970 8.106273 9.389775 10.528973 10.516363 40 H 5.844056 6.074327 7.418275 8.428327 8.269170 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734427 3.970801 4.900143 4.951896 4.023858 45 H 3.453018 4.466092 5.684567 6.107405 5.411573 46 H 3.330376 3.686402 4.788425 5.494085 5.260584 47 H 4.010214 4.749815 5.681551 6.005097 5.436756 48 H 2.665495 3.207383 3.968304 4.286386 3.889945 31 32 33 34 35 31 C 0.000000 32 H 6.384325 0.000000 33 H 2.973342 4.161866 0.000000 34 H 4.429092 4.954909 4.911303 0.000000 35 H 2.820575 7.100367 4.726620 3.485013 0.000000 36 H 7.826837 8.702825 8.494211 5.181386 5.218364 37 H 9.080489 8.285162 9.183417 5.565439 6.814453 38 H 10.967238 8.999763 10.797616 6.948153 8.936912 39 H 9.378599 7.280255 9.397920 4.963853 8.061426 40 H 7.076236 6.398966 7.495838 2.707330 5.603922 41 H 3.371094 5.068198 4.058566 3.174322 4.530460 42 H 3.392060 7.764051 4.608184 6.933764 6.070009 43 H 2.137565 7.881441 3.954690 6.553470 4.571048 44 H 2.792000 5.162234 2.694254 3.639105 2.571645 45 H 4.094193 4.606675 3.797311 2.549808 3.052566 46 H 4.261727 7.299520 6.146586 2.623861 3.063630 47 H 4.435725 8.523280 6.748369 3.873247 2.518947 48 H 3.082646 7.767285 5.619021 3.724052 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325086 0.000000 38 H 4.727491 2.463476 0.000000 39 H 6.303327 4.963164 4.306347 0.000000 40 H 4.756262 4.301420 4.962364 2.478615 0.000000 41 H 8.189053 8.737249 9.999376 7.254150 5.385799 42 H 11.086352 12.184588 13.838455 11.504215 9.449532 43 H 9.710697 11.110929 13.067737 11.483631 9.191305 44 H 5.971092 7.013231 8.966945 8.252825 6.073537 45 H 4.767270 5.424418 7.242469 6.626182 4.571407 46 H 5.816229 6.863615 8.427881 6.311755 3.970363 47 H 5.433825 7.013309 8.901892 7.516253 5.117662 48 H 6.732674 8.112854 9.909472 8.021037 5.636731 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458527 5.948246 4.503270 0.000000 45 H 4.540855 7.162934 6.064423 1.773673 0.000000 46 H 3.524529 6.458481 6.095845 4.759807 4.397127 47 H 4.917688 6.928883 6.018014 4.917785 4.842363 48 H 3.562230 5.191754 4.590862 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371955075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828045402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000037 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000003204 -0.000002144 2 9 -0.000000585 -0.000001376 -0.000001087 3 9 0.000002355 0.000003065 0.000001431 4 8 0.000000615 0.000000989 -0.000000084 5 7 -0.000001753 0.000000720 0.000000356 6 7 -0.000002330 0.000001939 0.000002260 7 7 -0.000003008 0.000002266 0.000002036 8 7 0.000000162 -0.000000794 -0.000000686 9 7 -0.000000102 0.000001771 0.000001053 10 6 -0.000002738 0.000001898 0.000002144 11 6 -0.000002719 0.000001773 0.000001907 12 6 -0.000001616 -0.000000921 0.000000015 13 6 0.000000149 0.000000052 -0.000000046 14 6 0.000000759 -0.000001581 -0.000000848 15 6 0.000002507 -0.000000976 -0.000001146 16 6 0.000000635 -0.000001773 -0.000001358 17 6 -0.000000527 -0.000002738 -0.000001816 18 6 0.000000073 -0.000001711 -0.000001105 19 6 0.000000195 0.000000938 0.000000940 20 6 -0.000000009 -0.000000884 -0.000000456 21 6 -0.000000875 -0.000001347 -0.000000833 22 6 -0.000000609 -0.000000754 -0.000000298 23 6 -0.000000317 0.000000614 0.000000305 24 6 0.000000715 0.000000924 0.000000368 25 6 0.000000783 0.000000236 0.000000034 26 6 0.000000693 0.000000147 0.000000299 27 6 0.000001470 0.000001504 0.000000539 28 6 0.000001356 0.000001997 0.000001048 29 6 0.000001380 0.000001166 0.000000502 30 6 0.000000746 0.000000004 -0.000000277 31 6 0.000000117 -0.000000301 -0.000000354 32 1 -0.000003112 0.000003178 0.000002824 33 1 -0.000002309 0.000000868 0.000001217 34 1 0.000000389 0.000000518 0.000000297 35 1 0.000000425 -0.000002028 -0.000001369 36 1 -0.000000742 -0.000003518 -0.000002061 37 1 -0.000001486 -0.000002210 -0.000001127 38 1 -0.000001429 -0.000001062 -0.000000362 39 1 0.000001345 0.000001802 0.000000902 40 1 0.000001312 0.000000606 0.000000106 41 1 0.000001605 0.000002066 0.000001039 42 1 0.000001518 0.000001534 0.000000735 43 1 0.000000268 -0.000000587 -0.000000451 44 1 -0.000001825 -0.000000992 -0.000000249 45 1 -0.000001751 -0.000000626 0.000000046 46 1 0.000002836 -0.000000364 -0.000000960 47 1 0.000002871 -0.000001975 -0.000002020 48 1 0.000002783 -0.000000855 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000797 RMS 0.000000137 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 29 DE= 1.73D-11 DEPred=-2.67D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00311 0.00342 0.00451 0.00827 Eigenvalues --- 0.00886 0.01047 0.01392 0.01504 0.01648 Eigenvalues --- 0.01804 0.01892 0.02044 0.02064 0.02124 Eigenvalues --- 0.02135 0.02156 0.02171 0.02178 0.02187 Eigenvalues --- 0.02195 0.02203 0.02211 0.02217 0.02223 Eigenvalues --- 0.02230 0.02244 0.02247 0.02278 0.02428 Eigenvalues --- 0.02481 0.02520 0.02927 0.03318 0.04510 Eigenvalues --- 0.04795 0.04838 0.05165 0.05458 0.05540 Eigenvalues --- 0.05642 0.05965 0.06191 0.06659 0.06836 Eigenvalues --- 0.07576 0.08430 0.08457 0.09464 0.12448 Eigenvalues --- 0.14805 0.15556 0.15723 0.15893 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16026 0.16033 0.16152 0.16715 0.18370 Eigenvalues --- 0.19264 0.19394 0.20778 0.22048 0.22151 Eigenvalues --- 0.22601 0.22953 0.23328 0.23560 0.23920 Eigenvalues --- 0.24206 0.24667 0.24868 0.24969 0.25023 Eigenvalues --- 0.25095 0.25358 0.25843 0.25873 0.26639 Eigenvalues --- 0.27876 0.29210 0.30177 0.30365 0.30746 Eigenvalues --- 0.31417 0.33290 0.34437 0.34463 0.34525 Eigenvalues --- 0.34666 0.34751 0.34897 0.34989 0.35300 Eigenvalues --- 0.35360 0.35388 0.35409 0.35430 0.35465 Eigenvalues --- 0.35753 0.35912 0.35937 0.36493 0.36919 Eigenvalues --- 0.40429 0.41036 0.41799 0.41915 0.42300 Eigenvalues --- 0.42993 0.43796 0.45366 0.45709 0.46274 Eigenvalues --- 0.46420 0.46892 0.46968 0.47109 0.47368 Eigenvalues --- 0.47765 0.47861 0.48987 0.50615 0.52226 Eigenvalues --- 0.52465 0.53769 0.54183 0.55807 0.59352 Eigenvalues --- 0.64079 0.67528 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.53303400D-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= 2.46648228D-03 Quartic linear search produced a step of -0.61910. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.56302 0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 R18 2.93722 0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 -0.00000 0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 0.00000 1.56410 A2 1.85258 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1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 -0.00000 0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 0.00000 1.93911 A28 1.91435 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89390 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.943853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701042 2 9 0 -2.023375 10.794029 2.825019 3 9 0 2.453626 9.489745 0.045720 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151007 5.101073 6 7 0 2.099160 10.864257 5.943964 7 7 0 2.720114 12.465424 4.470022 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815261 4.274207 11.918046 10 6 0 3.051928 11.679429 5.526760 11 6 0 1.474363 12.097746 4.227887 12 6 0 -0.145477 10.401978 5.141274 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387693 8.318531 4.368461 15 6 0 -1.373740 7.096059 3.443591 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201464 7.295583 8.058542 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017583 4.745702 11.214968 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089193 6.422521 10.051705 22 6 0 0.858091 5.860014 10.892431 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254314 5.359011 8.967170 25 6 0 1.297617 5.920765 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329743 2.026556 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382598 10.608162 0.125779 30 6 0 -0.760672 10.930800 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019783 11.711738 6.008380 33 1 0 0.825638 12.483185 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951526 4.121467 36 1 0 -2.739457 7.102564 8.976080 37 1 0 -0.985695 6.857048 10.482777 38 1 0 0.698363 5.840183 11.965564 39 1 0 3.167655 4.944089 8.553200 40 1 0 1.457882 5.943485 7.062757 41 1 0 1.969169 8.714695 2.472973 42 1 0 0.530389 10.966642 -0.887197 43 1 0 -1.543317 11.551549 0.427778 44 1 0 -0.972222 11.058493 4.867398 45 1 0 -0.283422 10.075676 6.173362 46 1 0 -0.493031 6.482796 3.647100 47 1 0 -2.268692 6.487758 3.597699 48 1 0 -1.344307 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869597 5.494341 2.822012 0.000000 6 N 5.903551 5.169918 6.066647 3.049076 1.349048 7 N 7.600618 5.291530 5.338551 4.400523 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341733 9 N 9.345731 12.620653 13.038711 8.928112 10.060436 10 C 7.186176 5.817391 5.932493 3.982869 2.080086 11 C 6.561679 3.987718 5.025051 3.737045 1.345318 12 C 4.052630 3.007531 5.792423 2.422962 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744852 3.805212 5.650131 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523105 4.945675 5.866509 18 C 2.542094 6.307698 8.759633 4.032416 5.282369 19 C 8.185282 11.505858 12.148090 7.894877 9.063116 20 C 3.980492 7.581794 9.431819 4.690864 5.974306 21 C 4.701271 8.664649 10.770029 6.003691 6.946047 22 C 6.075833 9.885873 11.548671 6.882479 7.847689 23 C 6.760518 10.151414 11.123770 6.684768 7.900947 24 C 6.290486 9.250084 9.833359 5.536749 7.061143 25 C 4.973159 7.935797 8.917143 4.407168 6.050369 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845740 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638894 31 C 5.590267 1.356291 4.072519 3.683150 3.632078 32 H 7.976573 6.891715 6.553122 4.702679 3.121997 33 H 6.739754 3.371363 4.819677 4.225090 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209385 10.602738 6.007185 6.785048 37 H 4.427605 8.672823 11.300096 6.506790 7.189661 38 H 6.778052 10.747000 12.589000 7.901565 8.687696 39 H 7.115989 9.694361 9.672126 5.731782 7.401205 40 H 4.910689 7.321567 7.925040 3.572328 5.577191 41 H 6.562664 4.515304 2.593638 2.245984 3.690957 42 H 8.884603 4.509108 2.598153 5.988993 6.016782 43 H 7.363400 2.559503 4.513597 5.765325 5.376941 44 H 4.115165 2.312180 6.119311 3.364116 2.073144 45 H 3.468125 3.841206 6.736671 2.722466 2.044615 46 H 4.222892 4.648064 5.540258 2.598878 5.137939 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645581 3.478847 4.927512 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373322 0.000000 9 N 9.058886 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811653 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270818 4.339002 2.937753 9.936378 4.233196 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157887 10.329810 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975135 7.989159 2.304894 7.760506 7.295626 18 C 5.184263 7.302429 1.376093 6.856753 6.486260 19 C 8.127958 10.255578 6.472094 1.163149 8.968471 20 C 5.548382 7.778873 2.454813 5.389979 6.765625 21 C 6.433619 8.692760 3.724316 4.831485 7.614254 22 C 7.146330 9.399250 4.867690 3.508778 8.213948 23 C 7.079882 9.276812 5.075494 2.592391 8.043687 24 C 6.282641 8.422731 4.238721 3.510132 7.240186 25 C 5.466496 7.634814 2.858026 4.833092 6.560820 26 C 3.970478 4.236543 4.396730 11.259696 4.553496 27 C 4.302739 4.256872 5.161151 11.412798 4.605523 28 C 5.370640 4.787571 6.516201 12.722895 5.422550 29 C 6.071528 5.271229 7.188680 13.818818 6.119112 30 C 5.841234 5.250459 6.664541 13.701313 6.079299 31 C 4.860595 4.753976 5.332190 12.487252 5.347593 32 H 2.100277 2.150284 6.310788 9.501729 1.081547 33 H 3.231305 2.149673 6.098002 12.163904 3.146042 34 H 3.220332 4.959847 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837856 8.880976 3.348658 7.721340 8.147739 37 H 6.795210 9.018876 4.065621 5.637397 8.007488 38 H 7.966380 10.206098 5.828414 3.488495 9.005235 39 H 6.557300 8.569895 4.881160 3.491465 7.384953 40 H 5.086937 7.131001 2.510436 5.649563 6.148278 41 H 4.084764 4.315100 4.907273 10.598839 4.391769 42 H 7.009728 5.978382 8.265160 14.817332 6.928569 43 H 6.645925 5.945734 7.426261 14.618492 6.865293 44 H 3.260385 3.971235 4.055448 10.893033 4.124816 45 H 2.520155 4.199225 2.741641 9.135515 3.756951 46 H 5.585001 6.840565 2.961152 9.583725 6.565429 47 H 6.613384 7.834643 3.474055 10.542413 7.680087 48 H 6.031490 6.810634 4.159029 11.274094 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609501 4.329698 4.227930 3.662465 4.346791 19 C 10.259307 8.881901 8.854027 8.890794 9.230504 20 C 7.305624 5.296642 5.227193 4.916818 5.465516 21 C 8.280686 6.320727 6.463671 6.130271 6.765419 22 C 9.149057 7.396783 7.524677 7.324619 7.873633 23 C 9.148674 7.595586 7.557666 7.515908 7.905024 24 C 8.275245 6.769637 6.534991 6.570471 6.833011 25 C 7.311244 5.579251 5.285945 5.210501 5.525368 26 C 3.187475 2.502561 1.520227 2.534744 3.002295 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214217 4.366170 3.844328 4.425913 4.669254 31 C 3.565261 3.092213 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519118 4.804052 5.818806 34 H 4.338183 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077962 5.685121 5.841081 4.953382 5.698567 37 H 8.522937 6.465613 6.754542 6.299397 7.053925 38 H 9.981529 8.251847 8.484844 8.258923 8.859733 39 H 8.529383 7.239242 6.882671 7.046282 7.166823 40 H 6.775816 5.112828 4.579423 4.582289 4.737602 41 H 3.843123 3.799800 2.721869 3.875350 3.838896 42 H 5.323023 6.092463 5.430839 6.189787 6.112515 43 H 4.883191 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313933 28 C 6.130063 8.517351 7.879108 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199845 7.934000 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410093 7.713690 32 H 6.742782 7.899969 7.000936 8.754349 7.067398 33 H 5.678765 7.567947 7.152583 11.175938 7.999191 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364407 5.084676 4.956136 9.801098 6.064947 45 H 2.554751 3.868037 3.482116 8.045064 4.412430 46 H 2.756352 4.800020 4.171414 8.521416 5.053214 47 H 2.703749 4.533897 4.422269 9.434100 5.598108 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002739 8.953857 7.854226 6.653591 27 C 8.631969 9.526702 9.276599 8.065692 6.996284 28 C 10.018284 10.911250 10.636136 9.404695 8.362122 29 C 10.782680 11.776748 11.628586 10.451177 9.325317 30 C 10.267718 11.364901 11.380584 10.295875 9.077239 31 C 8.911589 10.035207 10.113272 9.079626 7.826269 32 H 7.823554 8.251844 7.974941 7.226926 6.743100 33 H 9.005256 9.959598 10.014573 9.120688 8.074664 34 H 5.036437 5.925837 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577512 7.315498 6.349731 42 H 11.861387 12.843079 12.665591 11.468478 10.366057 43 H 11.001881 12.151926 12.250623 11.211188 9.959050 44 H 7.010636 8.165492 8.485957 7.726755 6.498282 45 H 5.331493 6.429967 6.739189 6.040893 4.859240 46 H 6.417608 7.396500 7.258850 6.092121 4.864805 47 H 6.812391 7.961404 8.093387 7.110757 5.799134 48 H 7.819728 8.912244 8.891411 7.766874 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430776 6.214707 7.003712 7.075297 33 H 3.018904 3.481518 3.849922 3.845893 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273257 9.076829 10.449938 11.100022 10.460148 38 H 9.978313 10.545623 11.931042 12.767687 12.311530 39 H 8.080992 8.106294 9.389795 10.528993 10.516383 40 H 5.844083 6.074354 7.418300 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968315 4.286395 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954913 4.911317 0.000000 35 H 2.820579 7.100367 4.726620 3.485012 0.000000 36 H 7.826837 8.702819 8.494192 5.181381 5.218364 37 H 9.080468 8.285111 9.183363 5.565417 6.814443 38 H 10.967222 8.999724 10.797578 6.948137 8.936906 39 H 9.378620 7.280337 9.397980 4.963875 8.061432 40 H 7.076262 6.399046 7.495901 2.707366 5.603929 41 H 3.371094 5.068174 4.058588 3.174319 4.530463 42 H 3.392060 7.764021 4.608196 6.933762 6.070016 43 H 2.137565 7.881425 3.954692 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549807 3.052568 46 H 4.261731 7.299518 6.146604 2.623858 3.063630 47 H 4.435728 8.523278 6.748378 3.873246 2.518946 48 H 3.082649 7.767278 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737221 9.999352 7.254170 5.385827 42 H 11.086353 12.184564 13.838434 11.504234 9.449556 43 H 9.710699 11.110909 13.067721 11.483652 9.191328 44 H 5.971077 7.013188 8.966915 8.252857 6.073574 45 H 4.767256 5.424372 7.242438 6.626217 4.571451 46 H 5.816234 6.863620 8.427883 6.311740 3.970344 47 H 5.433837 7.013327 8.901906 7.516234 5.117638 48 H 6.732680 8.112856 9.909472 8.021027 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917695 6.928893 6.018019 4.917783 4.842364 48 H 3.562237 5.191765 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372018260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828108644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000011 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3193 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000003235 -0.000002099 2 9 -0.000000561 -0.000001482 -0.000000866 3 9 0.000002275 0.000003062 0.000001491 4 8 0.000000686 0.000000863 0.000000332 5 7 -0.000002180 0.000000650 0.000000988 6 7 -0.000002300 0.000001455 0.000001609 7 7 -0.000002871 0.000002222 0.000002328 8 7 0.000000403 -0.000000928 -0.000000904 9 7 -0.000000006 0.000001674 0.000001146 10 6 -0.000002836 0.000002501 0.000002168 11 6 -0.000002401 0.000001424 0.000001473 12 6 -0.000001500 -0.000000405 0.000000129 13 6 0.000000135 -0.000000118 -0.000000049 14 6 0.000000812 -0.000001325 -0.000000972 15 6 0.000002448 -0.000001078 -0.000001297 16 6 0.000000390 -0.000001706 -0.000001242 17 6 -0.000000522 -0.000002808 -0.000001746 18 6 -0.000000063 -0.000001579 -0.000000989 19 6 -0.000000261 0.000001276 0.000000547 20 6 -0.000000033 -0.000000892 -0.000000582 21 6 -0.000000820 -0.000001402 -0.000000567 22 6 -0.000000644 -0.000000806 -0.000000337 23 6 0.000000029 0.000000410 0.000000382 24 6 0.000000736 0.000000934 0.000000654 25 6 0.000000855 0.000000228 -0.000000015 26 6 0.000000618 0.000000296 0.000000168 27 6 0.000001373 0.000001504 0.000000599 28 6 0.000001589 0.000001972 0.000000807 29 6 0.000001307 0.000001155 0.000000546 30 6 0.000000646 0.000000024 -0.000000212 31 6 0.000000260 -0.000000347 -0.000000406 32 1 -0.000003188 0.000003133 0.000002841 33 1 -0.000002369 0.000000876 0.000001130 34 1 0.000000552 0.000000497 0.000000194 35 1 0.000000421 -0.000002007 -0.000001423 36 1 -0.000000806 -0.000003499 -0.000002095 37 1 -0.000001498 -0.000002245 -0.000001146 38 1 -0.000001465 -0.000001073 -0.000000413 39 1 0.000001320 0.000001867 0.000000874 40 1 0.000001335 0.000000660 0.000000073 41 1 0.000001592 0.000002085 0.000001025 42 1 0.000001551 0.000001538 0.000000677 43 1 0.000000268 -0.000000582 -0.000000433 44 1 -0.000001891 -0.000001025 -0.000000216 45 1 -0.000001788 -0.000000691 -0.000000019 46 1 0.000002874 -0.000000344 -0.000000933 47 1 0.000002909 -0.000001904 -0.000001977 48 1 0.000002789 -0.000000827 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001452 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 0.000000040 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 30 DE= -3.50D-11 DEPred=-3.94D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00302 0.00329 0.00420 0.00835 Eigenvalues --- 0.00894 0.01058 0.01388 0.01505 0.01648 Eigenvalues --- 0.01804 0.01893 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02157 0.02171 0.02176 0.02186 Eigenvalues --- 0.02195 0.02203 0.02210 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02248 0.02280 0.02429 Eigenvalues --- 0.02482 0.02522 0.02916 0.03291 0.04514 Eigenvalues --- 0.04790 0.04824 0.05162 0.05459 0.05543 Eigenvalues --- 0.05643 0.05964 0.06200 0.06663 0.06846 Eigenvalues --- 0.07665 0.08425 0.08454 0.09454 0.12478 Eigenvalues --- 0.14971 0.15588 0.15735 0.15897 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16024 0.16032 0.16153 0.16756 0.18394 Eigenvalues --- 0.19261 0.19400 0.20643 0.22049 0.22157 Eigenvalues --- 0.22589 0.22958 0.23335 0.23561 0.23927 Eigenvalues --- 0.24230 0.24669 0.24868 0.24972 0.25023 Eigenvalues --- 0.25094 0.25362 0.25842 0.25874 0.26711 Eigenvalues --- 0.27890 0.29199 0.30172 0.30360 0.30704 Eigenvalues --- 0.31370 0.33292 0.34434 0.34465 0.34526 Eigenvalues --- 0.34663 0.34765 0.34890 0.34982 0.35304 Eigenvalues --- 0.35360 0.35389 0.35413 0.35434 0.35468 Eigenvalues --- 0.35749 0.35916 0.35940 0.36495 0.36920 Eigenvalues --- 0.40320 0.40973 0.41862 0.42068 0.42311 Eigenvalues --- 0.43030 0.43781 0.45366 0.45637 0.46315 Eigenvalues --- 0.46456 0.46890 0.46967 0.47111 0.47377 Eigenvalues --- 0.47770 0.47869 0.49006 0.50663 0.52292 Eigenvalues --- 0.52416 0.53743 0.54212 0.55811 0.59347 Eigenvalues --- 0.64173 0.67563 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.27028603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57810150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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0.00000 0.00000 -0.03652 D49 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D50 2.03873 -0.00000 0.00000 0.00000 0.00000 2.03873 D51 -1.06274 -0.00000 0.00000 -0.00000 -0.00000 -1.06274 D52 -2.14295 0.00000 0.00000 0.00000 0.00000 -2.14295 D53 1.03877 0.00000 0.00000 0.00000 0.00000 1.03877 D54 1.00471 0.00000 0.00000 0.00000 0.00000 1.00471 D55 3.10175 0.00000 0.00000 0.00000 0.00000 3.10175 D56 -1.08609 0.00000 0.00000 0.00000 0.00000 -1.08609 D57 -1.11471 -0.00000 0.00000 -0.00000 -0.00000 -1.11471 D58 0.98233 -0.00000 0.00000 -0.00000 -0.00000 0.98233 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.09075 0.00000 0.00000 -0.00000 -0.00000 3.09075 D61 -1.09539 0.00000 0.00000 -0.00000 -0.00000 -1.09539 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33838 0.00000 0.00000 0.00000 0.00000 2.33838 D64 -0.80419 0.00000 0.00000 0.00000 0.00000 -0.80419 D65 -1.81057 0.00000 0.00000 0.00000 0.00000 -1.81057 D66 1.33004 0.00000 0.00000 0.00000 0.00000 1.33004 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0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.602097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701043 2 9 0 -2.023373 10.794032 2.825020 3 9 0 2.453625 9.489740 0.045720 4 8 0 1.048728 8.394752 4.496552 5 7 0 1.085634 11.151010 5.101070 6 7 0 2.099168 10.864259 5.943954 7 7 0 2.720111 12.465430 4.470013 8 7 0 -0.528353 7.361666 6.474603 9 7 0 3.815258 4.274204 11.918048 10 6 0 3.051932 11.679433 5.526746 11 6 0 1.474359 12.097752 4.227884 12 6 0 -0.145474 10.401978 5.141276 13 6 0 -0.085826 9.166866 4.199562 14 6 0 -1.387692 8.318532 4.368463 15 6 0 -1.373740 7.096060 3.443592 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201465 7.295581 8.058543 18 6 0 -0.887477 7.036879 7.762693 19 6 0 3.017581 4.745699 11.214969 20 6 0 0.113072 6.454864 8.663757 21 6 0 -0.089199 6.422511 10.051706 22 6 0 0.858085 5.860004 10.892432 23 6 0 2.036348 5.324094 10.351619 24 6 0 2.254316 5.359018 8.967173 25 6 0 1.297620 5.920771 8.135312 26 6 0 0.057074 9.646512 2.764079 27 6 0 1.197638 9.329741 2.026557 28 6 0 1.341932 9.809625 0.732617 29 6 0 0.382599 10.608160 0.125779 30 6 0 -0.760671 10.930800 0.851132 31 6 0 -0.902508 10.449404 2.143536 32 1 0 4.019789 11.711742 6.008360 33 1 0 0.825628 12.483192 3.454279 34 1 0 0.860966 7.951813 5.348073 35 1 0 -2.244080 8.951527 4.121469 36 1 0 -2.739459 7.102562 8.976080 37 1 0 -0.985704 6.857033 10.482778 38 1 0 0.698353 5.840167 11.965564 39 1 0 3.167661 4.944102 8.553203 40 1 0 1.457889 5.943498 7.062760 41 1 0 1.969168 8.714692 2.472974 42 1 0 0.530390 10.966639 -0.887197 43 1 0 -1.543315 11.551550 0.427779 44 1 0 -0.972221 11.058492 4.867404 45 1 0 -0.283414 10.075675 6.173364 46 1 0 -0.493031 6.482797 3.647101 47 1 0 -2.268693 6.487759 3.597701 48 1 0 -1.344308 7.409098 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410565 3.869594 5.494340 2.822013 0.000000 6 N 5.903560 5.169915 6.066638 3.049075 1.349048 7 N 7.600622 5.291522 5.338549 4.400527 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341737 9 N 9.345731 12.620655 13.038712 8.928113 10.060442 10 C 7.186184 5.817386 5.932484 3.982871 2.080086 11 C 6.561680 3.987711 5.025055 3.737051 1.345318 12 C 4.052632 3.007533 5.792424 2.422961 1.441628 13 C 4.016805 2.879431 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900300 2.440975 3.831056 15 C 3.744851 3.805214 5.650129 2.943412 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245060 17 C 1.715362 6.297669 9.523105 4.945676 5.866515 18 C 2.542094 6.307700 8.759632 4.032418 5.282374 19 C 8.185282 11.505859 12.148090 7.894878 9.063122 20 C 3.980493 7.581796 9.431819 4.690865 5.974312 21 C 4.701271 8.664653 10.770032 6.003695 6.946058 22 C 6.075833 9.885877 11.548674 6.882483 7.847700 23 C 6.760518 10.151416 11.123771 6.684770 7.900953 24 C 6.290487 9.250084 9.833357 5.536748 7.061143 25 C 4.973159 7.935797 8.917140 4.407166 6.050368 26 C 5.253352 2.376715 3.627328 2.356213 2.963608 27 C 6.423285 3.627203 2.350918 2.645232 3.575219 28 C 7.601750 4.083195 1.345368 4.031753 4.576940 29 C 7.845740 3.620655 2.355084 4.944346 5.053955 30 C 6.922781 2.347202 3.613452 4.795263 4.638891 31 C 5.590268 1.356292 4.072519 3.683151 3.632075 32 H 7.976582 6.891709 6.553109 4.702679 3.121996 33 H 6.739752 3.371355 4.819688 4.225097 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216574 35 H 2.857147 2.263695 6.242582 3.360546 4.109056 36 H 2.451843 7.209388 10.602738 6.007187 6.785055 37 H 4.427605 8.672830 11.300102 6.506796 7.189677 38 H 6.778052 10.747005 12.589005 7.901570 8.687711 39 H 7.115990 9.694359 9.672122 5.731779 7.401200 40 H 4.910690 7.321564 7.925034 3.572322 5.577184 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509107 2.598153 5.988992 6.016779 43 H 7.363401 2.559503 4.513596 5.765325 5.376938 44 H 4.115162 2.312184 6.119316 3.364116 2.073144 45 H 3.468131 3.841211 6.736670 2.722463 2.044615 46 H 4.222891 4.648066 5.540256 2.598877 5.137939 47 H 3.519445 4.381918 6.627876 3.930628 5.937805 48 H 4.645581 3.478848 4.927510 3.332808 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373328 0.000000 9 N 9.058895 11.125140 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811668 0.000000 11 C 2.203812 1.321254 5.611516 11.217233 2.085850 12 C 2.428253 3.594440 3.341834 9.957994 3.464662 13 C 3.270817 4.339003 2.937753 9.936379 4.233195 14 C 4.595769 5.837903 2.467769 10.021153 5.687490 15 C 5.701949 6.829589 3.157887 10.329810 6.703239 16 C 4.697470 6.389791 1.303871 8.880534 5.955007 17 C 5.975147 7.989167 2.304894 7.760506 7.295638 18 C 5.184273 7.302437 1.376094 6.856753 6.486271 19 C 8.127967 10.255592 6.472094 1.163149 8.968485 20 C 5.548393 7.778884 2.454814 5.389979 6.765638 21 C 6.433638 8.692778 3.724317 4.831484 7.614276 22 C 7.146348 9.399269 4.867690 3.508778 8.213970 23 C 7.079892 9.276826 5.075494 2.592391 8.043702 24 C 6.282643 8.422737 4.238721 3.510131 7.240192 25 C 5.466498 7.634819 2.858025 4.833092 6.560825 26 C 3.970473 4.236540 4.396730 11.259697 4.553490 27 C 4.302732 4.256870 5.161151 11.412799 4.605517 28 C 5.370632 4.787567 6.516201 12.722896 5.422541 29 C 6.071520 5.271221 7.188680 13.818818 6.119102 30 C 5.841228 5.250450 6.664542 13.701314 6.079289 31 C 4.860590 4.753968 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310796 9.501748 1.081547 33 H 3.231305 2.149673 6.098004 12.163912 3.146041 34 H 3.220335 4.959853 1.883495 8.088091 4.327518 35 H 5.083680 6.091977 3.317924 10.926096 6.120786 36 H 6.837869 8.880985 3.348658 7.721340 8.147752 37 H 6.795234 9.018898 4.065623 5.637396 8.007515 38 H 7.966402 10.206121 5.828415 3.488494 9.005262 39 H 6.557295 8.569896 4.881159 3.491464 7.384953 40 H 5.086929 7.130998 2.510435 5.649562 6.148273 41 H 4.084757 4.315102 4.907273 10.598840 4.391764 42 H 7.009720 5.978373 8.265160 14.817332 6.928558 43 H 6.645919 5.945723 7.426262 14.618493 6.865283 44 H 3.260386 3.971235 4.055445 10.893029 4.124816 45 H 2.520156 4.199225 2.741640 9.135511 3.756952 46 H 5.585001 6.840567 2.961152 9.583725 6.565429 47 H 6.613384 7.834643 3.474055 10.542412 7.680087 48 H 6.031487 6.810632 4.159029 11.274094 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410995 2.952646 2.505942 1.501793 2.481197 17 C 7.158664 4.731517 4.782193 3.914760 4.692836 18 C 6.609506 4.329698 4.227930 3.662465 4.346791 19 C 10.259316 8.881900 8.854027 8.890794 9.230503 20 C 7.305631 5.296643 5.227194 4.916818 5.465515 21 C 8.280699 6.320732 6.463675 6.130272 6.765418 22 C 9.149070 7.396787 7.524681 7.324619 7.873632 23 C 9.148683 7.595586 7.557667 7.515908 7.905024 24 C 8.275248 6.769633 6.534990 6.570471 6.833012 25 C 7.311246 5.579246 5.285943 5.210500 5.525369 26 C 3.187475 2.502562 1.520227 2.534744 3.002294 27 C 3.547436 3.557402 2.528983 3.631941 3.689079 28 C 4.179707 4.690365 3.804121 4.784724 4.699755 29 C 4.498676 5.047432 4.346545 5.135824 5.140764 30 C 4.214213 4.366172 3.844328 4.425914 4.669254 31 C 3.565256 3.092215 2.557169 3.118705 3.627275 32 H 3.130226 4.451599 5.157928 6.591206 7.548027 33 H 1.080685 2.849640 3.519121 4.804051 5.818808 34 H 4.338189 2.656877 1.921419 2.480037 3.058312 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077967 5.685124 5.841083 4.953382 5.698565 37 H 8.522954 6.465622 6.754548 6.299399 7.053923 38 H 9.981545 8.251853 8.484849 8.258924 8.859731 39 H 8.529383 7.239235 6.882668 7.046281 7.166824 40 H 6.775812 5.112819 4.579417 4.582287 4.737604 41 H 3.843129 3.799800 2.721869 3.875349 3.838894 42 H 5.323021 6.092464 5.430840 6.189787 6.112514 43 H 4.883185 5.049013 4.694394 5.099570 5.382869 44 H 2.734008 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181942 2.750391 4.185519 46 H 5.977930 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717976 1.402734 26 C 3.850562 6.217654 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976598 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934002 12.646730 9.046244 31 C 4.513045 6.827972 6.574229 11.410094 7.713691 32 H 6.742788 7.899983 7.000949 8.754368 7.067414 33 H 5.678765 7.567948 7.152586 11.175946 7.999196 34 H 2.422470 4.141953 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611424 2.941767 37 H 4.824618 2.747237 2.727792 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672090 3.409155 39 H 6.174812 5.882317 4.631281 2.673366 3.409566 40 H 3.765443 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846730 42 H 7.644975 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545658 9.826045 44 H 3.364403 5.084674 4.956133 9.801094 6.064944 45 H 2.554753 3.868041 3.482117 8.045060 4.412429 46 H 2.756352 4.800019 4.171414 8.521416 5.053214 47 H 2.703748 4.533895 4.422268 9.434100 5.598107 48 H 3.435149 5.727508 5.398276 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970262 9.002743 8.953858 7.854225 6.653589 27 C 8.631973 9.526705 9.276600 8.065690 6.996282 28 C 10.018288 10.911253 10.636136 9.404693 8.362119 29 C 10.782684 11.776752 11.628587 10.451175 9.325315 30 C 10.267722 11.364904 11.380585 10.295874 9.077237 31 C 8.911593 10.035211 10.113274 9.079625 7.826267 32 H 7.823579 8.251871 7.974960 7.226934 6.743106 33 H 9.005265 9.959608 10.014580 9.120691 8.074665 34 H 5.036441 5.925841 5.772513 4.664964 3.476277 35 H 6.797584 8.063925 8.384218 7.524795 6.151428 36 H 2.939952 4.261300 5.278578 5.289406 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959410 8.577512 7.315496 6.349728 42 H 11.861391 12.843082 12.665592 11.468476 10.366055 43 H 11.001885 12.151929 12.250624 11.211187 9.959049 44 H 7.010637 8.165492 8.485954 7.726749 6.498275 45 H 5.331497 6.429969 6.739186 6.040886 4.859232 46 H 6.417607 7.396499 7.258850 6.092122 4.864806 47 H 6.812388 7.961401 8.093386 7.110759 5.799136 48 H 7.819728 8.912244 8.891411 7.766875 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430767 6.214694 7.003699 7.075286 33 H 3.018908 3.481527 3.849931 3.845897 3.420912 34 H 3.193003 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291980 9.588567 10.018198 9.197053 37 H 8.273263 9.076835 10.449943 11.100028 10.460154 38 H 9.978318 10.545628 11.931047 12.767692 12.311535 39 H 8.080988 8.106290 9.389791 10.528989 10.516380 40 H 5.844078 6.074349 7.418294 8.428346 8.269190 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734431 3.970803 4.900146 4.951902 4.023866 45 H 3.453019 4.466088 5.684563 6.107405 5.411577 46 H 3.330381 3.686410 4.788434 5.494093 5.260590 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665498 3.207389 3.968313 4.286394 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954918 4.911324 0.000000 35 H 2.820580 7.100367 4.726617 3.485011 0.000000 36 H 7.826838 8.702835 8.494193 5.181383 5.218364 37 H 9.080474 8.285142 9.183375 5.565422 6.814446 38 H 10.967227 8.999757 10.797590 6.948142 8.936907 39 H 9.378617 7.280337 9.397980 4.963872 8.061431 40 H 7.076258 6.399042 7.495898 2.707360 5.603928 41 H 3.371094 5.068166 4.058600 3.174317 4.530463 42 H 3.392060 7.764006 4.608201 6.933762 6.070016 43 H 2.137565 7.881413 3.954687 6.553470 4.571054 44 H 2.792007 5.162236 2.694244 3.639103 2.571643 45 H 4.094199 4.606680 3.797306 2.549805 3.052572 46 H 4.261731 7.299518 6.146607 2.623856 3.063630 47 H 4.435728 8.523279 6.748378 3.873244 2.518946 48 H 3.082650 7.767274 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303320 4.963164 4.306347 0.000000 40 H 4.756254 4.301420 4.962364 2.478616 0.000000 41 H 8.189049 8.737226 9.999357 7.254166 5.385820 42 H 11.086354 12.184569 13.838439 11.504230 9.449551 43 H 9.710701 11.110915 13.067726 11.483649 9.191324 44 H 5.971075 7.013192 8.966918 8.252848 6.073564 45 H 4.767261 5.424382 7.242443 6.626205 4.571438 46 H 5.816232 6.863618 8.427882 6.311742 3.970347 47 H 5.433835 7.013323 8.901902 7.516237 5.117642 48 H 6.732679 8.112855 9.909472 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458527 5.948253 4.503280 0.000000 45 H 4.540847 7.162934 6.064430 1.773673 0.000000 46 H 3.524537 6.458490 6.095851 4.759805 4.397126 47 H 4.917693 6.928891 6.018019 4.917782 4.842366 48 H 3.562235 5.191764 4.590868 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370090471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826180907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000006 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2091 282. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003212 -0.000002070 2 9 -0.000000378 -0.000001559 -0.000000900 3 9 0.000002371 0.000003049 0.000001425 4 8 0.000000683 0.000000751 0.000000443 5 7 -0.000002048 0.000000824 0.000000987 6 7 -0.000002399 0.000001494 0.000001521 7 7 -0.000003002 0.000002432 0.000002218 8 7 0.000000474 -0.000001030 -0.000000560 9 7 -0.000000036 0.000001704 0.000001105 10 6 -0.000002810 0.000002254 0.000002354 11 6 -0.000002507 0.000001202 0.000001407 12 6 -0.000001479 -0.000000346 0.000000123 13 6 0.000000206 -0.000000057 -0.000000159 14 6 0.000000825 -0.000001233 -0.000001142 15 6 0.000002452 -0.000001092 -0.000001322 16 6 0.000000405 -0.000001770 -0.000001213 17 6 -0.000000347 -0.000002808 -0.000001775 18 6 0.000000024 -0.000001612 -0.000001117 19 6 0.000000275 0.000000944 0.000001040 20 6 -0.000000068 -0.000000880 -0.000000585 21 6 -0.000000887 -0.000001323 -0.000000860 22 6 -0.000001045 -0.000000593 -0.000000184 23 6 -0.000000105 0.000000492 0.000000232 24 6 0.000000752 0.000000950 0.000000167 25 6 0.000000603 0.000000338 -0.000000007 26 6 0.000000528 0.000000393 0.000000001 27 6 0.000001237 0.000001522 0.000000755 28 6 0.000001696 0.000001854 0.000000933 29 6 0.000001241 0.000001244 0.000000432 30 6 0.000000504 0.000000023 -0.000000043 31 6 0.000000249 -0.000000426 -0.000000220 32 1 -0.000003108 0.000003168 0.000002880 33 1 -0.000002305 0.000000858 0.000001167 34 1 0.000000599 0.000000513 0.000000179 35 1 0.000000396 -0.000001968 -0.000001429 36 1 -0.000000792 -0.000003473 -0.000002134 37 1 -0.000001430 -0.000002266 -0.000001137 38 1 -0.000001417 -0.000001091 -0.000000304 39 1 0.000001406 0.000001806 0.000000897 40 1 0.000001347 0.000000629 0.000000145 41 1 0.000001579 0.000002111 0.000000984 42 1 0.000001573 0.000001562 0.000000607 43 1 0.000000271 -0.000000571 -0.000000456 44 1 -0.000001898 -0.000001027 -0.000000261 45 1 -0.000001826 -0.000000708 -0.000000027 46 1 0.000002877 -0.000000341 -0.000000925 47 1 0.000002885 -0.000001912 -0.000001965 48 1 0.000002787 -0.000000822 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003473 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000054 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 31 DE= -1.36D-12 DEPred=-1.60D-12 R= 8.52D-01 Trust test= 8.52D-01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00313 0.00338 0.00445 0.00834 Eigenvalues --- 0.00891 0.01050 0.01392 0.01501 0.01647 Eigenvalues --- 0.01804 0.01892 0.02044 0.02064 0.02124 Eigenvalues --- 0.02136 0.02157 0.02171 0.02177 0.02186 Eigenvalues --- 0.02195 0.02203 0.02210 0.02217 0.02223 Eigenvalues --- 0.02229 0.02243 0.02248 0.02279 0.02426 Eigenvalues --- 0.02481 0.02520 0.02918 0.03297 0.04504 Eigenvalues --- 0.04796 0.04835 0.05160 0.05457 0.05544 Eigenvalues --- 0.05643 0.05965 0.06235 0.06664 0.06835 Eigenvalues --- 0.07586 0.08426 0.08453 0.09443 0.12477 Eigenvalues --- 0.14909 0.15563 0.15732 0.15894 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16022 0.16032 0.16155 0.16739 0.18400 Eigenvalues --- 0.19270 0.19397 0.20769 0.22048 0.22135 Eigenvalues --- 0.22599 0.22957 0.23326 0.23562 0.23926 Eigenvalues --- 0.24221 0.24675 0.24872 0.24971 0.25022 Eigenvalues --- 0.25093 0.25350 0.25841 0.25875 0.26682 Eigenvalues --- 0.27798 0.29220 0.30183 0.30388 0.30698 Eigenvalues --- 0.31257 0.33290 0.34429 0.34467 0.34529 Eigenvalues --- 0.34660 0.34760 0.34886 0.34973 0.35299 Eigenvalues --- 0.35360 0.35388 0.35408 0.35429 0.35467 Eigenvalues --- 0.35747 0.35915 0.35942 0.36478 0.36918 Eigenvalues --- 0.40417 0.41053 0.41857 0.42116 0.42302 Eigenvalues --- 0.42992 0.43661 0.45364 0.45630 0.46245 Eigenvalues --- 0.46425 0.46898 0.46985 0.47106 0.47376 Eigenvalues --- 0.47767 0.47862 0.49018 0.50686 0.52242 Eigenvalues --- 0.52426 0.53736 0.54203 0.55807 0.59348 Eigenvalues --- 0.64107 0.67537 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.84099680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56039021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 -0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89278 0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 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-0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 0.00000 0.00000 -1.56357 D15 2.57987 -0.00000 0.00000 0.00000 0.00000 2.57988 D16 0.53034 -0.00000 0.00000 0.00000 0.00000 0.53034 D17 1.46813 -0.00000 0.00000 0.00000 0.00000 1.46813 D18 -0.67161 0.00000 0.00000 0.00000 0.00000 -0.67161 D19 -2.72115 0.00000 0.00000 0.00000 0.00000 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D30 0.93288 0.00000 0.00000 -0.00000 -0.00000 0.93288 D31 3.05602 0.00000 0.00000 -0.00000 -0.00000 3.05602 D32 -1.11409 -0.00000 0.00000 -0.00000 -0.00000 -1.11409 D33 3.05555 0.00000 0.00000 -0.00000 -0.00000 3.05555 D34 -1.10450 0.00000 0.00000 -0.00000 -0.00000 -1.10450 D35 1.00858 -0.00000 0.00000 -0.00000 -0.00000 1.00858 D36 -1.12918 -0.00000 0.00000 -0.00000 -0.00000 -1.12918 D37 0.99396 -0.00000 0.00000 -0.00000 -0.00000 0.99396 D38 3.10704 -0.00000 0.00000 -0.00000 -0.00000 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03631 D40 1.08312 -0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D42 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D43 -1.03239 -0.00000 0.00000 -0.00000 -0.00000 -1.03239 D44 1.03353 -0.00000 0.00000 -0.00000 -0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 0.00000 0.00000 0.00000 0.00000 -1.06236 D48 -0.03652 -0.00000 0.00000 -0.00000 -0.00000 -0.03652 D49 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D50 2.03873 0.00000 0.00000 -0.00000 -0.00000 2.03873 D51 -1.06274 0.00000 0.00000 0.00000 0.00000 -1.06274 D52 -2.14295 -0.00000 0.00000 -0.00000 -0.00000 -2.14295 D53 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03877 D54 1.00471 -0.00000 0.00000 0.00000 0.00000 1.00471 D55 3.10175 -0.00000 0.00000 0.00000 0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 0.00000 0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 0.00000 0.00000 -1.11471 D58 0.98233 0.00000 0.00000 0.00000 0.00000 0.98234 D59 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.09075 -0.00000 0.00000 0.00000 0.00000 3.09075 D61 -1.09539 -0.00000 0.00000 0.00000 0.00000 -1.09539 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99996 D63 2.33838 -0.00000 0.00000 -0.00001 -0.00001 2.33838 D64 -0.80419 -0.00000 0.00000 -0.00000 -0.00000 -0.80419 D65 -1.81057 -0.00000 0.00000 -0.00001 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0.00792 D84 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000015 0.000004 NO Predicted change in Energy=-5.325476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701041 2 9 0 -2.023376 10.794024 2.825018 3 9 0 2.453631 9.489753 0.045724 4 8 0 1.048729 8.394751 4.496551 5 7 0 1.085629 11.151008 5.101073 6 7 0 2.099159 10.864257 5.943961 7 7 0 2.720105 12.465432 4.470025 8 7 0 -0.528352 7.361661 6.474600 9 7 0 3.815259 4.274202 11.918045 10 6 0 3.051924 11.679434 5.526759 11 6 0 1.474355 12.097752 4.227891 12 6 0 -0.145478 10.401975 5.141274 13 6 0 -0.085827 9.166864 4.199560 14 6 0 -1.387692 8.318527 4.368459 15 6 0 -1.373737 7.096056 3.443589 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017581 4.745698 11.214967 20 6 0 0.113074 6.454864 8.663755 21 6 0 -0.089185 6.422537 10.051706 22 6 0 0.858099 5.860029 10.892432 23 6 0 2.036348 5.324094 10.351617 24 6 0 2.254305 5.358992 8.967167 25 6 0 1.297609 5.920747 8.135307 26 6 0 0.057075 9.646511 2.764078 27 6 0 1.197640 9.329746 2.026558 28 6 0 1.341936 9.809633 0.732619 29 6 0 0.382600 10.608166 0.125781 30 6 0 -0.760671 10.930800 0.851132 31 6 0 -0.902509 10.449401 2.143535 32 1 0 4.019779 11.711744 6.008377 33 1 0 0.825627 12.483192 3.454284 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951522 4.121465 36 1 0 -2.739454 7.102569 8.976081 37 1 0 -0.985679 6.857080 10.482779 38 1 0 0.698377 5.840212 11.965566 39 1 0 3.167639 4.944055 8.553196 40 1 0 1.457868 5.943455 7.062753 41 1 0 1.969173 8.714699 2.472975 42 1 0 0.530392 10.966647 -0.887195 43 1 0 -1.543317 11.551548 0.427779 44 1 0 -0.972224 11.058489 4.867397 45 1 0 -0.283424 10.075673 6.173362 46 1 0 -0.493027 6.482793 3.647099 47 1 0 -2.268689 6.487754 3.597696 48 1 0 -1.344303 7.409094 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241268 4.794022 0.000000 5 N 5.410557 3.869596 5.494338 2.822013 0.000000 6 N 5.903549 5.169916 6.066639 3.049075 1.349048 7 N 7.600614 5.291528 5.338550 4.400528 2.190307 8 N 2.553942 5.228351 7.399422 2.732606 4.341734 9 N 9.345731 12.620653 13.038712 8.928112 10.060439 10 C 7.186173 5.817389 5.932487 3.982871 2.080086 11 C 6.561673 3.987716 5.025053 3.737051 1.345318 12 C 4.052625 3.007531 5.792421 2.422962 1.441628 13 C 4.016802 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985697 5.900302 2.440975 3.831055 15 C 3.744855 3.805211 5.650135 2.943413 5.023781 16 C 1.736077 4.198232 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307695 8.759633 4.032415 5.282367 19 C 8.185282 11.505857 12.148090 7.894877 9.063120 20 C 3.980492 7.581792 9.431819 4.690863 5.974305 21 C 4.701271 8.664642 10.770024 6.003684 6.946034 22 C 6.075833 9.885867 11.548667 6.882474 7.847679 23 C 6.760517 10.151413 11.123771 6.684768 7.900950 24 C 6.290485 9.250088 9.833365 5.536755 7.061157 25 C 4.973158 7.935801 8.917150 4.407174 6.050384 26 C 5.253350 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645233 3.575219 28 C 7.601750 4.083195 1.345368 4.031754 4.576939 29 C 7.845738 3.620655 2.355084 4.944346 5.053955 30 C 6.922778 2.347202 3.613452 4.795263 4.638892 31 C 5.590265 1.356292 4.072519 3.683150 3.632076 32 H 7.976571 6.891713 6.553113 4.702680 3.121997 33 H 6.739747 3.371362 4.819684 4.225097 2.134065 34 H 4.087421 4.771102 5.746020 0.978028 3.216572 35 H 2.857147 2.263692 6.242583 3.360547 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785043 37 H 4.427606 8.672811 11.300086 6.506779 7.189638 38 H 6.778053 10.746991 12.588992 7.901557 8.687680 39 H 7.115988 9.694369 9.672138 5.731793 7.401228 40 H 4.910687 7.321576 7.925054 3.572344 5.577218 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884602 4.509108 2.598153 5.988993 6.016779 43 H 7.363398 2.559503 4.513597 5.765325 5.376939 44 H 4.115159 2.312179 6.119310 3.364116 2.073144 45 H 3.468120 3.841206 6.736670 2.722466 2.044616 46 H 4.222894 4.648064 5.540263 2.598878 5.137940 47 H 3.519451 4.381914 6.627882 3.930628 5.937805 48 H 4.645584 3.478847 4.927515 3.332808 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373325 0.000000 9 N 9.058891 11.125134 7.617773 0.000000 10 C 1.321489 1.358154 5.688580 9.811661 0.000000 11 C 2.203812 1.321254 5.611515 11.217230 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339005 2.937752 9.936379 4.233196 14 C 4.595767 5.837905 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157886 10.329808 6.703240 16 C 4.697466 6.389789 1.303871 8.880534 5.955004 17 C 5.975133 7.989155 2.304894 7.760506 7.295624 18 C 5.184263 7.302429 1.376093 6.856753 6.486260 19 C 8.127962 10.255585 6.472094 1.163149 8.968478 20 C 5.548383 7.778875 2.454813 5.389979 6.765627 21 C 6.433607 8.692747 3.724314 4.831485 7.614242 22 C 7.146320 9.399241 4.867688 3.508779 8.213939 23 C 7.079886 9.276818 5.075494 2.592391 8.043693 24 C 6.282658 8.422752 4.238722 3.510132 7.240207 25 C 5.466514 7.634835 2.858027 4.833092 6.560841 26 C 3.970475 4.236544 4.396729 11.259696 4.553493 27 C 4.302733 4.256873 5.161151 11.412798 4.605519 28 C 5.370633 4.787570 6.516201 12.722896 5.422544 29 C 6.071522 5.271226 7.188680 13.818818 6.119106 30 C 5.841230 5.250456 6.664541 13.701314 6.079294 31 C 4.860592 4.753974 5.332190 12.487252 5.347590 32 H 2.100277 2.150284 6.310791 9.501739 1.081547 33 H 3.231305 2.149673 6.098004 12.163909 3.146042 34 H 3.220332 4.959852 1.883494 8.088089 4.327515 35 H 5.083678 6.091978 3.317924 10.926096 6.120786 36 H 6.837853 8.880970 3.348658 7.721339 8.147735 37 H 6.795187 9.018850 4.065618 5.637398 8.007464 38 H 7.966364 10.206080 5.828412 3.488495 9.005218 39 H 6.557328 8.569929 4.881161 3.491465 7.384988 40 H 5.086969 7.131036 2.510439 5.649563 6.148313 41 H 4.084757 4.315103 4.907274 10.598839 4.391765 42 H 7.009722 5.978378 8.265160 14.817332 6.928563 43 H 6.645921 5.945731 7.426260 14.618492 6.865289 44 H 3.260386 3.971233 4.055448 10.893033 4.124815 45 H 2.520157 4.199225 2.741641 9.135516 3.756952 46 H 5.585001 6.840570 2.961151 9.583723 6.565431 47 H 6.613384 7.834645 3.474055 10.542412 7.680088 48 H 6.031488 6.810636 4.159028 11.274092 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609500 4.329695 4.227928 3.662465 4.346792 19 C 10.259312 8.881901 8.854027 8.890794 9.230503 20 C 7.305625 5.296641 5.227192 4.916818 5.465515 21 C 8.280673 6.320715 6.463664 6.130269 6.765420 22 C 9.149048 7.396774 7.524672 7.324617 7.873634 23 C 9.148678 7.595586 7.557666 7.515907 7.905023 24 C 8.275262 6.769646 6.534997 6.570472 6.833008 25 C 7.311261 5.579260 5.285951 5.210502 5.525365 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557401 2.528983 3.631942 3.689082 28 C 4.179707 4.690363 3.804121 4.784725 4.699759 29 C 4.498678 5.047430 4.346545 5.135824 5.140767 30 C 4.214216 4.366169 3.844328 4.425913 4.669255 31 C 3.565260 3.092213 2.557168 3.118703 3.627275 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519122 4.804053 5.818811 34 H 4.338188 2.656878 1.921419 2.480038 3.058313 35 H 4.872048 2.747354 2.170376 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522913 6.465593 6.754530 6.299393 7.053927 38 H 9.981512 8.251833 8.484836 8.258920 8.859735 39 H 8.529411 7.239258 6.882681 7.046284 7.166818 40 H 6.775846 5.112847 4.579436 4.582292 4.737596 41 H 3.843127 3.799798 2.721869 3.875351 3.838898 42 H 5.323022 6.092461 5.430839 6.189788 6.112517 43 H 4.883189 5.049010 4.694394 5.099569 5.382869 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750389 4.185518 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742784 7.899967 7.000938 8.754358 7.067402 33 H 5.678765 7.567941 7.152581 11.175943 7.999191 34 H 2.422470 4.141950 3.118419 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747241 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846730 42 H 7.644975 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545657 9.826042 44 H 3.364405 5.084670 4.956132 9.801098 6.064945 45 H 2.554750 3.868031 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171414 8.521414 5.053214 47 H 2.703749 4.533901 4.422270 9.434100 5.598109 48 H 3.435149 5.727511 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970252 9.002734 8.953857 7.854232 6.653596 27 C 8.631963 9.526696 9.276599 8.065698 6.996291 28 C 10.018278 10.911245 10.636136 9.404701 8.362128 29 C 10.782674 11.776743 11.628586 10.451182 9.325323 30 C 10.267711 11.364895 11.380584 10.295880 9.077244 31 C 8.911582 10.035201 10.113272 9.079631 7.826274 32 H 7.823542 8.251836 7.974949 7.226950 6.743123 33 H 9.005243 9.959588 10.014577 9.120704 8.074679 34 H 5.036431 5.925832 5.772511 4.664971 3.476285 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289402 4.289695 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577512 7.315504 6.349738 42 H 11.861381 12.843073 12.665591 11.468484 10.366063 43 H 11.001874 12.151920 12.250623 11.211193 9.959055 44 H 7.010625 8.165483 8.485957 7.726763 6.498290 45 H 5.331481 6.429957 6.739189 6.040902 4.859250 46 H 6.417609 7.396501 7.258849 6.092117 4.864801 47 H 6.812396 7.961408 8.093386 7.110752 5.799128 48 H 7.819729 8.912244 8.891410 7.766872 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522109 5.430770 6.214699 7.003705 7.075292 33 H 3.018910 3.481526 3.849929 3.845898 3.420916 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760584 4.046867 5.008007 5.060574 4.100380 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273246 9.076818 10.449927 11.100011 10.460136 38 H 9.978304 10.545615 11.931034 12.767678 12.311521 39 H 8.081001 8.106305 9.389806 10.529003 10.516393 40 H 5.844095 6.074368 7.418313 8.428363 8.269205 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734426 3.970798 4.900140 4.951895 4.023860 45 H 3.453018 4.466088 5.684562 6.107403 5.411574 46 H 3.330383 3.686414 4.788439 5.494097 5.260592 47 H 4.010217 4.749824 5.681563 6.005108 5.436762 48 H 2.665499 3.207392 3.968317 4.286398 3.889953 31 32 33 34 35 31 C 0.000000 32 H 6.384311 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954915 4.911323 0.000000 35 H 2.820578 7.100367 4.726619 3.485012 0.000000 36 H 7.826834 8.702816 8.494184 5.181380 5.218364 37 H 9.080456 8.285087 9.183339 5.565406 6.814439 38 H 10.967213 8.999706 10.797560 6.948130 8.936903 39 H 9.378629 7.280375 9.398006 4.963885 8.061435 40 H 7.076273 6.399083 7.495929 2.707382 5.603933 41 H 3.371094 5.068169 4.058597 3.174319 4.530464 42 H 3.392060 7.764013 4.608200 6.933763 6.070016 43 H 2.137565 7.881420 3.954692 6.553470 4.571052 44 H 2.792002 5.162236 2.694242 3.639105 2.571642 45 H 4.094196 4.606681 3.797305 2.549808 3.052568 46 H 4.261732 7.299520 6.146610 2.623858 3.063630 47 H 4.435728 8.523279 6.748381 3.873246 2.518946 48 H 3.082650 7.767277 5.619040 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727499 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737211 9.999344 7.254182 5.385841 42 H 11.086352 12.184552 13.838425 11.504245 9.449568 43 H 9.710697 11.110896 13.067712 11.483661 9.191338 44 H 5.971071 7.013168 8.966902 8.252871 6.073591 45 H 4.767250 5.424351 7.242423 6.626232 4.571471 46 H 5.816236 6.863622 8.427885 6.311733 3.970336 47 H 5.433842 7.013336 8.901912 7.516226 5.117627 48 H 6.732683 8.112857 9.909473 8.021023 5.636716 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540848 7.162931 6.064426 1.773673 0.000000 46 H 3.524543 6.458494 6.095852 4.759806 4.397127 47 H 4.917698 6.928894 6.018019 4.917782 4.842365 48 H 3.562239 5.191767 4.590869 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372207710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828298074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2022 950. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003220 -0.000002070 2 9 -0.000000554 -0.000001479 -0.000000910 3 9 0.000002285 0.000003053 0.000001482 4 8 0.000000686 0.000000928 0.000000345 5 7 -0.000002203 0.000000712 0.000001020 6 7 -0.000002281 0.000001372 0.000001608 7 7 -0.000002899 0.000002210 0.000002226 8 7 0.000000357 -0.000000967 -0.000000939 9 7 -0.000000067 0.000001712 0.000001091 10 6 -0.000002916 0.000002550 0.000002241 11 6 -0.000002323 0.000001383 0.000001444 12 6 -0.000001480 -0.000000376 0.000000137 13 6 0.000000091 -0.000000162 -0.000000053 14 6 0.000000818 -0.000001339 -0.000000994 15 6 0.000002452 -0.000001071 -0.000001315 16 6 0.000000455 -0.000001683 -0.000001213 17 6 -0.000000508 -0.000002838 -0.000001722 18 6 -0.000000036 -0.000001528 -0.000000989 19 6 -0.000000032 0.000001141 0.000000749 20 6 -0.000000044 -0.000000902 -0.000000594 21 6 -0.000000794 -0.000001394 -0.000000609 22 6 -0.000000797 -0.000000747 -0.000000294 23 6 -0.000000042 0.000000458 0.000000274 24 6 0.000000759 0.000000950 0.000000540 25 6 0.000000784 0.000000250 0.000000002 26 6 0.000000653 0.000000296 0.000000154 27 6 0.000001363 0.000001490 0.000000631 28 6 0.000001593 0.000001977 0.000000796 29 6 0.000001312 0.000001161 0.000000533 30 6 0.000000615 0.000000026 -0.000000167 31 6 0.000000236 -0.000000319 -0.000000425 32 1 -0.000003179 0.000003129 0.000002843 33 1 -0.000002351 0.000000869 0.000001146 34 1 0.000000543 0.000000483 0.000000176 35 1 0.000000424 -0.000002032 -0.000001411 36 1 -0.000000837 -0.000003502 -0.000002087 37 1 -0.000001503 -0.000002267 -0.000001129 38 1 -0.000001449 -0.000001096 -0.000000386 39 1 0.000001350 0.000001864 0.000000889 40 1 0.000001360 0.000000668 0.000000074 41 1 0.000001594 0.000002080 0.000001019 42 1 0.000001555 0.000001536 0.000000672 43 1 0.000000277 -0.000000584 -0.000000440 44 1 -0.000001896 -0.000001035 -0.000000179 45 1 -0.000001767 -0.000000694 -0.000000019 46 1 0.000002877 -0.000000338 -0.000000927 47 1 0.000002913 -0.000001895 -0.000001970 48 1 0.000002790 -0.000000827 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001452 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 0.000000043 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 32 DE= 1.73D-11 DEPred=-5.33D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00296 0.00330 0.00420 0.00839 Eigenvalues --- 0.00896 0.01056 0.01387 0.01513 0.01648 Eigenvalues --- 0.01804 0.01893 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02158 0.02171 0.02176 0.02187 Eigenvalues --- 0.02195 0.02204 0.02211 0.02217 0.02223 Eigenvalues --- 0.02229 0.02243 0.02248 0.02280 0.02427 Eigenvalues --- 0.02481 0.02522 0.02915 0.03296 0.04510 Eigenvalues --- 0.04788 0.04826 0.05159 0.05463 0.05544 Eigenvalues --- 0.05642 0.05967 0.06187 0.06669 0.06850 Eigenvalues --- 0.07663 0.08425 0.08457 0.09454 0.12487 Eigenvalues --- 0.14967 0.15584 0.15729 0.15896 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16033 0.16158 0.16739 0.18427 Eigenvalues --- 0.19284 0.19411 0.20674 0.22047 0.22134 Eigenvalues --- 0.22579 0.22957 0.23342 0.23564 0.23923 Eigenvalues --- 0.24235 0.24670 0.24862 0.24972 0.25024 Eigenvalues --- 0.25091 0.25363 0.25844 0.25867 0.26698 Eigenvalues --- 0.27955 0.29217 0.30183 0.30371 0.30745 Eigenvalues --- 0.31392 0.33292 0.34433 0.34467 0.34529 Eigenvalues --- 0.34665 0.34772 0.34890 0.34991 0.35304 Eigenvalues --- 0.35360 0.35388 0.35413 0.35432 0.35471 Eigenvalues --- 0.35756 0.35915 0.35945 0.36498 0.36928 Eigenvalues --- 0.40386 0.41080 0.41881 0.42034 0.42301 Eigenvalues --- 0.43016 0.43833 0.45369 0.45720 0.46257 Eigenvalues --- 0.46442 0.46892 0.46982 0.47116 0.47376 Eigenvalues --- 0.47790 0.47876 0.49046 0.50720 0.52293 Eigenvalues --- 0.52442 0.53730 0.54205 0.55805 0.59343 Eigenvalues --- 0.64204 0.67538 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.68175107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59331893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 -0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 -0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 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 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.916365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980033 6.701043 2 9 0 -2.023373 10.794034 2.825019 3 9 0 2.453622 9.489735 0.045719 4 8 0 1.048727 8.394754 4.496552 5 7 0 1.085636 11.151009 5.101070 6 7 0 2.099166 10.864259 5.943959 7 7 0 2.720118 12.465421 4.470012 8 7 0 -0.528353 7.361668 6.474604 9 7 0 3.815261 4.274207 11.918047 10 6 0 3.051934 11.679430 5.526751 11 6 0 1.474366 12.097746 4.227881 12 6 0 -0.145473 10.401980 5.141275 13 6 0 -0.085827 9.166868 4.199562 14 6 0 -1.387694 8.318535 4.368464 15 6 0 -1.373743 7.096063 3.443593 16 6 0 -1.518342 7.871268 5.796142 17 6 0 -2.201466 7.295579 8.058543 18 6 0 -0.887478 7.036880 7.762694 19 6 0 3.017583 4.745702 11.214969 20 6 0 0.113072 6.454864 8.663757 21 6 0 -0.089203 6.422501 10.051705 22 6 0 0.858081 5.859994 10.892431 23 6 0 2.036349 5.324096 10.351619 24 6 0 2.254323 5.359031 8.967173 25 6 0 1.297625 5.920783 8.135313 26 6 0 0.057073 9.646513 2.764079 27 6 0 1.197636 9.329739 2.026556 28 6 0 1.341930 9.809622 0.732616 29 6 0 0.382597 10.608157 0.125778 30 6 0 -0.760672 10.930799 0.851130 31 6 0 -0.902508 10.449405 2.143535 32 1 0 4.019789 11.711739 6.008368 33 1 0 0.825640 12.483184 3.454271 34 1 0 0.860965 7.951816 5.348074 35 1 0 -2.244082 8.951531 4.121471 36 1 0 -2.739461 7.102558 8.976079 37 1 0 -0.985713 6.857013 10.482777 38 1 0 0.698345 5.840148 11.965562 39 1 0 3.167672 4.944124 8.553204 40 1 0 1.457898 5.943518 7.062761 41 1 0 1.969166 8.714690 2.472974 42 1 0 0.530388 10.966635 -0.887199 43 1 0 -1.543315 11.551549 0.427777 44 1 0 -0.972219 11.058496 4.867402 45 1 0 -0.283415 10.075679 6.173364 46 1 0 -0.493034 6.482799 3.647101 47 1 0 -2.268696 6.487762 3.597704 48 1 0 -1.344312 7.409101 2.396677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887541 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625050 4.241269 4.794020 0.000000 5 N 5.410569 3.869597 5.494342 2.822011 0.000000 6 N 5.903560 5.169918 6.066646 3.049076 1.349048 7 N 7.600626 5.291526 5.338548 4.400521 2.190307 8 N 2.553942 5.228355 7.399420 2.732607 4.341735 9 N 9.345731 12.620656 13.038710 8.928113 10.060439 10 C 7.186185 5.817390 5.932491 3.982869 2.080086 11 C 6.561685 3.987715 5.025051 3.737045 1.345318 12 C 4.052636 3.007533 5.792424 2.422961 1.441628 13 C 4.016806 2.879431 4.879289 1.404128 2.474239 14 C 2.853412 2.985701 5.900300 2.440975 3.831055 15 C 3.744849 3.805213 5.650128 2.943413 5.023780 16 C 1.736077 4.198237 7.173793 2.924520 4.245060 17 C 1.715362 6.297673 9.523104 4.945677 5.866518 18 C 2.542094 6.307702 8.759632 4.032418 5.282375 19 C 8.185282 11.505861 12.148088 7.894878 9.063120 20 C 3.980493 7.581798 9.431818 4.690865 5.974311 21 C 4.701270 8.664659 10.770035 6.003699 6.946066 22 C 6.075833 9.885882 11.548676 6.882486 7.847706 23 C 6.760518 10.151418 11.123769 6.684770 7.900951 24 C 6.290487 9.250081 9.833350 5.536744 7.061133 25 C 4.973160 7.935794 8.917134 4.407161 6.050358 26 C 5.253353 2.376715 3.627328 2.356213 2.963609 27 C 6.423285 3.627203 2.350918 2.645231 3.575220 28 C 7.601751 4.083195 1.345368 4.031753 4.576942 29 C 7.845741 3.620655 2.355084 4.944345 5.053957 30 C 6.922783 2.347202 3.613452 4.795263 4.638894 31 C 5.590271 1.356292 4.072519 3.683150 3.632077 32 H 7.976581 6.891713 6.553119 4.702679 3.121996 33 H 6.739759 3.371359 4.819677 4.225089 2.134065 34 H 4.087422 4.771103 5.746017 0.978028 3.216571 35 H 2.857147 2.263696 6.242583 3.360546 4.109056 36 H 2.451842 7.209392 10.602738 6.007188 6.785059 37 H 4.427605 8.672839 11.300108 6.506803 7.189691 38 H 6.778052 10.747012 12.589009 7.901575 8.687721 39 H 7.115990 9.694354 9.672112 5.731771 7.401184 40 H 4.910690 7.321558 7.925024 3.572311 5.577165 41 H 6.562663 4.515304 2.593638 2.245982 3.690957 42 H 8.884604 4.509107 2.598153 5.988992 6.016782 43 H 7.363404 2.559503 4.513596 5.765325 5.376941 44 H 4.115169 2.312184 6.119316 3.364116 2.073144 45 H 3.468134 3.841211 6.736671 2.722464 2.044615 46 H 4.222890 4.648064 5.540252 2.598877 5.137938 47 H 3.519442 4.381918 6.627874 3.930628 5.937805 48 H 4.645579 3.478847 4.927509 3.332810 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373324 0.000000 9 N 9.058890 11.125132 7.617774 0.000000 10 C 1.321489 1.358154 5.688581 9.811659 0.000000 11 C 2.203812 1.321254 5.611514 11.217228 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270819 4.339001 2.937753 9.936379 4.233195 14 C 4.595769 5.837902 2.467769 10.021154 5.687489 15 C 5.701950 6.829586 3.157888 10.329811 6.703239 16 C 4.697469 6.389790 1.303871 8.880534 5.955005 17 C 5.975147 7.989169 2.304894 7.760507 7.295638 18 C 5.184271 7.302436 1.376094 6.856754 6.486268 19 C 8.127963 10.255584 6.472094 1.163149 8.968478 20 C 5.548390 7.778880 2.454813 5.389979 6.765634 21 C 6.433643 8.692783 3.724318 4.831484 7.614280 22 C 7.146351 9.399272 4.867691 3.508778 8.213973 23 C 7.079888 9.276819 5.075494 2.592391 8.043695 24 C 6.282630 8.422720 4.238720 3.510132 7.240175 25 C 5.466485 7.634802 2.858024 4.833092 6.560808 26 C 3.970477 4.236539 4.396730 11.259697 4.553493 27 C 4.302738 4.256868 5.161150 11.412798 4.605522 28 C 5.370639 4.787567 6.516200 12.722895 5.422548 29 C 6.071526 5.271224 7.188680 13.818818 6.119109 30 C 5.841233 5.250454 6.664542 13.701314 6.079296 31 C 4.860594 4.753971 5.332192 12.487254 5.347591 32 H 2.100277 2.150284 6.310792 9.501737 1.081547 33 H 3.231305 2.149673 6.098002 12.163907 3.146041 34 H 3.220334 4.959847 1.883494 8.088091 4.327514 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837870 8.880988 3.348658 7.721342 8.147753 37 H 6.795246 9.018912 4.065625 5.637397 8.007527 38 H 7.966411 10.206130 5.828416 3.488495 9.005270 39 H 6.557276 8.569870 4.881158 3.491465 7.384928 40 H 5.086908 7.130972 2.510433 5.649563 6.148248 41 H 4.084763 4.315098 4.907272 10.598838 4.391768 42 H 7.009727 5.978377 8.265160 14.817331 6.928566 43 H 6.645924 5.945729 7.426262 14.618494 6.865290 44 H 3.260385 3.971236 4.055447 10.893032 4.124816 45 H 2.520155 4.199225 2.741641 9.135514 3.756951 46 H 5.585002 6.840562 2.961154 9.583727 6.565428 47 H 6.613385 7.834641 3.474055 10.542413 7.680087 48 H 6.031490 6.810631 4.159030 11.274096 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553125 1.532977 0.000000 16 C 5.410995 2.952647 2.505942 1.501793 2.481197 17 C 7.158668 4.731521 4.782195 3.914761 4.692834 18 C 6.609507 4.329701 4.227931 3.662466 4.346790 19 C 10.259311 8.881901 8.854028 8.890795 9.230505 20 C 7.305630 5.296645 5.227194 4.916819 5.465516 21 C 8.280706 6.320740 6.463679 6.130274 6.765417 22 C 9.149076 7.396794 7.524684 7.324621 7.873632 23 C 9.148679 7.595587 7.557667 7.515908 7.905025 24 C 8.275234 6.769628 6.534986 6.570470 6.833014 25 C 7.311233 5.579241 5.285938 5.210499 5.525371 26 C 3.187473 2.502562 1.520227 2.534744 3.002294 27 C 3.547431 3.557403 2.528983 3.631940 3.689078 28 C 4.179704 4.690366 3.804121 4.784723 4.699754 29 C 4.498676 5.047433 4.346545 5.135824 5.140763 30 C 4.214215 4.366172 3.844328 4.425914 4.669253 31 C 3.565257 3.092215 2.557169 3.118705 3.627274 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519116 4.804050 5.818803 34 H 4.338183 2.656876 1.921418 2.480037 3.058313 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077972 5.685128 5.841084 4.953382 5.698564 37 H 8.522969 6.465636 6.754555 6.299402 7.053922 38 H 9.981556 8.251863 8.484854 8.258926 8.859730 39 H 8.529362 7.239226 6.882661 7.046279 7.166827 40 H 6.775790 5.112807 4.579409 4.582285 4.737608 41 H 3.843122 3.799800 2.721869 3.875349 3.838893 42 H 5.323021 6.092465 5.430840 6.189787 6.112512 43 H 4.883188 5.049014 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193162 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750391 4.185519 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769025 4.234072 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850563 6.217655 5.717387 10.207845 6.707902 27 C 4.869646 7.216409 6.519829 10.428448 7.313933 28 C 6.130063 8.517352 7.879109 11.761412 8.698706 29 C 6.577018 8.976599 8.525820 12.817242 9.498398 30 C 5.864123 8.199848 7.934003 12.646730 9.046245 31 C 4.513046 6.827974 6.574230 11.410095 7.713692 32 H 6.742785 7.899981 7.000945 8.754358 7.067408 33 H 5.678765 7.567954 7.152587 11.175941 7.999195 34 H 2.422469 4.141953 3.118421 7.025000 3.714022 35 H 2.120893 4.271362 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765441 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048183 9.605934 13.832882 10.571234 43 H 6.508797 8.762137 8.637904 13.545659 9.826046 44 H 3.364407 5.084680 4.956137 9.801097 6.064948 45 H 2.554754 3.868045 3.482120 8.045062 4.412432 46 H 2.756353 4.800018 4.171414 8.521418 5.053215 47 H 2.703748 4.533892 4.422266 9.434100 5.598106 48 H 3.435149 5.727506 5.398276 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970267 9.002746 8.953858 7.854221 6.653584 27 C 8.631976 9.526708 9.276599 8.065685 6.996277 28 C 10.018291 10.911256 10.636135 9.404688 8.362114 29 C 10.782688 11.776755 11.628586 10.451170 9.325310 30 C 10.267726 11.364908 11.380585 10.295870 9.077233 31 C 8.911598 10.035215 10.113274 9.079622 7.826264 32 H 7.823582 8.251872 7.974950 7.226915 6.743088 33 H 9.005274 9.959614 10.014577 9.120678 8.074653 34 H 5.036445 5.925844 5.772513 4.664961 3.476272 35 H 6.797586 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278579 5.289408 4.289702 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577511 7.315490 6.349722 42 H 11.861395 12.843086 12.665591 11.468471 10.366050 43 H 11.001890 12.151934 12.250625 11.211183 9.959045 44 H 7.010647 8.165500 8.485956 7.726746 6.498271 45 H 5.331507 6.429977 6.739189 6.040882 4.859227 46 H 6.417606 7.396499 7.258852 6.092125 4.864809 47 H 6.812385 7.961398 8.093386 7.110762 5.799139 48 H 7.819728 8.912244 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444887 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522109 5.430773 6.214703 7.003708 7.075293 33 H 3.018901 3.481517 3.849921 3.845891 3.420910 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008007 5.060575 4.100382 36 H 7.271950 8.291980 9.588568 10.018199 9.197056 37 H 8.273271 9.076842 10.449950 11.100036 10.460162 38 H 9.978323 10.545633 11.931052 12.767698 12.311542 39 H 8.080981 8.106281 9.389782 10.528980 10.516373 40 H 5.844069 6.074339 7.418285 8.428337 8.269183 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734430 3.970803 4.900146 4.951902 4.023866 45 H 3.453019 4.466089 5.684564 6.107405 5.411578 46 H 3.330379 3.686407 4.788430 5.494090 5.260588 47 H 4.010216 4.749820 5.681558 6.005104 5.436762 48 H 2.665497 3.207388 3.968312 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429092 4.954915 4.911317 0.000000 35 H 2.820581 7.100367 4.726618 3.485011 0.000000 36 H 7.826841 8.702834 8.494200 5.181383 5.218364 37 H 9.080482 8.285153 9.183392 5.565428 6.814449 38 H 10.967233 8.999763 10.797602 6.948147 8.936909 39 H 9.378611 7.280309 9.397960 4.963866 8.061429 40 H 7.076250 6.399015 7.495877 2.707349 5.603925 41 H 3.371094 5.068172 4.058588 3.174317 4.530462 42 H 3.392060 7.764017 4.608195 6.933761 6.070017 43 H 2.137565 7.881421 3.954689 6.553470 4.571055 44 H 2.792007 5.162235 2.694247 3.639103 2.571644 45 H 4.094199 4.606678 3.797308 2.549805 3.052570 46 H 4.261730 7.299518 6.146600 2.623858 3.063630 47 H 4.435728 8.523278 6.748375 3.873245 2.518947 48 H 3.082648 7.767277 5.619031 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737232 9.999361 7.254156 5.385809 42 H 11.086355 12.184577 13.838445 11.504221 9.449542 43 H 9.710704 11.110924 13.067733 11.483642 9.191317 44 H 5.971082 7.013207 8.966929 8.252841 6.073555 45 H 4.767266 5.424396 7.242454 6.626198 4.571428 46 H 5.816231 6.863617 8.427881 6.311746 3.970352 47 H 5.433831 7.013318 8.901898 7.516242 5.117649 48 H 6.732677 8.112855 9.909472 8.021031 5.636724 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458526 5.948252 4.503280 0.000000 45 H 4.540848 7.162934 6.064430 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759806 4.397127 47 H 4.917692 6.928890 6.018019 4.917783 4.842366 48 H 3.562236 5.191762 4.590866 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369601754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825692194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1275 218. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003218 -0.000002060 2 9 -0.000000329 -0.000001577 -0.000000886 3 9 0.000002416 0.000003044 0.000001388 4 8 0.000000680 0.000000748 0.000000419 5 7 -0.000001990 0.000000856 0.000000978 6 7 -0.000002489 0.000001657 0.000001481 7 7 -0.000002916 0.000002620 0.000002325 8 7 0.000000470 -0.000000976 -0.000000496 9 7 -0.000000023 0.000001700 0.000001119 10 6 -0.000002700 0.000002052 0.000002302 11 6 -0.000002654 0.000001015 0.000001496 12 6 -0.000001484 -0.000000408 0.000000062 13 6 0.000000254 0.000000021 -0.000000223 14 6 0.000000851 -0.000001265 -0.000001134 15 6 0.000002466 -0.000001046 -0.000001272 16 6 0.000000368 -0.000001788 -0.000001261 17 6 -0.000000343 -0.000002763 -0.000001815 18 6 -0.000000005 -0.000001682 -0.000001124 19 6 0.000000167 0.000000999 0.000000936 20 6 -0.000000038 -0.000000882 -0.000000507 21 6 -0.000000885 -0.000001323 -0.000000939 22 6 -0.000000912 -0.000000632 -0.000000217 23 6 -0.000000151 0.000000512 0.000000286 24 6 0.000000747 0.000000930 0.000000219 25 6 0.000000612 0.000000333 0.000000027 26 6 0.000000480 0.000000370 -0.000000005 27 6 0.000001252 0.000001542 0.000000729 28 6 0.000001607 0.000001858 0.000001051 29 6 0.000001293 0.000001246 0.000000376 30 6 0.000000539 0.000000025 -0.000000068 31 6 0.000000210 -0.000000467 -0.000000125 32 1 -0.000003100 0.000003194 0.000002860 33 1 -0.000002312 0.000000886 0.000001149 34 1 0.000000597 0.000000466 0.000000240 35 1 0.000000369 -0.000001945 -0.000001432 36 1 -0.000000745 -0.000003463 -0.000002161 37 1 -0.000001415 -0.000002243 -0.000001132 38 1 -0.000001406 -0.000001070 -0.000000318 39 1 0.000001384 0.000001784 0.000000903 40 1 0.000001337 0.000000601 0.000000145 41 1 0.000001569 0.000002122 0.000000968 42 1 0.000001560 0.000001565 0.000000618 43 1 0.000000255 -0.000000564 -0.000000466 44 1 -0.000001928 -0.000001014 -0.000000284 45 1 -0.000001820 -0.000000701 -0.000000031 46 1 0.000002867 -0.000000350 -0.000000933 47 1 0.000002875 -0.000001937 -0.000001978 48 1 0.000002787 -0.000000830 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001452 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 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 33 DE= -3.37D-11 DEPred=-7.92D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00317 0.00351 0.00483 0.00830 Eigenvalues --- 0.00887 0.01044 0.01400 0.01507 0.01648 Eigenvalues --- 0.01804 0.01894 0.02045 0.02064 0.02124 Eigenvalues --- 0.02137 0.02156 0.02172 0.02178 0.02187 Eigenvalues --- 0.02195 0.02203 0.02214 0.02218 0.02223 Eigenvalues --- 0.02230 0.02243 0.02248 0.02279 0.02425 Eigenvalues --- 0.02482 0.02526 0.02916 0.03296 0.04505 Eigenvalues --- 0.04804 0.04850 0.05161 0.05459 0.05541 Eigenvalues --- 0.05643 0.05965 0.06267 0.06658 0.06836 Eigenvalues --- 0.07529 0.08426 0.08451 0.09436 0.12463 Eigenvalues --- 0.14848 0.15553 0.15723 0.15892 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16034 0.16155 0.16732 0.18415 Eigenvalues --- 0.19263 0.19406 0.20852 0.22049 0.22129 Eigenvalues --- 0.22617 0.22952 0.23330 0.23566 0.23931 Eigenvalues --- 0.24225 0.24673 0.24876 0.24970 0.25022 Eigenvalues --- 0.25094 0.25344 0.25838 0.25892 0.26685 Eigenvalues --- 0.27743 0.29213 0.30188 0.30394 0.30693 Eigenvalues --- 0.31225 0.33290 0.34423 0.34467 0.34529 Eigenvalues --- 0.34657 0.34749 0.34887 0.34973 0.35298 Eigenvalues --- 0.35360 0.35387 0.35410 0.35429 0.35469 Eigenvalues --- 0.35749 0.35915 0.35946 0.36478 0.36923 Eigenvalues --- 0.40382 0.41115 0.41885 0.42092 0.42305 Eigenvalues --- 0.42986 0.43670 0.45367 0.45666 0.46193 Eigenvalues --- 0.46424 0.46896 0.46994 0.47115 0.47371 Eigenvalues --- 0.47796 0.47865 0.48999 0.50728 0.52187 Eigenvalues --- 0.52445 0.53732 0.54208 0.55795 0.59336 Eigenvalues --- 0.64081 0.67523 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.01913371D-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= 2.50466645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 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 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.720407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980038 6.701041 2 9 0 -2.023377 10.794019 2.825017 3 9 0 2.453637 9.489763 0.045727 4 8 0 1.048730 8.394750 4.496551 5 7 0 1.085624 11.151008 5.101074 6 7 0 2.099157 10.864259 5.943960 7 7 0 2.720094 12.465443 4.470030 8 7 0 -0.528352 7.361657 6.474597 9 7 0 3.815256 4.274196 11.918045 10 6 0 3.051918 11.679441 5.526759 11 6 0 1.474345 12.097759 4.227896 12 6 0 -0.145481 10.401972 5.141274 13 6 0 -0.085826 9.166861 4.199560 14 6 0 -1.387690 8.318523 4.368457 15 6 0 -1.373732 7.096051 3.443587 16 6 0 -1.518340 7.871258 5.796135 17 6 0 -2.201459 7.295590 8.058543 18 6 0 -0.887474 7.036880 7.762690 19 6 0 3.017579 4.745693 11.214967 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089174 6.422559 10.051707 22 6 0 0.858109 5.860050 10.892433 23 6 0 2.036347 5.324091 10.351616 24 6 0 2.254293 5.358967 8.967164 25 6 0 1.297598 5.920723 8.135304 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329749 2.026559 28 6 0 1.341940 9.809639 0.732622 29 6 0 0.382603 10.608170 0.125783 30 6 0 -0.760670 10.930800 0.851133 31 6 0 -0.902508 10.449399 2.143535 32 1 0 4.019773 11.711753 6.008376 33 1 0 0.825614 12.483199 3.454291 34 1 0 0.860969 7.951809 5.348072 35 1 0 -2.244079 8.951516 4.121461 36 1 0 -2.739450 7.102577 8.976083 37 1 0 -0.985659 6.857120 10.482780 38 1 0 0.698396 5.840250 11.965569 39 1 0 3.167619 4.944012 8.553192 40 1 0 1.457849 5.943415 7.062748 41 1 0 1.969177 8.714704 2.472977 42 1 0 0.530396 10.966653 -0.887192 43 1 0 -1.543317 11.551547 0.427779 44 1 0 -0.972229 11.058484 4.867398 45 1 0 -0.283426 10.075669 6.173362 46 1 0 -0.493022 6.482790 3.647099 47 1 0 -2.268683 6.487748 3.597692 48 1 0 -1.344296 7.409089 2.396670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887526 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241268 4.794022 0.000000 5 N 5.410550 3.869595 5.494336 2.822015 0.000000 6 N 5.903544 5.169915 6.066633 3.049075 1.349048 7 N 7.600606 5.291526 5.338551 4.400534 2.190307 8 N 2.553942 5.228350 7.399423 2.732606 4.341736 9 N 9.345730 12.620653 13.038714 8.928113 10.060443 10 C 7.186167 5.817388 5.932482 3.982874 2.080086 11 C 6.561665 3.987714 5.025056 3.737057 1.345318 12 C 4.052617 3.007531 5.792420 2.422962 1.441628 13 C 4.016799 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985697 5.900304 2.440975 3.831056 15 C 3.744859 3.805212 5.650138 2.943412 5.023781 16 C 1.736077 4.198230 7.173796 2.924519 4.245057 17 C 1.715362 6.297659 9.523105 4.945672 5.866497 18 C 2.542094 6.307693 8.759633 4.032414 5.282364 19 C 8.185281 11.505857 12.148092 7.894877 9.063123 20 C 3.980492 7.581790 9.431820 4.690862 5.974304 21 C 4.701271 8.664633 10.770017 6.003676 6.946017 22 C 6.075833 9.885860 11.548661 6.882467 7.847665 23 C 6.760517 10.151412 11.123772 6.684768 7.900951 24 C 6.290484 9.250093 9.833374 5.536763 7.061175 25 C 4.973157 7.935807 8.917159 4.407184 6.050402 26 C 5.253347 2.376715 3.627328 2.356214 2.963608 27 C 6.423284 3.627202 2.350919 2.645233 3.575217 28 C 7.601749 4.083195 1.345368 4.031755 4.576937 29 C 7.845737 3.620655 2.355084 4.944347 5.053952 30 C 6.922775 2.347202 3.613452 4.795263 4.638890 31 C 5.590261 1.356292 4.072519 3.683151 3.632074 32 H 7.976566 6.891711 6.553107 4.702682 3.121996 33 H 6.739737 3.371360 4.819691 4.225103 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216575 35 H 2.857146 2.263690 6.242583 3.360547 4.109056 36 H 2.451844 7.209377 10.602738 6.007181 6.785034 37 H 4.427606 8.672795 11.300072 6.506764 7.189607 38 H 6.778054 10.746979 12.588981 7.901546 8.687657 39 H 7.115987 9.694380 9.672154 5.731807 7.401258 40 H 4.910685 7.321588 7.925072 3.572365 5.577253 41 H 6.562664 4.515304 2.593638 2.245984 3.690954 42 H 8.884600 4.509108 2.598153 5.988993 6.016776 43 H 7.363394 2.559503 4.513597 5.765325 5.376937 44 H 4.115148 2.312180 6.119309 3.364116 2.073144 45 H 3.468112 3.841207 6.736669 2.722466 2.044616 46 H 4.222898 4.648065 5.540268 2.598877 5.137941 47 H 3.519459 4.381914 6.627885 3.930628 5.937806 48 H 4.645588 3.478848 4.927518 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373329 0.000000 9 N 9.058896 11.125143 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811670 0.000000 11 C 2.203812 1.321254 5.611517 11.217236 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339007 2.937752 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021153 5.687491 15 C 5.701948 6.829595 3.157885 10.329806 6.703241 16 C 4.697466 6.389790 1.303871 8.880534 5.955005 17 C 5.975128 7.989148 2.304894 7.760505 7.295618 18 C 5.184262 7.302428 1.376093 6.856753 6.486260 19 C 8.127967 10.255593 6.472094 1.163149 8.968486 20 C 5.548384 7.778877 2.454813 5.389979 6.765629 21 C 6.433590 8.692730 3.724312 4.831485 7.614225 22 C 7.146307 9.399227 4.867687 3.508779 8.213926 23 C 7.079890 9.276824 5.075493 2.592392 8.043700 24 C 6.282680 8.422778 4.238723 3.510132 7.240234 25 C 5.466537 7.634860 2.858029 4.833092 6.560867 26 C 3.970472 4.236545 4.396730 11.259697 4.553492 27 C 4.302728 4.256874 5.161152 11.412799 4.605517 28 C 5.370628 4.787570 6.516202 12.722897 5.422540 29 C 6.071517 5.271225 7.188680 13.818819 6.119102 30 C 5.841226 5.250454 6.664541 13.701314 6.079290 31 C 4.860589 4.753973 5.332190 12.487252 5.347588 32 H 2.100277 2.150284 6.310796 9.501750 1.081547 33 H 3.231305 2.149673 6.098006 12.163914 3.146042 34 H 3.220334 4.959858 1.883495 8.088090 4.327519 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837846 8.880961 3.348658 7.721337 8.147727 37 H 6.795155 9.018816 4.065614 5.637398 8.007431 38 H 7.966340 10.206054 5.828410 3.488495 9.005192 39 H 6.557364 8.569971 4.881164 3.491464 7.385031 40 H 5.087010 7.131080 2.510443 5.649563 6.148359 41 H 4.084753 4.315106 4.907275 10.598840 4.391763 42 H 7.009717 5.978376 8.265161 14.817333 6.928558 43 H 6.645918 5.945727 7.426260 14.618493 6.865285 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741641 9.135516 3.756953 46 H 5.585001 6.840575 2.961149 9.583720 6.565433 47 H 6.613384 7.834648 3.474054 10.542410 7.680089 48 H 6.031486 6.810639 4.159026 11.274090 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320406 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808938 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158646 4.731502 4.782187 3.914760 4.692842 18 C 6.609497 4.329691 4.227926 3.662465 4.346792 19 C 10.259318 8.881902 8.854027 8.890793 9.230500 20 C 7.305625 5.296638 5.227190 4.916818 5.465515 21 C 8.280656 6.320701 6.463655 6.130266 6.765422 22 C 9.149034 7.396762 7.524665 7.324614 7.873635 23 C 9.148682 7.595585 7.557665 7.515907 7.905021 24 C 8.275283 6.769657 6.535004 6.570474 6.833003 25 C 7.311282 5.579273 5.285959 5.210504 5.525360 26 C 3.187480 2.502561 1.520227 2.534744 3.002297 27 C 3.547439 3.557400 2.528983 3.631943 3.689085 28 C 4.179709 4.690362 3.804121 4.784726 4.699762 29 C 4.498678 5.047429 4.346545 5.135825 5.140769 30 C 4.214216 4.366169 3.844328 4.425913 4.669257 31 C 3.565260 3.092213 2.557168 3.118703 3.627276 32 H 3.130226 4.451599 5.157930 6.591207 7.548029 33 H 1.080685 2.849639 3.519126 4.804055 5.818814 34 H 4.338193 2.656878 1.921419 2.480039 3.058312 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077945 5.685107 5.841076 4.953383 5.698574 37 H 8.522881 6.465568 6.754515 6.299387 7.053930 38 H 9.981488 8.251814 8.484825 8.258917 8.859737 39 H 8.529446 7.239278 6.882694 7.046288 7.166812 40 H 6.775884 5.112872 4.579453 4.582296 4.737589 41 H 3.843131 3.799798 2.721869 3.875352 3.838901 42 H 5.323022 6.092460 5.430839 6.189788 6.112520 43 H 4.883187 5.049010 4.694394 5.099569 5.382871 44 H 2.734004 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750390 4.185518 46 H 5.977937 4.208722 2.770426 2.165804 1.092317 47 H 6.773451 4.712938 3.507814 2.173008 1.093032 48 H 5.769033 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942654 3.759900 2.451800 2.424431 25 C 4.147988 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217649 5.717383 10.207845 6.707899 27 C 4.869648 7.216407 6.519828 10.428450 7.313932 28 C 6.130065 8.517349 7.879108 11.761414 8.698706 29 C 6.577018 8.976594 8.525817 12.817243 9.498396 30 C 5.864120 8.199840 7.933997 12.646729 9.046241 31 C 4.513042 6.827965 6.574224 11.410093 7.713687 32 H 6.742785 7.899963 7.000938 8.754369 7.067405 33 H 5.678764 7.567932 7.152578 11.175947 7.999190 34 H 2.422470 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863004 5.078585 4.648774 2.672091 3.409155 39 H 6.174815 5.882312 4.631281 2.673367 3.409566 40 H 3.765447 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657876 6.846730 42 H 7.644975 10.048179 9.605932 13.832883 10.571232 43 H 6.508794 8.762127 8.637897 13.545657 9.826041 44 H 3.364402 5.084661 4.956127 9.801098 6.064941 45 H 2.554749 3.868022 3.482108 8.045064 4.412425 46 H 2.756353 4.800025 4.171415 8.521411 5.053213 47 H 2.703750 4.533908 4.422272 9.434098 5.598110 48 H 3.435150 5.727514 5.398277 10.192251 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970244 9.002727 8.953857 7.854239 6.653604 27 C 8.631955 9.526690 9.276599 8.065706 6.996300 28 C 10.018271 10.911238 10.636136 9.404709 8.362137 29 C 10.782666 11.776736 11.628586 10.451190 9.325331 30 C 10.267702 11.364888 11.380583 10.295887 9.077251 31 C 8.911574 10.035194 10.113271 9.079637 7.826281 32 H 7.823526 8.251822 7.974957 7.226980 6.743151 33 H 9.005226 9.959575 10.014579 9.120723 8.074698 34 H 5.036424 5.925826 5.772510 4.664978 3.476294 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261303 5.278574 5.289398 4.289690 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959396 8.577513 7.315513 6.349748 42 H 11.861373 12.843067 12.665591 11.468492 10.366071 43 H 11.001865 12.151912 12.250622 11.211199 9.959062 44 H 7.010610 8.165470 8.485955 7.726773 6.498300 45 H 5.331464 6.429944 6.739188 6.040913 4.859262 46 H 6.417611 7.396501 7.258846 6.092111 4.864794 47 H 6.812402 7.961412 8.093385 7.110745 5.799121 48 H 7.819729 8.912244 8.891407 7.766868 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430767 6.214694 7.003699 7.075287 33 H 3.018915 3.481533 3.849935 3.845901 3.420917 34 H 3.193004 3.611719 4.998524 5.878553 5.632633 35 H 2.760583 4.046867 5.008007 5.060573 4.100379 36 H 7.271943 8.291977 9.588565 10.018194 9.197047 37 H 8.273231 9.076804 10.449913 11.099996 10.460120 38 H 9.978293 10.545604 11.931023 12.767667 12.311510 39 H 8.081015 8.106320 9.389821 10.529017 10.516406 40 H 5.844112 6.074386 7.418330 8.428379 8.269220 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734427 3.970798 4.900139 4.951895 4.023860 45 H 3.453018 4.466087 5.684562 6.107402 5.411574 46 H 3.330385 3.686418 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665500 3.207394 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954919 4.911328 0.000000 35 H 2.820577 7.100367 4.726618 3.485012 0.000000 36 H 7.826831 8.702809 8.494172 5.181378 5.218364 37 H 9.080440 8.285053 9.183308 5.565394 6.814434 38 H 10.967201 8.999680 10.797537 6.948121 8.936900 39 H 9.378642 7.280424 9.398038 4.963897 8.061439 40 H 7.076287 6.399132 7.495963 2.707403 5.603937 41 H 3.371094 5.068166 4.058604 3.174320 4.530464 42 H 3.392060 7.764006 4.608203 6.933763 6.070015 43 H 2.137565 7.881415 3.954691 6.553471 4.571051 44 H 2.792002 5.162236 2.694239 3.639105 2.571642 45 H 4.094196 4.606681 3.797304 2.549808 3.052570 46 H 4.261734 7.299522 6.146616 2.623856 3.063630 47 H 4.435728 8.523281 6.748383 3.873245 2.518946 48 H 3.082652 7.767276 5.619045 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737198 9.999334 7.254198 5.385861 42 H 11.086350 12.184537 13.838414 11.504259 9.449584 43 H 9.710693 11.110881 13.067700 11.483673 9.191352 44 H 5.971060 7.013141 8.966883 8.252889 6.073612 45 H 4.767240 5.424323 7.242404 6.626251 4.571495 46 H 5.816240 6.863626 8.427887 6.311725 3.970325 47 H 5.433850 7.013346 8.901920 7.516214 5.117612 48 H 6.732687 8.112858 9.909474 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540847 7.162931 6.064426 1.773673 0.000000 46 H 3.524546 6.458499 6.095854 4.759805 4.397126 47 H 4.917700 6.928897 6.018020 4.917781 4.842365 48 H 3.562240 5.191770 4.590871 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372544944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828635289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000034 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1357 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2791 2672. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003215 -0.000002029 2 9 -0.000000525 -0.000001483 -0.000000954 3 9 0.000002351 0.000003031 0.000001440 4 8 0.000000717 0.000000919 0.000000335 5 7 -0.000002267 0.000000829 0.000001066 6 7 -0.000002235 0.000001349 0.000001597 7 7 -0.000002842 0.000002230 0.000002247 8 7 0.000000311 -0.000000982 -0.000001002 9 7 -0.000000066 0.000001715 0.000001088 10 6 -0.000002945 0.000002539 0.000002253 11 6 -0.000002371 0.000001247 0.000001384 12 6 -0.000001446 -0.000000399 0.000000123 13 6 0.000000026 -0.000000109 -0.000000080 14 6 0.000000820 -0.000001356 -0.000001006 15 6 0.000002456 -0.000001038 -0.000001304 16 6 0.000000590 -0.000001702 -0.000001169 17 6 -0.000000520 -0.000002839 -0.000001740 18 6 0.000000012 -0.000001501 -0.000000950 19 6 -0.000000024 0.000001132 0.000000761 20 6 -0.000000046 -0.000000911 -0.000000637 21 6 -0.000000806 -0.000001385 -0.000000630 22 6 -0.000000819 -0.000000753 -0.000000292 23 6 -0.000000007 0.000000440 0.000000289 24 6 0.000000762 0.000000969 0.000000533 25 6 0.000000740 0.000000275 -0.000000003 26 6 0.000000680 0.000000274 0.000000164 27 6 0.000001349 0.000001475 0.000000680 28 6 0.000001521 0.000001993 0.000000849 29 6 0.000001334 0.000001163 0.000000496 30 6 0.000000588 0.000000019 -0.000000122 31 6 0.000000211 -0.000000300 -0.000000400 32 1 -0.000003176 0.000003135 0.000002846 33 1 -0.000002350 0.000000896 0.000001135 34 1 0.000000534 0.000000481 0.000000160 35 1 0.000000419 -0.000002040 -0.000001408 36 1 -0.000000859 -0.000003507 -0.000002082 37 1 -0.000001507 -0.000002281 -0.000001119 38 1 -0.000001458 -0.000001097 -0.000000381 39 1 0.000001350 0.000001871 0.000000883 40 1 0.000001368 0.000000676 0.000000076 41 1 0.000001600 0.000002077 0.000001013 42 1 0.000001552 0.000001539 0.000000667 43 1 0.000000277 -0.000000584 -0.000000444 44 1 -0.000001887 -0.000001020 -0.000000176 45 1 -0.000001761 -0.000000708 -0.000000020 46 1 0.000002878 -0.000000339 -0.000000925 47 1 0.000002912 -0.000001898 -0.000001967 48 1 0.000002791 -0.000000832 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001452 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 0.000000054 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 34 DE= 4.00D-11 DEPred=-2.72D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00301 0.00332 0.00426 0.00838 Eigenvalues --- 0.00893 0.01051 0.01398 0.01525 0.01649 Eigenvalues --- 0.01804 0.01895 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02176 0.02189 Eigenvalues --- 0.02196 0.02204 0.02215 0.02218 0.02224 Eigenvalues --- 0.02229 0.02243 0.02249 0.02280 0.02427 Eigenvalues --- 0.02482 0.02527 0.02918 0.03297 0.04513 Eigenvalues --- 0.04798 0.04828 0.05159 0.05472 0.05544 Eigenvalues --- 0.05642 0.05963 0.06179 0.06669 0.06844 Eigenvalues --- 0.07652 0.08423 0.08451 0.09450 0.12496 Eigenvalues --- 0.15008 0.15581 0.15740 0.15897 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16034 0.16160 0.16756 0.18442 Eigenvalues --- 0.19284 0.19419 0.20683 0.22047 0.22119 Eigenvalues --- 0.22584 0.22956 0.23350 0.23566 0.23922 Eigenvalues --- 0.24257 0.24669 0.24860 0.24974 0.25024 Eigenvalues --- 0.25091 0.25366 0.25842 0.25873 0.26712 Eigenvalues --- 0.27980 0.29216 0.30190 0.30391 0.30732 Eigenvalues --- 0.31417 0.33293 0.34429 0.34468 0.34530 Eigenvalues --- 0.34665 0.34767 0.34887 0.34994 0.35304 Eigenvalues --- 0.35360 0.35387 0.35416 0.35431 0.35473 Eigenvalues --- 0.35758 0.35915 0.35948 0.36503 0.36926 Eigenvalues --- 0.40324 0.41125 0.41889 0.42041 0.42297 Eigenvalues --- 0.43023 0.43834 0.45371 0.45789 0.46224 Eigenvalues --- 0.46442 0.46891 0.46992 0.47127 0.47379 Eigenvalues --- 0.47805 0.47881 0.49062 0.50754 0.52231 Eigenvalues --- 0.52466 0.53723 0.54209 0.55818 0.59341 Eigenvalues --- 0.64237 0.67548 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.51500668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59670866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00071 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 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=-1.964976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980034 6.701044 2 9 0 -2.023374 10.794033 2.825018 3 9 0 2.453622 9.489736 0.045719 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085636 11.151009 5.101071 6 7 0 2.099163 10.864261 5.943963 7 7 0 2.720120 12.465419 4.470014 8 7 0 -0.528353 7.361668 6.474604 9 7 0 3.815262 4.274206 11.918045 10 6 0 3.051932 11.679430 5.526756 11 6 0 1.474368 12.097744 4.227880 12 6 0 -0.145474 10.401981 5.141275 13 6 0 -0.085828 9.166869 4.199562 14 6 0 -1.387694 8.318535 4.368464 15 6 0 -1.373743 7.096063 3.443593 16 6 0 -1.518342 7.871268 5.796142 17 6 0 -2.201466 7.295580 8.058544 18 6 0 -0.887477 7.036880 7.762694 19 6 0 3.017584 4.745701 11.214968 20 6 0 0.113072 6.454865 8.663756 21 6 0 -0.089202 6.422503 10.051705 22 6 0 0.858082 5.859995 10.892430 23 6 0 2.036350 5.324096 10.351618 24 6 0 2.254322 5.359029 8.967172 25 6 0 1.297624 5.920782 8.135312 26 6 0 0.057073 9.646513 2.764079 27 6 0 1.197635 9.329740 2.026557 28 6 0 1.341930 9.809622 0.732616 29 6 0 0.382597 10.608157 0.125777 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902509 10.449404 2.143534 32 1 0 4.019786 11.711740 6.008376 33 1 0 0.825644 12.483180 3.454268 34 1 0 0.860965 7.951817 5.348074 35 1 0 -2.244082 8.951530 4.121471 36 1 0 -2.739460 7.102560 8.976080 37 1 0 -0.985711 6.857016 10.482777 38 1 0 0.698348 5.840151 11.965562 39 1 0 3.167670 4.944120 8.553202 40 1 0 1.457896 5.943516 7.062760 41 1 0 1.969166 8.714692 2.472974 42 1 0 0.530388 10.966634 -0.887200 43 1 0 -1.543316 11.551548 0.427776 44 1 0 -0.972220 11.058497 4.867401 45 1 0 -0.283418 10.075680 6.173363 46 1 0 -0.493032 6.482800 3.647101 47 1 0 -2.268694 6.487762 3.597704 48 1 0 -1.344312 7.409101 2.396677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887540 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410567 3.869598 5.494342 2.822010 0.000000 6 N 5.903557 5.169919 6.066650 3.049077 1.349048 7 N 7.600624 5.291529 5.338548 4.400518 2.190307 8 N 2.553942 5.228355 7.399419 2.732607 4.341735 9 N 9.345732 12.620656 13.038709 8.928113 10.060438 10 C 7.186182 5.817392 5.932495 3.982869 2.080086 11 C 6.561684 3.987717 5.025048 3.737041 1.345318 12 C 4.052635 3.007534 5.792424 2.422961 1.441628 13 C 4.016805 2.879431 4.879289 1.404128 2.474239 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650127 2.943413 5.023780 16 C 1.736077 4.198237 7.173793 2.924520 4.245059 17 C 1.715362 6.297673 9.523104 4.945677 5.866516 18 C 2.542094 6.307702 8.759631 4.032418 5.282373 19 C 8.185282 11.505861 12.148087 7.894878 9.063119 20 C 3.980492 7.581798 9.431817 4.690865 5.974310 21 C 4.701270 8.664659 10.770034 6.003698 6.946064 22 C 6.075833 9.885882 11.548675 6.882486 7.847704 23 C 6.760518 10.151418 11.123768 6.684769 7.900950 24 C 6.290487 9.250082 9.833350 5.536744 7.061133 25 C 4.973159 7.935795 8.917134 4.407161 6.050359 26 C 5.253353 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627203 2.350918 2.645231 3.575221 28 C 7.601751 4.083195 1.345368 4.031753 4.576942 29 C 7.845741 3.620655 2.355084 4.944345 5.053959 30 C 6.922782 2.347202 3.613452 4.795263 4.638895 31 C 5.590270 1.356292 4.072519 3.683150 3.632078 32 H 7.976578 6.891715 6.553125 4.702679 3.121996 33 H 6.739759 3.371361 4.819670 4.225084 2.134065 34 H 4.087422 4.771103 5.746017 0.978028 3.216570 35 H 2.857147 2.263696 6.242583 3.360546 4.109056 36 H 2.451842 7.209391 10.602738 6.007187 6.785057 37 H 4.427605 8.672838 11.300106 6.506802 7.189688 38 H 6.778052 10.747012 12.589007 7.901574 8.687718 39 H 7.115990 9.694355 9.672112 5.731772 7.401185 40 H 4.910690 7.321559 7.925024 3.572313 5.577167 41 H 6.562663 4.515304 2.593638 2.245982 3.690957 42 H 8.884604 4.509107 2.598153 5.988992 6.016783 43 H 7.363404 2.559503 4.513597 5.765325 5.376942 44 H 4.115169 2.312185 6.119315 3.364116 2.073144 45 H 3.468132 3.841210 6.736671 2.722464 2.044615 46 H 4.222891 4.648064 5.540251 2.598877 5.137937 47 H 3.519443 4.381917 6.627874 3.930628 5.937804 48 H 4.645579 3.478846 4.927509 3.332811 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373322 0.000000 9 N 9.058889 11.125128 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811656 0.000000 11 C 2.203812 1.321254 5.611513 11.217226 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464661 13 C 3.270820 4.339000 2.937753 9.936380 4.233196 14 C 4.595769 5.837902 2.467770 10.021154 5.687489 15 C 5.701950 6.829585 3.157887 10.329810 6.703240 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975143 7.989167 2.304894 7.760507 7.295634 18 C 5.184269 7.302433 1.376094 6.856754 6.486265 19 C 8.127961 10.255580 6.472094 1.163149 8.968475 20 C 5.548388 7.778878 2.454813 5.389979 6.765631 21 C 6.433638 8.692779 3.724317 4.831485 7.614275 22 C 7.146347 9.399268 4.867691 3.508779 8.213968 23 C 7.079886 9.276815 5.075494 2.592391 8.043692 24 C 6.282630 8.422718 4.238719 3.510132 7.240174 25 C 5.466485 7.634801 2.858024 4.833092 6.560808 26 C 3.970480 4.236539 4.396730 11.259697 4.553496 27 C 4.302741 4.256868 5.161150 11.412797 4.605524 28 C 5.370643 4.787568 6.516200 12.722894 5.422552 29 C 6.071530 5.271226 7.188680 13.818817 6.119113 30 C 5.841236 5.250457 6.664542 13.701314 6.079300 31 C 4.860597 4.753973 5.332192 12.487254 5.347593 32 H 2.100277 2.150284 6.310790 9.501733 1.081547 33 H 3.231305 2.149673 6.098001 12.163905 3.146041 34 H 3.220334 4.959844 1.883495 8.088091 4.327513 35 H 5.083679 6.091978 3.317924 10.926097 6.120787 36 H 6.837865 8.880986 3.348658 7.721343 8.147748 37 H 6.795240 9.018907 4.065625 5.637397 8.007521 38 H 7.966406 10.206125 5.828416 3.488495 9.005263 39 H 6.557278 8.569869 4.881157 3.491465 7.384929 40 H 5.086911 7.130972 2.510433 5.649563 6.148250 41 H 4.084766 4.315096 4.907272 10.598837 4.391770 42 H 7.009731 5.978379 8.265160 14.817331 6.928571 43 H 6.645927 5.945733 7.426262 14.618494 6.865294 44 H 3.260384 3.971236 4.055449 10.893033 4.124815 45 H 2.520154 4.199225 2.741642 9.135516 3.756950 46 H 5.585002 6.840560 2.961153 9.583726 6.565428 47 H 6.613385 7.834640 3.474054 10.542411 7.680087 48 H 6.031492 6.810631 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742740 2.545800 1.563027 0.000000 15 C 5.808929 3.914060 2.553125 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158667 4.731520 4.782194 3.914761 4.692835 18 C 6.609505 4.329701 4.227931 3.662466 4.346790 19 C 10.259310 8.881902 8.854028 8.890795 9.230504 20 C 7.305628 5.296646 5.227194 4.916819 5.465515 21 C 8.280704 6.320739 6.463678 6.130274 6.765417 22 C 9.149073 7.396793 7.524684 7.324621 7.873632 23 C 9.148677 7.595588 7.557667 7.515908 7.905024 24 C 8.275233 6.769629 6.534987 6.570470 6.833012 25 C 7.311233 5.579242 5.285939 5.210499 5.525370 26 C 3.187471 2.502562 1.520227 2.534744 3.002294 27 C 3.547429 3.557403 2.528983 3.631940 3.689077 28 C 4.179702 4.690366 3.804121 4.784723 4.699753 29 C 4.498676 5.047433 4.346545 5.135824 5.140762 30 C 4.214216 4.366172 3.844328 4.425914 4.669252 31 C 3.565258 3.092216 2.557169 3.118705 3.627274 32 H 3.130226 4.451598 5.157930 6.591206 7.548029 33 H 1.080685 2.849640 3.519114 4.804049 5.818801 34 H 4.338180 2.656877 1.921418 2.480037 3.058313 35 H 4.872048 2.747356 2.170375 1.093202 2.158649 36 H 8.077971 5.685128 5.841084 4.953382 5.698564 37 H 8.522966 6.465634 6.754554 6.299401 7.053922 38 H 9.981553 8.251862 8.484854 8.258926 8.859730 39 H 8.529361 7.239228 6.882662 7.046279 7.166826 40 H 6.775791 5.112810 4.579410 4.582285 4.737606 41 H 3.843119 3.799800 2.721869 3.875349 3.838893 42 H 5.323021 6.092465 5.430840 6.189787 6.112512 43 H 4.883190 5.049014 4.694394 5.099570 5.382867 44 H 2.734010 1.090654 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750390 4.185519 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712939 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850563 6.217655 5.717387 10.207845 6.707902 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879109 11.761412 8.698706 29 C 6.577018 8.976599 8.525820 12.817242 9.498398 30 C 5.864123 8.199848 7.934003 12.646730 9.046245 31 C 4.513045 6.827974 6.574230 11.410095 7.713692 32 H 6.742784 7.899976 7.000941 8.754353 7.067404 33 H 5.678765 7.567954 7.152587 11.175940 7.999194 34 H 2.422469 4.141953 3.118421 7.025000 3.714022 35 H 2.120893 4.271362 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941768 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174810 5.882318 4.631281 2.673367 3.409566 40 H 3.765441 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113834 6.241522 9.657873 6.846728 42 H 7.644975 10.048183 9.605934 13.832881 10.571234 43 H 6.508797 8.762137 8.637903 13.545659 9.826046 44 H 3.364408 5.084681 4.956138 9.801098 6.064949 45 H 2.554753 3.868044 3.482120 8.045064 4.412433 46 H 2.756353 4.800019 4.171414 8.521417 5.053215 47 H 2.703747 4.533892 4.422266 9.434099 5.598105 48 H 3.435149 5.727507 5.398276 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970266 9.002746 8.953858 7.854221 6.653585 27 C 8.631975 9.526707 9.276598 8.065685 6.996277 28 C 10.018290 10.911255 10.636135 9.404688 8.362114 29 C 10.782687 11.776754 11.628586 10.451170 9.325310 30 C 10.267726 11.364908 11.380585 10.295870 9.077233 31 C 8.911598 10.035215 10.113274 9.079622 7.826264 32 H 7.823575 8.251865 7.974946 7.226913 6.743087 33 H 9.005272 9.959612 10.014576 9.120677 8.074652 34 H 5.036444 5.925843 5.772512 4.664961 3.476273 35 H 6.797586 8.063926 8.384218 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289408 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959410 8.577510 7.315490 6.349722 42 H 11.861394 12.843085 12.665590 11.468471 10.366050 43 H 11.001890 12.151933 12.250625 11.211183 9.959046 44 H 7.010647 8.165501 8.485958 7.726748 6.498273 45 H 5.331506 6.429977 6.739190 6.040884 4.859230 46 H 6.417607 7.396499 7.258851 6.092124 4.864808 47 H 6.812384 7.961398 8.093385 7.110759 5.799136 48 H 7.819728 8.912244 8.891412 7.766876 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444887 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430777 6.214709 7.003714 7.075298 33 H 3.018897 3.481511 3.849915 3.845888 3.420909 34 H 3.193003 3.611716 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271950 8.291980 9.588568 10.018199 9.197055 37 H 8.273270 9.076840 10.449949 11.100034 10.460161 38 H 9.978322 10.545632 11.931051 12.767697 12.311541 39 H 8.080981 8.106281 9.389782 10.528981 10.516373 40 H 5.844070 6.074339 7.418285 8.428338 8.269183 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734430 3.970802 4.900146 4.951902 4.023866 45 H 3.453019 4.466089 5.684564 6.107405 5.411577 46 H 3.330378 3.686406 4.788429 5.494089 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429092 4.954914 4.911313 0.000000 35 H 2.820581 7.100367 4.726619 3.485011 0.000000 36 H 7.826841 8.702828 8.494201 5.181383 5.218364 37 H 9.080481 8.285144 9.183391 5.565427 6.814448 38 H 10.967232 8.999754 10.797600 6.948146 8.936909 39 H 9.378611 7.280310 9.397959 4.963867 8.061429 40 H 7.076251 6.399017 7.495877 2.707351 5.603925 41 H 3.371094 5.068176 4.058581 3.174316 4.530463 42 H 3.392060 7.764023 4.608192 6.933761 6.070017 43 H 2.137565 7.881426 3.954689 6.553470 4.571055 44 H 2.792007 5.162235 2.694249 3.639104 2.571645 45 H 4.094199 4.606677 3.797308 2.549806 3.052570 46 H 4.261729 7.299518 6.146596 2.623857 3.063630 47 H 4.435728 8.523278 6.748373 3.873244 2.518947 48 H 3.082648 7.767279 5.619029 3.724048 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962365 2.478615 0.000000 41 H 8.189048 8.737230 9.999359 7.254157 5.385810 42 H 11.086355 12.184576 13.838444 11.504222 9.449543 43 H 9.710703 11.110923 13.067732 11.483643 9.191318 44 H 5.971082 7.013207 8.966929 8.252843 6.073558 45 H 4.767264 5.424395 7.242454 6.626201 4.571431 46 H 5.816232 6.863617 8.427881 6.311744 3.970350 47 H 5.433831 7.013318 8.901898 7.516239 5.117646 48 H 6.732678 8.112855 9.909472 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458526 5.948252 4.503280 0.000000 45 H 4.540848 7.162934 6.064430 1.773673 0.000000 46 H 3.524533 6.458485 6.095847 4.759806 4.397127 47 H 4.917692 6.928890 6.018019 4.917784 4.842365 48 H 3.562236 5.191761 4.590865 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370135873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826226270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000035 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2586 2494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000003221 -0.000002139 2 9 -0.000000259 -0.000001590 -0.000000909 3 9 0.000002424 0.000003039 0.000001377 4 8 0.000000710 0.000000762 0.000000363 5 7 -0.000002036 0.000000962 0.000000849 6 7 -0.000002355 0.000001677 0.000001709 7 7 -0.000003046 0.000002631 0.000002393 8 7 0.000000379 -0.000000876 -0.000000539 9 7 -0.000000036 0.000001713 0.000001109 10 6 -0.000002674 0.000001977 0.000002163 11 6 -0.000002513 0.000001088 0.000001470 12 6 -0.000001612 -0.000000596 0.000000002 13 6 0.000000268 0.000000076 -0.000000216 14 6 0.000000813 -0.000001334 -0.000001009 15 6 0.000002493 -0.000001016 -0.000001227 16 6 0.000000324 -0.000001767 -0.000001311 17 6 -0.000000363 -0.000002718 -0.000001862 18 6 0.000000005 -0.000001767 -0.000001071 19 6 0.000000083 0.000001036 0.000000857 20 6 -0.000000025 -0.000000869 -0.000000496 21 6 -0.000000848 -0.000001349 -0.000000877 22 6 -0.000000719 -0.000000710 -0.000000284 23 6 -0.000000224 0.000000558 0.000000288 24 6 0.000000712 0.000000925 0.000000349 25 6 0.000000730 0.000000260 0.000000074 26 6 0.000000455 0.000000357 0.000000020 27 6 0.000001369 0.000001528 0.000000635 28 6 0.000001533 0.000001870 0.000001117 29 6 0.000001325 0.000001242 0.000000359 30 6 0.000000602 0.000000020 -0.000000114 31 6 0.000000033 -0.000000397 -0.000000076 32 1 -0.000003109 0.000003195 0.000002854 33 1 -0.000002307 0.000000866 0.000001179 34 1 0.000000582 0.000000428 0.000000318 35 1 0.000000374 -0.000001931 -0.000001440 36 1 -0.000000735 -0.000003480 -0.000002118 37 1 -0.000001460 -0.000002238 -0.000001134 38 1 -0.000001426 -0.000001082 -0.000000358 39 1 0.000001358 0.000001818 0.000000911 40 1 0.000001332 0.000000623 0.000000118 41 1 0.000001558 0.000002123 0.000000966 42 1 0.000001548 0.000001559 0.000000639 43 1 0.000000257 -0.000000570 -0.000000462 44 1 -0.000001943 -0.000000998 -0.000000316 45 1 -0.000001800 -0.000000689 0.000000005 46 1 0.000002854 -0.000000356 -0.000000944 47 1 0.000002870 -0.000001950 -0.000001990 48 1 0.000002788 -0.000000832 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000070 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 35 DE= -3.27D-11 DEPred=-1.96D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00315 0.00344 0.00459 0.00832 Eigenvalues --- 0.00886 0.01044 0.01407 0.01522 0.01649 Eigenvalues --- 0.01804 0.01897 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02156 0.02172 0.02178 0.02189 Eigenvalues --- 0.02195 0.02204 0.02216 0.02219 0.02224 Eigenvalues --- 0.02230 0.02243 0.02249 0.02280 0.02427 Eigenvalues --- 0.02483 0.02531 0.02917 0.03299 0.04508 Eigenvalues --- 0.04805 0.04842 0.05159 0.05469 0.05542 Eigenvalues --- 0.05643 0.05967 0.06293 0.06659 0.06846 Eigenvalues --- 0.07570 0.08426 0.08456 0.09439 0.12474 Eigenvalues --- 0.14903 0.15573 0.15733 0.15894 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16022 0.16035 0.16154 0.16730 0.18436 Eigenvalues --- 0.19273 0.19420 0.20817 0.22049 0.22147 Eigenvalues --- 0.22631 0.22953 0.23340 0.23570 0.23935 Eigenvalues --- 0.24255 0.24675 0.24874 0.24972 0.25024 Eigenvalues --- 0.25093 0.25339 0.25840 0.25915 0.26702 Eigenvalues --- 0.27812 0.29219 0.30185 0.30396 0.30722 Eigenvalues --- 0.31269 0.33293 0.34426 0.34468 0.34533 Eigenvalues --- 0.34661 0.34763 0.34885 0.34977 0.35303 Eigenvalues --- 0.35360 0.35387 0.35415 0.35429 0.35471 Eigenvalues --- 0.35751 0.35913 0.35949 0.36485 0.36928 Eigenvalues --- 0.40432 0.41129 0.41885 0.42065 0.42305 Eigenvalues --- 0.42993 0.43708 0.45370 0.45737 0.46245 Eigenvalues --- 0.46435 0.46897 0.46999 0.47119 0.47376 Eigenvalues --- 0.47805 0.47870 0.49001 0.50754 0.52241 Eigenvalues --- 0.52454 0.53727 0.54206 0.55796 0.59340 Eigenvalues --- 0.64112 0.67529 1.26709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.70221913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52589906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00001 -0.00001 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 0.00000 0.00000 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0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.782462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980038 6.701041 2 9 0 -2.023376 10.794022 2.825018 3 9 0 2.453634 9.489758 0.045725 4 8 0 1.048730 8.394751 4.496552 5 7 0 1.085626 11.151009 5.101073 6 7 0 2.099158 10.864259 5.943960 7 7 0 2.720098 12.465439 4.470027 8 7 0 -0.528352 7.361659 6.474598 9 7 0 3.815257 4.274197 11.918045 10 6 0 3.051920 11.679439 5.526758 11 6 0 1.474349 12.097757 4.227893 12 6 0 -0.145480 10.401974 5.141274 13 6 0 -0.085826 9.166862 4.199560 14 6 0 -1.387690 8.318525 4.368458 15 6 0 -1.373733 7.096053 3.443588 16 6 0 -1.518340 7.871260 5.796136 17 6 0 -2.201460 7.295590 8.058543 18 6 0 -0.887474 7.036880 7.762691 19 6 0 3.017579 4.745694 11.214967 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089179 6.422548 10.051707 22 6 0 0.858104 5.860039 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254298 5.358978 8.967166 25 6 0 1.297603 5.920734 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026558 28 6 0 1.341938 9.809636 0.732620 29 6 0 0.382602 10.608168 0.125782 30 6 0 -0.760671 10.930800 0.851133 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019776 11.711751 6.008375 33 1 0 0.825619 12.483197 3.454287 34 1 0 0.860968 7.951810 5.348072 35 1 0 -2.244079 8.951518 4.121462 36 1 0 -2.739452 7.102575 8.976083 37 1 0 -0.985668 6.857101 10.482780 38 1 0 0.698387 5.840231 11.965568 39 1 0 3.167628 4.944031 8.553194 40 1 0 1.457858 5.943433 7.062751 41 1 0 1.969175 8.714701 2.472976 42 1 0 0.530394 10.966650 -0.887193 43 1 0 -1.543317 11.551547 0.427779 44 1 0 -0.972227 11.058486 4.867398 45 1 0 -0.283424 10.075671 6.173362 46 1 0 -0.493023 6.482791 3.647100 47 1 0 -2.268685 6.487750 3.597694 48 1 0 -1.344298 7.409091 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241268 4.794022 0.000000 5 N 5.410552 3.869595 5.494337 2.822014 0.000000 6 N 5.903546 5.169915 6.066636 3.049075 1.349048 7 N 7.600609 5.291525 5.338551 4.400531 2.190307 8 N 2.553942 5.228351 7.399423 2.732606 4.341736 9 N 9.345731 12.620653 13.038714 8.928113 10.060444 10 C 7.186170 5.817387 5.932484 3.982873 2.080086 11 C 6.561668 3.987714 5.025055 3.737055 1.345318 12 C 4.052620 3.007530 5.792421 2.422962 1.441628 13 C 4.016800 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985697 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198231 7.173796 2.924519 4.245057 17 C 1.715362 6.297661 9.523105 4.945672 5.866500 18 C 2.542094 6.307694 8.759633 4.032414 5.282366 19 C 8.185281 11.505857 12.148092 7.894878 9.063123 20 C 3.980492 7.581791 9.431820 4.690863 5.974306 21 C 4.701271 8.664637 10.770021 6.003680 6.946026 22 C 6.075833 9.885863 11.548664 6.882471 7.847673 23 C 6.760517 10.151413 11.123772 6.684768 7.900952 24 C 6.290485 9.250091 9.833371 5.536760 7.061168 25 C 4.973157 7.935805 8.917155 4.407180 6.050395 26 C 5.253348 2.376715 3.627328 2.356214 2.963609 27 C 6.423284 3.627202 2.350919 2.645233 3.575218 28 C 7.601749 4.083195 1.345368 4.031755 4.576938 29 C 7.845737 3.620655 2.355084 4.944347 5.053953 30 C 6.922775 2.347202 3.613452 4.795263 4.638890 31 C 5.590262 1.356292 4.072519 3.683151 3.632075 32 H 7.976568 6.891711 6.553109 4.702681 3.121997 33 H 6.739740 3.371359 4.819689 4.225101 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216575 35 H 2.857146 2.263691 6.242583 3.360547 4.109056 36 H 2.451843 7.209378 10.602738 6.007182 6.785037 37 H 4.427606 8.672802 11.300079 6.506771 7.189623 38 H 6.778053 10.746985 12.588987 7.901552 8.687670 39 H 7.115988 9.694375 9.672148 5.731801 7.401246 40 H 4.910686 7.321583 7.925064 3.572355 5.577238 41 H 6.562664 4.515304 2.593638 2.245985 3.690956 42 H 8.884601 4.509108 2.598153 5.988993 6.016777 43 H 7.363395 2.559503 4.513597 5.765325 5.376937 44 H 4.115151 2.312179 6.119310 3.364116 2.073144 45 H 3.468115 3.841207 6.736669 2.722466 2.044616 46 H 4.222897 4.648065 5.540265 2.598877 5.137941 47 H 3.519457 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373328 0.000000 9 N 9.058897 11.125142 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811669 0.000000 11 C 2.203812 1.321254 5.611517 11.217236 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270817 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021153 5.687490 15 C 5.701948 6.829593 3.157885 10.329807 6.703241 16 C 4.697467 6.389790 1.303871 8.880534 5.955005 17 C 5.975130 7.989151 2.304894 7.760505 7.295621 18 C 5.184264 7.302429 1.376093 6.856753 6.486261 19 C 8.127968 10.255593 6.472094 1.163149 8.968486 20 C 5.548385 7.778878 2.454813 5.389979 6.765630 21 C 6.433600 8.692740 3.724313 4.831485 7.614235 22 C 7.146315 9.399236 4.867688 3.508779 8.213935 23 C 7.079890 9.276824 5.075494 2.592391 8.043700 24 C 6.282672 8.422768 4.238722 3.510132 7.240224 25 C 5.466529 7.634850 2.858028 4.833092 6.560857 26 C 3.970473 4.236544 4.396730 11.259697 4.553492 27 C 4.302731 4.256874 5.161152 11.412800 4.605518 28 C 5.370630 4.787570 6.516202 12.722897 5.422542 29 C 6.071519 5.271225 7.188680 13.818819 6.119103 30 C 5.841227 5.250454 6.664541 13.701314 6.079291 31 C 4.860590 4.753973 5.332190 12.487253 5.347588 32 H 2.100277 2.150284 6.310795 9.501749 1.081547 33 H 3.231305 2.149673 6.098005 12.163914 3.146042 34 H 3.220335 4.959856 1.883495 8.088090 4.327519 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837849 8.880965 3.348658 7.721338 8.147731 37 H 6.795172 9.018834 4.065616 5.637398 8.007448 38 H 7.966353 10.206069 5.828411 3.488495 9.005207 39 H 6.557349 8.569954 4.881163 3.491464 7.385014 40 H 5.086992 7.131061 2.510441 5.649563 6.148339 41 H 4.084755 4.315105 4.907275 10.598841 4.391764 42 H 7.009719 5.978376 8.265160 14.817333 6.928559 43 H 6.645919 5.945727 7.426260 14.618493 6.865285 44 H 3.260386 3.971233 4.055447 10.893034 4.124815 45 H 2.520158 4.199225 2.741641 9.135517 3.756953 46 H 5.585001 6.840573 2.961149 9.583721 6.565432 47 H 6.613384 7.834646 3.474054 10.542410 7.680089 48 H 6.031487 6.810637 4.159027 11.274090 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158649 4.731505 4.782188 3.914760 4.692841 18 C 6.609499 4.329693 4.227927 3.662465 4.346792 19 C 10.259318 8.881903 8.854027 8.890794 9.230501 20 C 7.305626 5.296640 5.227191 4.916818 5.465515 21 C 8.280666 6.320708 6.463660 6.130267 6.765421 22 C 9.149042 7.396768 7.524668 7.324616 7.873634 23 C 9.148682 7.595586 7.557666 7.515907 7.905021 24 C 8.275275 6.769652 6.535001 6.570473 6.833005 25 C 7.311274 5.579268 5.285955 5.210503 5.525362 26 C 3.187479 2.502561 1.520227 2.534744 3.002296 27 C 3.547438 3.557401 2.528983 3.631943 3.689083 28 C 4.179708 4.690363 3.804121 4.784725 4.699760 29 C 4.498677 5.047429 4.346545 5.135825 5.140768 30 C 4.214215 4.366169 3.844328 4.425913 4.669256 31 C 3.565260 3.092213 2.557168 3.118703 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548029 33 H 1.080685 2.849639 3.519124 4.804054 5.818813 34 H 4.338192 2.656879 1.921419 2.480038 3.058312 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077949 5.685110 5.841077 4.953383 5.698572 37 H 8.522897 6.465580 6.754522 6.299390 7.053929 38 H 9.981501 8.251824 8.484830 8.258919 8.859735 39 H 8.529432 7.239269 6.882688 7.046286 7.166814 40 H 6.775868 5.112861 4.579445 4.582294 4.737592 41 H 3.843131 3.799798 2.721869 3.875352 3.838899 42 H 5.323022 6.092461 5.430839 6.189788 6.112519 43 H 4.883187 5.049010 4.694394 5.099569 5.382870 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750390 4.185518 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147988 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707900 27 C 4.869647 7.216407 6.519829 10.428450 7.313933 28 C 6.130064 8.517350 7.879108 11.761415 8.698706 29 C 6.577018 8.976594 8.525818 12.817243 9.498397 30 C 5.864121 8.199841 7.933998 12.646730 9.046242 31 C 4.513042 6.827966 6.574225 11.410093 7.713688 32 H 6.742785 7.899965 7.000939 8.754368 7.067406 33 H 5.678764 7.567935 7.152580 11.175947 7.999191 34 H 2.422470 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765446 4.026231 2.680695 4.594368 2.152491 41 H 4.890558 7.113834 6.241524 9.657877 6.846730 42 H 7.644975 10.048179 9.605932 13.832884 10.571233 43 H 6.508794 8.762128 8.637898 13.545658 9.826042 44 H 3.364402 5.084664 4.956129 9.801098 6.064943 45 H 2.554750 3.868026 3.482111 8.045065 4.412427 46 H 2.756352 4.800024 4.171414 8.521412 5.053212 47 H 2.703750 4.533905 4.422271 9.434098 5.598109 48 H 3.435149 5.727512 5.398277 10.192251 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953857 7.854236 6.653601 27 C 8.631959 9.526694 9.276600 8.065703 6.996296 28 C 10.018275 10.911242 10.636137 9.404706 8.362134 29 C 10.782670 11.776740 11.628587 10.451187 9.325328 30 C 10.267707 11.364891 11.380584 10.295884 9.077248 31 C 8.911578 10.035198 10.113272 9.079635 7.826278 32 H 7.823536 8.251832 7.974957 7.226970 6.743141 33 H 9.005235 9.959582 10.014580 9.120716 8.074690 34 H 5.036427 5.925829 5.772511 4.664975 3.476290 35 H 6.797579 8.063921 8.384218 7.524799 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577513 7.315510 6.349744 42 H 11.861377 12.843070 12.665592 11.468488 10.366068 43 H 11.001870 12.151916 12.250623 11.211196 9.959059 44 H 7.010617 8.165476 8.485956 7.726769 6.498296 45 H 5.331472 6.429951 6.739189 6.040908 4.859257 46 H 6.417609 7.396500 7.258846 6.092113 4.864796 47 H 6.812399 7.961410 8.093385 7.110748 5.799124 48 H 7.819728 8.912244 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430768 6.214696 7.003701 7.075288 33 H 3.018913 3.481531 3.849933 3.845900 3.420916 34 H 3.193004 3.611719 4.998524 5.878553 5.632633 35 H 2.760583 4.046866 5.008007 5.060573 4.100380 36 H 7.271944 8.291977 9.588565 10.018194 9.197048 37 H 8.273238 9.076811 10.449920 11.100003 10.460128 38 H 9.978299 10.545610 11.931029 12.767673 12.311515 39 H 8.081009 8.106314 9.389815 10.529012 10.516400 40 H 5.844104 6.074378 7.418322 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466088 5.684562 6.107402 5.411574 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010217 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384309 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954919 4.911327 0.000000 35 H 2.820578 7.100367 4.726619 3.485012 0.000000 36 H 7.826832 8.702813 8.494177 5.181378 5.218364 37 H 9.080448 8.285071 9.183323 5.565400 6.814436 38 H 10.967207 8.999696 10.797550 6.948126 8.936902 39 H 9.378636 7.280405 9.398025 4.963892 8.061438 40 H 7.076281 6.399111 7.495948 2.707393 5.603935 41 H 3.371094 5.068167 4.058602 3.174320 4.530464 42 H 3.392060 7.764008 4.608202 6.933763 6.070015 43 H 2.137565 7.881416 3.954691 6.553471 4.571052 44 H 2.792002 5.162236 2.694241 3.639105 2.571642 45 H 4.094196 4.606681 3.797305 2.549808 3.052570 46 H 4.261733 7.299521 6.146614 2.623856 3.063630 47 H 4.435728 8.523280 6.748382 3.873245 2.518946 48 H 3.082651 7.767276 5.619043 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999340 7.254192 5.385852 42 H 11.086351 12.184544 13.838420 11.504254 9.449577 43 H 9.710694 11.110888 13.067706 11.483668 9.191346 44 H 5.971063 7.013154 8.966892 8.252881 6.073603 45 H 4.767244 5.424336 7.242414 6.626243 4.571484 46 H 5.816238 6.863623 8.427886 6.311728 3.970329 47 H 5.433847 7.013341 8.901916 7.516219 5.117618 48 H 6.732685 8.112857 9.909473 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540848 7.162931 6.064426 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018019 4.917781 4.842365 48 H 3.562238 5.191769 4.590871 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372060502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828150863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000028 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1713 1444. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003229 -0.000001980 2 9 -0.000000568 -0.000001475 -0.000000941 3 9 0.000002330 0.000003042 0.000001450 4 8 0.000000682 0.000000907 0.000000333 5 7 -0.000002207 0.000000745 0.000001118 6 7 -0.000002351 0.000001374 0.000001432 7 7 -0.000002760 0.000002274 0.000002217 8 7 0.000000423 -0.000001055 -0.000000907 9 7 -0.000000059 0.000001708 0.000001095 10 6 -0.000002936 0.000002536 0.000002337 11 6 -0.000002468 0.000001185 0.000001448 12 6 -0.000001400 -0.000000316 0.000000166 13 6 0.000000101 -0.000000096 -0.000000081 14 6 0.000000838 -0.000001323 -0.000001082 15 6 0.000002445 -0.000001061 -0.000001319 16 6 0.000000531 -0.000001698 -0.000001170 17 6 -0.000000528 -0.000002855 -0.000001728 18 6 -0.000000038 -0.000001454 -0.000001010 19 6 -0.000000016 0.000001133 0.000000765 20 6 -0.000000050 -0.000000913 -0.000000594 21 6 -0.000000848 -0.000001370 -0.000000670 22 6 -0.000000874 -0.000000722 -0.000000273 23 6 0.000000034 0.000000411 0.000000332 24 6 0.000000777 0.000000960 0.000000477 25 6 0.000000707 0.000000306 -0.000000040 26 6 0.000000680 0.000000295 0.000000138 27 6 0.000001268 0.000001494 0.000000727 28 6 0.000001590 0.000001963 0.000000831 29 6 0.000001298 0.000001175 0.000000503 30 6 0.000000565 0.000000020 -0.000000111 31 6 0.000000335 -0.000000359 -0.000000400 32 1 -0.000003163 0.000003143 0.000002846 33 1 -0.000002355 0.000000900 0.000001110 34 1 0.000000532 0.000000515 0.000000140 35 1 0.000000410 -0.000002035 -0.000001402 36 1 -0.000000831 -0.000003497 -0.000002126 37 1 -0.000001471 -0.000002282 -0.000001129 38 1 -0.000001453 -0.000001092 -0.000000361 39 1 0.000001368 0.000001855 0.000000876 40 1 0.000001362 0.000000665 0.000000092 41 1 0.000001601 0.000002081 0.000001015 42 1 0.000001558 0.000001543 0.000000655 43 1 0.000000273 -0.000000577 -0.000000449 44 1 -0.000001871 -0.000001036 -0.000000169 45 1 -0.000001781 -0.000000709 -0.000000038 46 1 0.000002880 -0.000000338 -0.000000922 47 1 0.000002905 -0.000001901 -0.000001965 48 1 0.000002788 -0.000000835 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001452 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 0.000000047 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 36 DE= 1.36D-12 DEPred=-1.78D-11 R=-7.65D-02 Trust test=-7.65D-02 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00301 0.00330 0.00427 0.00838 Eigenvalues --- 0.00893 0.01049 0.01406 0.01531 0.01649 Eigenvalues --- 0.01804 0.01898 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02176 0.02189 Eigenvalues --- 0.02196 0.02204 0.02216 0.02219 0.02225 Eigenvalues --- 0.02229 0.02243 0.02249 0.02282 0.02427 Eigenvalues --- 0.02482 0.02530 0.02922 0.03301 0.04515 Eigenvalues --- 0.04798 0.04826 0.05159 0.05479 0.05543 Eigenvalues --- 0.05642 0.05967 0.06207 0.06669 0.06851 Eigenvalues --- 0.07658 0.08424 0.08456 0.09449 0.12493 Eigenvalues --- 0.15009 0.15592 0.15747 0.15899 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16023 0.16035 0.16160 0.16752 0.18459 Eigenvalues --- 0.19284 0.19429 0.20735 0.22048 0.22131 Eigenvalues --- 0.22596 0.22957 0.23357 0.23570 0.23929 Eigenvalues --- 0.24275 0.24671 0.24864 0.24976 0.25024 Eigenvalues --- 0.25091 0.25366 0.25844 0.25894 0.26721 Eigenvalues --- 0.28042 0.29219 0.30195 0.30401 0.30760 Eigenvalues --- 0.31477 0.33293 0.34431 0.34468 0.34532 Eigenvalues --- 0.34664 0.34763 0.34885 0.34993 0.35303 Eigenvalues --- 0.35360 0.35387 0.35417 0.35431 0.35475 Eigenvalues --- 0.35760 0.35918 0.35950 0.36496 0.36928 Eigenvalues --- 0.40343 0.41129 0.41883 0.42046 0.42301 Eigenvalues --- 0.43026 0.43813 0.45371 0.45829 0.46248 Eigenvalues --- 0.46440 0.46895 0.46998 0.47129 0.47378 Eigenvalues --- 0.47809 0.47880 0.49081 0.50768 0.52230 Eigenvalues --- 0.52466 0.53712 0.54214 0.55822 0.59345 Eigenvalues --- 0.64210 0.67560 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.90212720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59552345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.206813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701043 2 9 0 -2.023375 10.794032 2.825017 3 9 0 2.453623 9.489738 0.045720 4 8 0 1.048726 8.394755 4.496552 5 7 0 1.085635 11.151008 5.101072 6 7 0 2.099162 10.864259 5.943964 7 7 0 2.720120 12.465418 4.470016 8 7 0 -0.528353 7.361667 6.474603 9 7 0 3.815263 4.274207 11.918045 10 6 0 3.051931 11.679429 5.526758 11 6 0 1.474369 12.097743 4.227882 12 6 0 -0.145475 10.401981 5.141274 13 6 0 -0.085828 9.166868 4.199561 14 6 0 -1.387694 8.318534 4.368463 15 6 0 -1.373743 7.096062 3.443593 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201465 7.295580 8.058543 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017584 4.745702 11.214968 20 6 0 0.113072 6.454865 8.663756 21 6 0 -0.089200 6.422506 10.051705 22 6 0 0.858084 5.859999 10.892430 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254321 5.359026 8.967171 25 6 0 1.297623 5.920779 8.135312 26 6 0 0.057072 9.646513 2.764078 27 6 0 1.197636 9.329741 2.026557 28 6 0 1.341930 9.809624 0.732616 29 6 0 0.382597 10.608158 0.125777 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902509 10.449404 2.143534 32 1 0 4.019785 11.711737 6.008379 33 1 0 0.825645 12.483180 3.454270 34 1 0 0.860965 7.951816 5.348073 35 1 0 -2.244082 8.951529 4.121470 36 1 0 -2.739460 7.102560 8.976079 37 1 0 -0.985708 6.857022 10.482777 38 1 0 0.698351 5.840157 11.965562 39 1 0 3.167668 4.944116 8.553201 40 1 0 1.457894 5.943511 7.062760 41 1 0 1.969166 8.714692 2.472974 42 1 0 0.530388 10.966635 -0.887200 43 1 0 -1.543317 11.551548 0.427776 44 1 0 -0.972220 11.058497 4.867400 45 1 0 -0.283419 10.075679 6.173363 46 1 0 -0.493033 6.482799 3.647100 47 1 0 -2.268694 6.487761 3.597703 48 1 0 -1.344312 7.409100 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887540 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410566 3.869599 5.494342 2.822010 0.000000 6 N 5.903555 5.169920 6.066650 3.049077 1.349048 7 N 7.600623 5.291531 5.338548 4.400518 2.190307 8 N 2.553942 5.228355 7.399419 2.732607 4.341734 9 N 9.345732 12.620656 13.038709 8.928113 10.060437 10 C 7.186180 5.817393 5.932496 3.982868 2.080086 11 C 6.561684 3.987719 5.025049 3.737041 1.345318 12 C 4.052634 3.007534 5.792424 2.422961 1.441628 13 C 4.016805 2.879431 4.879288 1.404128 2.474239 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744851 3.805212 5.650128 2.943413 5.023780 16 C 1.736077 4.198237 7.173793 2.924519 4.245058 17 C 1.715362 6.297672 9.523104 4.945676 5.866514 18 C 2.542094 6.307702 8.759631 4.032417 5.282372 19 C 8.185282 11.505861 12.148087 7.894878 9.063117 20 C 3.980492 7.581797 9.431817 4.690865 5.974308 21 C 4.701270 8.664657 10.770033 6.003697 6.946059 22 C 6.075833 9.885881 11.548674 6.882485 7.847700 23 C 6.760518 10.151417 11.123768 6.684769 7.900949 24 C 6.290487 9.250082 9.833351 5.536745 7.061133 25 C 4.973159 7.935795 8.917135 4.407162 6.050359 26 C 5.253353 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645231 3.575221 28 C 7.601751 4.083195 1.345368 4.031753 4.576943 29 C 7.845741 3.620655 2.355084 4.944345 5.053959 30 C 6.922782 2.347202 3.613452 4.795263 4.638896 31 C 5.590270 1.356292 4.072519 3.683150 3.632079 32 H 7.976576 6.891717 6.553125 4.702678 3.121996 33 H 6.739759 3.371363 4.819670 4.225084 2.134065 34 H 4.087422 4.771103 5.746017 0.978028 3.216569 35 H 2.857147 2.263696 6.242583 3.360546 4.109056 36 H 2.451842 7.209391 10.602738 6.007187 6.785055 37 H 4.427605 8.672836 11.300104 6.506799 7.189682 38 H 6.778052 10.747010 12.589006 7.901573 8.687713 39 H 7.115990 9.694356 9.672114 5.731774 7.401187 40 H 4.910690 7.321561 7.925027 3.572316 5.577170 41 H 6.562663 4.515304 2.593638 2.245982 3.690957 42 H 8.884604 4.509107 2.598153 5.988992 6.016784 43 H 7.363404 2.559503 4.513597 5.765325 5.376943 44 H 4.115169 2.312184 6.119314 3.364116 2.073144 45 H 3.468131 3.841210 6.736671 2.722465 2.044615 46 H 4.222891 4.648064 5.540252 2.598877 5.137937 47 H 3.519443 4.381917 6.627875 3.930628 5.937804 48 H 4.645579 3.478846 4.927510 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058886 11.125125 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811652 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957995 3.464661 13 C 3.270819 4.339000 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701950 6.829586 3.157887 10.329811 6.703239 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975141 7.989165 2.304894 7.760507 7.295631 18 C 5.184266 7.302431 1.376093 6.856754 6.486262 19 C 8.127959 10.255577 6.472094 1.163149 8.968471 20 C 5.548385 7.778875 2.454813 5.389979 6.765627 21 C 6.433633 8.692774 3.724317 4.831485 7.614269 22 C 7.146342 9.399262 4.867691 3.508779 8.213961 23 C 7.079883 9.276812 5.075494 2.592391 8.043688 24 C 6.282630 8.422717 4.238719 3.510132 7.240173 25 C 5.466485 7.634801 2.858024 4.833092 6.560807 26 C 3.970480 4.236540 4.396730 11.259697 4.553496 27 C 4.302741 4.256868 5.161150 11.412797 4.605525 28 C 5.370643 4.787569 6.516200 12.722894 5.422552 29 C 6.071530 5.271228 7.188680 13.818817 6.119114 30 C 5.841237 5.250459 6.664542 13.701314 6.079301 31 C 4.860597 4.753975 5.332192 12.487253 5.347594 32 H 2.100277 2.150284 6.310788 9.501728 1.081547 33 H 3.231305 2.149673 6.098001 12.163903 3.146042 34 H 3.220332 4.959843 1.883494 8.088091 4.327511 35 H 5.083679 6.091979 3.317924 10.926097 6.120787 36 H 6.837862 8.880983 3.348658 7.721342 8.147745 37 H 6.795233 9.018900 4.065624 5.637397 8.007513 38 H 7.966399 10.206118 5.828416 3.488495 9.005256 39 H 6.557280 8.569871 4.881158 3.491465 7.384930 40 H 5.086914 7.130975 2.510433 5.649563 6.148252 41 H 4.084766 4.315096 4.907272 10.598837 4.391769 42 H 7.009731 5.978381 8.265160 14.817331 6.928572 43 H 6.645928 5.945735 7.426262 14.618494 6.865295 44 H 3.260384 3.971236 4.055449 10.893033 4.124815 45 H 2.520154 4.199225 2.741642 9.135516 3.756950 46 H 5.585002 6.840560 2.961153 9.583727 6.565427 47 H 6.613384 7.834640 3.474054 10.542412 7.680086 48 H 6.031492 6.810632 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808929 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731519 4.782194 3.914761 4.692835 18 C 6.609504 4.329700 4.227931 3.662466 4.346791 19 C 10.259307 8.881902 8.854027 8.890795 9.230504 20 C 7.305626 5.296645 5.227194 4.916819 5.465515 21 C 8.280699 6.320737 6.463677 6.130273 6.765418 22 C 9.149069 7.396791 7.524683 7.324620 7.873632 23 C 9.148674 7.595587 7.557667 7.515908 7.905024 24 C 8.275233 6.769630 6.534987 6.570470 6.833012 25 C 7.311233 5.579243 5.285940 5.210499 5.525370 26 C 3.187472 2.502562 1.520227 2.534744 3.002294 27 C 3.547429 3.557402 2.528983 3.631940 3.689078 28 C 4.179703 4.690366 3.804121 4.784723 4.699754 29 C 4.498677 5.047433 4.346545 5.135824 5.140763 30 C 4.214217 4.366172 3.844328 4.425914 4.669253 31 C 3.565259 3.092215 2.557169 3.118705 3.627274 32 H 3.130226 4.451598 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519114 4.804049 5.818802 34 H 4.338179 2.656877 1.921418 2.480037 3.058313 35 H 4.872049 2.747356 2.170375 1.093202 2.158649 36 H 8.077969 5.685127 5.841083 4.953382 5.698564 37 H 8.522960 6.465630 6.754552 6.299401 7.053923 38 H 9.981547 8.251859 8.484852 8.258926 8.859731 39 H 8.529363 7.239230 6.882664 7.046280 7.166825 40 H 6.775793 5.112813 4.579412 4.582285 4.737606 41 H 3.843118 3.799800 2.721869 3.875349 3.838894 42 H 5.323022 6.092465 5.430840 6.189787 6.112513 43 H 4.883192 5.049014 4.694394 5.099570 5.382867 44 H 2.734010 1.090654 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750390 4.185519 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712939 3.507813 2.173008 1.093032 48 H 5.769025 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850563 6.217655 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519829 10.428447 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698705 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864123 8.199848 7.934002 12.646730 9.046245 31 C 4.513045 6.827974 6.574230 11.410094 7.713692 32 H 6.742782 7.899973 7.000938 8.754349 7.067400 33 H 5.678765 7.567953 7.152586 11.175938 7.999193 34 H 2.422469 4.141953 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747237 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765441 4.026237 2.680696 4.594367 2.152491 41 H 4.890554 7.113834 6.241522 9.657873 6.846728 42 H 7.644975 10.048183 9.605934 13.832881 10.571233 43 H 6.508797 8.762136 8.637903 13.545658 9.826046 44 H 3.364408 5.084681 4.956138 9.801098 6.064949 45 H 2.554753 3.868043 3.482119 8.045064 4.412432 46 H 2.756353 4.800019 4.171414 8.521417 5.053215 47 H 2.703747 4.533893 4.422266 9.434099 5.598106 48 H 3.435149 5.727507 5.398276 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002744 8.953858 7.854222 6.653586 27 C 8.631974 9.526705 9.276598 8.065686 6.996278 28 C 10.018289 10.911254 10.636134 9.404688 8.362115 29 C 10.782686 11.776753 11.628586 10.451171 9.325311 30 C 10.267724 11.364906 11.380585 10.295871 9.077234 31 C 8.911596 10.035213 10.113274 9.079622 7.826265 32 H 7.823568 8.251858 7.974941 7.226912 6.743086 33 H 9.005269 9.959609 10.014574 9.120678 8.074653 34 H 5.036443 5.925842 5.772512 4.664962 3.476274 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959409 8.577510 7.315490 6.349723 42 H 11.861393 12.843084 12.665590 11.468472 10.366051 43 H 11.001888 12.151932 12.250625 11.211184 9.959046 44 H 7.010645 8.165499 8.485958 7.726749 6.498275 45 H 5.331504 6.429975 6.739190 6.040886 4.859231 46 H 6.417607 7.396499 7.258851 6.092124 4.864808 47 H 6.812385 7.961399 8.093385 7.110759 5.799136 48 H 7.819728 8.912244 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430778 6.214709 7.003715 7.075299 33 H 3.018898 3.481511 3.849916 3.845889 3.420910 34 H 3.193003 3.611716 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100383 36 H 7.271949 8.291979 9.588568 10.018199 9.197055 37 H 8.273268 9.076838 10.449947 11.100032 10.460159 38 H 9.978321 10.545630 11.931049 12.767695 12.311539 39 H 8.080983 8.106283 9.389784 10.528982 10.516375 40 H 5.844073 6.074342 7.418287 8.428340 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951901 4.023865 45 H 3.453019 4.466089 5.684564 6.107405 5.411577 46 H 3.330379 3.686407 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005105 5.436762 48 H 2.665498 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429092 4.954912 4.911313 0.000000 35 H 2.820581 7.100367 4.726620 3.485011 0.000000 36 H 7.826840 8.702825 8.494200 5.181382 5.218364 37 H 9.080479 8.285135 9.183385 5.565425 6.814447 38 H 10.967230 8.999745 10.797595 6.948144 8.936908 39 H 9.378613 7.280311 9.397961 4.963868 8.061430 40 H 7.076253 6.399019 7.495879 2.707354 5.603926 41 H 3.371094 5.068175 4.058581 3.174316 4.530463 42 H 3.392060 7.764024 4.608193 6.933761 6.070017 43 H 2.137565 7.881427 3.954691 6.553470 4.571056 44 H 2.792006 5.162235 2.694249 3.639104 2.571645 45 H 4.094198 4.606678 3.797308 2.549806 3.052569 46 H 4.261729 7.299517 6.146597 2.623858 3.063630 47 H 4.435729 8.523278 6.748374 3.873244 2.518947 48 H 3.082648 7.767279 5.619030 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962365 2.478615 0.000000 41 H 8.189048 8.737229 9.999358 7.254159 5.385813 42 H 11.086355 12.184574 13.838442 11.504224 9.449545 43 H 9.710703 11.110921 13.067730 11.483644 9.191320 44 H 5.971082 7.013204 8.966927 8.252845 6.073561 45 H 4.767263 5.424391 7.242451 6.626204 4.571434 46 H 5.816232 6.863618 8.427882 6.311743 3.970349 47 H 5.433832 7.013319 8.901899 7.516238 5.117644 48 H 6.732678 8.112855 9.909472 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948251 4.503279 0.000000 45 H 4.540848 7.162934 6.064429 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928891 6.018019 4.917785 4.842365 48 H 3.562237 5.191762 4.590866 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370710452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826800851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000003235 -0.000002143 2 9 -0.000000307 -0.000001576 -0.000000883 3 9 0.000002377 0.000003052 0.000001415 4 8 0.000000710 0.000000758 0.000000384 5 7 -0.000002091 0.000000902 0.000000819 6 7 -0.000002274 0.000001590 0.000001798 7 7 -0.000003111 0.000002466 0.000002413 8 7 0.000000435 -0.000000864 -0.000000678 9 7 0.000000021 0.000001675 0.000001160 10 6 -0.000002687 0.000002142 0.000002101 11 6 -0.000002401 0.000001279 0.000001422 12 6 -0.000001630 -0.000000565 0.000000020 13 6 0.000000235 -0.000000025 -0.000000173 14 6 0.000000806 -0.000001332 -0.000000991 15 6 0.000002477 -0.000001021 -0.000001239 16 6 0.000000235 -0.000001717 -0.000001364 17 6 -0.000000435 -0.000002702 -0.000001850 18 6 -0.000000043 -0.000001772 -0.000000955 19 6 -0.000000237 0.000001234 0.000000577 20 6 -0.000000012 -0.000000877 -0.000000526 21 6 -0.000000828 -0.000001363 -0.000000750 22 6 -0.000000553 -0.000000799 -0.000000339 23 6 -0.000000086 0.000000478 0.000000366 24 6 0.000000703 0.000000911 0.000000586 25 6 0.000000817 0.000000214 0.000000066 26 6 0.000000474 0.000000350 0.000000047 27 6 0.000001404 0.000001522 0.000000594 28 6 0.000001564 0.000001884 0.000001041 29 6 0.000001334 0.000001222 0.000000399 30 6 0.000000613 0.000000026 -0.000000150 31 6 0.000000024 -0.000000376 -0.000000137 32 1 -0.000003145 0.000003169 0.000002853 33 1 -0.000002315 0.000000852 0.000001192 34 1 0.000000599 0.000000436 0.000000294 35 1 0.000000391 -0.000001943 -0.000001441 36 1 -0.000000748 -0.000003483 -0.000002097 37 1 -0.000001478 -0.000002213 -0.000001136 38 1 -0.000001439 -0.000001051 -0.000000401 39 1 0.000001304 0.000001829 0.000000894 40 1 0.000001320 0.000000620 0.000000083 41 1 0.000001564 0.000002117 0.000000979 42 1 0.000001550 0.000001555 0.000000648 43 1 0.000000258 -0.000000573 -0.000000453 44 1 -0.000001949 -0.000000995 -0.000000305 45 1 -0.000001799 -0.000000690 0.000000020 46 1 0.000002866 -0.000000356 -0.000000940 47 1 0.000002889 -0.000001929 -0.000001987 48 1 0.000002791 -0.000000826 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000075 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 37 DE= -1.82D-12 DEPred=-1.21D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00317 0.00357 0.00489 0.00828 Eigenvalues --- 0.00885 0.01039 0.01415 0.01531 0.01649 Eigenvalues --- 0.01805 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02190 Eigenvalues --- 0.02196 0.02204 0.02216 0.02220 0.02225 Eigenvalues --- 0.02231 0.02243 0.02249 0.02281 0.02426 Eigenvalues --- 0.02483 0.02535 0.02920 0.03303 0.04510 Eigenvalues --- 0.04808 0.04854 0.05160 0.05476 0.05541 Eigenvalues --- 0.05643 0.05965 0.06315 0.06656 0.06840 Eigenvalues --- 0.07527 0.08425 0.08449 0.09438 0.12471 Eigenvalues --- 0.14903 0.15564 0.15730 0.15896 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16020 0.16033 0.16154 0.16736 0.18451 Eigenvalues --- 0.19263 0.19426 0.20864 0.22050 0.22143 Eigenvalues --- 0.22653 0.22956 0.23347 0.23572 0.23929 Eigenvalues --- 0.24262 0.24675 0.24863 0.24974 0.25025 Eigenvalues --- 0.25092 0.25345 0.25839 0.25917 0.26710 Eigenvalues --- 0.27851 0.29217 0.30188 0.30392 0.30737 Eigenvalues --- 0.31283 0.33291 0.34422 0.34468 0.34532 Eigenvalues --- 0.34661 0.34755 0.34883 0.34977 0.35304 Eigenvalues --- 0.35360 0.35388 0.35420 0.35429 0.35474 Eigenvalues --- 0.35752 0.35915 0.35950 0.36484 0.36932 Eigenvalues --- 0.40351 0.41057 0.41899 0.42045 0.42307 Eigenvalues --- 0.42991 0.43732 0.45372 0.45776 0.46267 Eigenvalues --- 0.46464 0.46895 0.46989 0.47121 0.47375 Eigenvalues --- 0.47802 0.47870 0.48986 0.50754 0.52224 Eigenvalues --- 0.52459 0.53742 0.54206 0.55791 0.59326 Eigenvalues --- 0.64084 0.67530 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.03151683D-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= 2.49000572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 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D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.709324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995930 7.980042 6.701042 2 9 0 -2.023377 10.794018 2.825016 3 9 0 2.453639 9.489764 0.045729 4 8 0 1.048731 8.394751 4.496552 5 7 0 1.085623 11.151010 5.101073 6 7 0 2.099157 10.864262 5.943958 7 7 0 2.720090 12.465447 4.470028 8 7 0 -0.528352 7.361656 6.474597 9 7 0 3.815255 4.274191 11.918043 10 6 0 3.051916 11.679446 5.526757 11 6 0 1.474342 12.097761 4.227895 12 6 0 -0.145481 10.401972 5.141274 13 6 0 -0.085825 9.166861 4.199560 14 6 0 -1.387689 8.318522 4.368457 15 6 0 -1.373730 7.096050 3.443588 16 6 0 -1.518340 7.871258 5.796136 17 6 0 -2.201458 7.295594 8.058545 18 6 0 -0.887474 7.036881 7.762691 19 6 0 3.017578 4.745689 11.214965 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089172 6.422560 10.051708 22 6 0 0.858110 5.860049 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254291 5.358962 8.967164 25 6 0 1.297596 5.920720 8.135304 26 6 0 0.057077 9.646510 2.764079 27 6 0 1.197645 9.329749 2.026560 28 6 0 1.341941 9.809639 0.732623 29 6 0 0.382605 10.608169 0.125784 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902508 10.449399 2.143535 32 1 0 4.019772 11.711759 6.008372 33 1 0 0.825609 12.483201 3.454291 34 1 0 0.860969 7.951809 5.348072 35 1 0 -2.244079 8.951514 4.121460 36 1 0 -2.739449 7.102582 8.976085 37 1 0 -0.985656 6.857124 10.482782 38 1 0 0.698398 5.840251 11.965569 39 1 0 3.167615 4.944005 8.553190 40 1 0 1.457846 5.943410 7.062748 41 1 0 1.969178 8.714704 2.472978 42 1 0 0.530397 10.966652 -0.887191 43 1 0 -1.543316 11.551545 0.427778 44 1 0 -0.972230 11.058483 4.867399 45 1 0 -0.283425 10.075669 6.173363 46 1 0 -0.493020 6.482789 3.647101 47 1 0 -2.268681 6.487747 3.597693 48 1 0 -1.344293 7.409087 2.396671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887525 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625045 4.241269 4.794022 0.000000 5 N 5.410547 3.869594 5.494335 2.822015 0.000000 6 N 5.903542 5.169914 6.066631 3.049075 1.349048 7 N 7.600603 5.291523 5.338549 4.400535 2.190307 8 N 2.553942 5.228351 7.399423 2.732606 4.341738 9 N 9.345730 12.620653 13.038713 8.928112 10.060448 10 C 7.186166 5.817386 5.932479 3.982875 2.080086 11 C 6.561661 3.987712 5.025056 3.737058 1.345318 12 C 4.052614 3.007531 5.792420 2.422962 1.441628 13 C 4.016798 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985697 5.900304 2.440975 3.831056 15 C 3.744861 3.805212 5.650138 2.943412 5.023781 16 C 1.736077 4.198230 7.173796 2.924519 4.245057 17 C 1.715362 6.297658 9.523105 4.945671 5.866496 18 C 2.542094 6.307693 8.759633 4.032414 5.282365 19 C 8.185281 11.505857 12.148091 7.894877 9.063127 20 C 3.980492 7.581790 9.431819 4.690862 5.974307 21 C 4.701271 8.664633 10.770016 6.003675 6.946018 22 C 6.075834 9.885860 11.548659 6.882466 7.847667 23 C 6.760517 10.151413 11.123771 6.684768 7.900955 24 C 6.290484 9.250095 9.833375 5.536764 7.061180 25 C 4.973156 7.935808 8.917159 4.407185 6.050407 26 C 5.253346 2.376715 3.627328 2.356214 2.963608 27 C 6.423283 3.627202 2.350919 2.645233 3.575216 28 C 7.601749 4.083195 1.345368 4.031755 4.576936 29 C 7.845736 3.620655 2.355084 4.944347 5.053951 30 C 6.922774 2.347202 3.613452 4.795263 4.638888 31 C 5.590260 1.356292 4.072519 3.683151 3.632073 32 H 7.976565 6.891709 6.553103 4.702683 3.121996 33 H 6.739733 3.371357 4.819693 4.225105 2.134065 34 H 4.087419 4.771102 5.746020 0.978028 3.216577 35 H 2.857146 2.263691 6.242583 3.360547 4.109056 36 H 2.451844 7.209376 10.602738 6.007181 6.785032 37 H 4.427607 8.672795 11.300071 6.506763 7.189607 38 H 6.778054 10.746980 12.588980 7.901545 8.687659 39 H 7.115987 9.694382 9.672155 5.731809 7.401265 40 H 4.910685 7.321590 7.925073 3.572367 5.577259 41 H 6.562664 4.515304 2.593638 2.245984 3.690954 42 H 8.884600 4.509108 2.598153 5.988993 6.016775 43 H 7.363393 2.559503 4.513597 5.765325 5.376935 44 H 4.115144 2.312180 6.119310 3.364116 2.073144 45 H 3.468110 3.841208 6.736668 2.722465 2.044616 46 H 4.222900 4.648065 5.540268 2.598877 5.137941 47 H 3.519462 4.381914 6.627885 3.930628 5.937806 48 H 4.645590 3.478849 4.927518 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373332 0.000000 9 N 9.058903 11.125151 7.617772 0.000000 10 C 1.321489 1.358154 5.688588 9.811678 0.000000 11 C 2.203812 1.321254 5.611520 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339007 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701948 6.829594 3.157884 10.329803 6.703242 16 C 4.697468 6.389790 1.303872 8.880533 5.955006 17 C 5.975128 7.989147 2.304894 7.760505 7.295618 18 C 5.184264 7.302430 1.376093 6.856752 6.486263 19 C 8.127973 10.255601 6.472093 1.163149 8.968494 20 C 5.548388 7.778881 2.454813 5.389978 6.765634 21 C 6.433592 8.692732 3.724312 4.831485 7.614228 22 C 7.146310 9.399231 4.867687 3.508778 8.213930 23 C 7.079896 9.276831 5.075493 2.592391 8.043707 24 C 6.282688 8.422786 4.238723 3.510132 7.240244 25 C 5.466544 7.634867 2.858029 4.833092 6.560875 26 C 3.970471 4.236544 4.396730 11.259697 4.553490 27 C 4.302727 4.256874 5.161152 11.412799 4.605515 28 C 5.370626 4.787568 6.516202 12.722896 5.422537 29 C 6.071514 5.271222 7.188681 13.818819 6.119098 30 C 5.841224 5.250451 6.664541 13.701314 6.079287 31 C 4.860588 4.753971 5.332190 12.487253 5.347586 32 H 2.100277 2.150284 6.310800 9.501760 1.081547 33 H 3.231305 2.149673 6.098007 12.163919 3.146042 34 H 3.220337 4.959861 1.883495 8.088089 4.327522 35 H 5.083679 6.091978 3.317925 10.926096 6.120787 36 H 6.837846 8.880959 3.348658 7.721337 8.147727 37 H 6.795156 9.018817 4.065614 5.637398 8.007432 38 H 7.966343 10.206057 5.828410 3.488495 9.005196 39 H 6.557373 8.569982 4.881164 3.491464 7.385043 40 H 5.087018 7.131088 2.510443 5.649563 6.148369 41 H 4.084751 4.315106 4.907276 10.598840 4.391762 42 H 7.009714 5.978372 8.265161 14.817333 6.928554 43 H 6.645916 5.945723 7.426261 14.618493 6.865282 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520159 4.199225 2.741642 9.135517 3.756953 46 H 5.585001 6.840576 2.961147 9.583716 6.565433 47 H 6.613384 7.834648 3.474053 10.542406 7.680090 48 H 6.031486 6.810638 4.159025 11.274087 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320406 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808938 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158645 4.731500 4.782186 3.914761 4.692843 18 C 6.609498 4.329690 4.227926 3.662465 4.346792 19 C 10.259323 8.881903 8.854027 8.890793 9.230498 20 C 7.305628 5.296639 5.227191 4.916818 5.465514 21 C 8.280658 6.320700 6.463655 6.130266 6.765422 22 C 9.149037 7.396762 7.524664 7.324614 7.873634 23 C 9.148686 7.595587 7.557666 7.515906 7.905018 24 C 8.275289 6.769660 6.535005 6.570473 6.833001 25 C 7.311288 5.579275 5.285960 5.210504 5.525358 26 C 3.187480 2.502561 1.520227 2.534744 3.002297 27 C 3.547439 3.557400 2.528983 3.631943 3.689085 28 C 4.179708 4.690362 3.804121 4.784726 4.699762 29 C 4.498676 5.047429 4.346545 5.135825 5.140770 30 C 4.214213 4.366169 3.844328 4.425914 4.669258 31 C 3.565258 3.092213 2.557169 3.118703 3.627276 32 H 3.130226 4.451599 5.157930 6.591207 7.548030 33 H 1.080685 2.849639 3.519126 4.804054 5.818814 34 H 4.338196 2.656879 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077943 5.685105 5.841075 4.953383 5.698575 37 H 8.522880 6.465566 6.754514 6.299388 7.053931 38 H 9.981490 8.251814 8.484824 8.258917 8.859736 39 H 8.529454 7.239281 6.882695 7.046287 7.166809 40 H 6.775891 5.112875 4.579454 4.582295 4.737586 41 H 3.843133 3.799798 2.721869 3.875353 3.838900 42 H 5.323020 6.092461 5.430839 6.189789 6.112520 43 H 4.883184 5.049010 4.694394 5.099569 5.382871 44 H 2.734004 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977938 4.208721 2.770426 2.165804 1.092317 47 H 6.773451 4.712938 3.507814 2.173008 1.093032 48 H 5.769033 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610850 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942654 3.759900 2.451800 2.424431 25 C 4.147988 3.760260 2.481771 3.717976 1.402733 26 C 3.850562 6.217649 5.717383 10.207845 6.707899 27 C 4.869648 7.216407 6.519828 10.428449 7.313932 28 C 6.130065 8.517349 7.879108 11.761414 8.698705 29 C 6.577018 8.976594 8.525817 12.817243 9.498397 30 C 5.864120 8.199840 7.933998 12.646729 9.046241 31 C 4.513042 6.827964 6.574224 11.410093 7.713688 32 H 6.742787 7.899964 7.000942 8.754378 7.067411 33 H 5.678763 7.567930 7.152578 11.175951 7.999192 34 H 2.422470 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863005 5.078586 4.648774 2.672090 3.409155 39 H 6.174815 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594367 2.152491 41 H 4.890558 7.113834 6.241523 9.657876 6.846730 42 H 7.644975 10.048179 9.605932 13.832883 10.571232 43 H 6.508794 8.762127 8.637897 13.545657 9.826041 44 H 3.364400 5.084658 4.956126 9.801099 6.064941 45 H 2.554749 3.868020 3.482108 8.045065 4.412426 46 H 2.756353 4.800026 4.171414 8.521407 5.053211 47 H 2.703751 4.533910 4.422272 9.434095 5.598108 48 H 3.435150 5.727515 5.398277 10.192248 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970243 9.002727 8.953857 7.854240 6.653605 27 C 8.631955 9.526689 9.276599 8.065707 6.996301 28 C 10.018270 10.911238 10.636136 9.404710 8.362138 29 C 10.782665 11.776735 11.628586 10.451191 9.325332 30 C 10.267702 11.364888 11.380584 10.295888 9.077252 31 C 8.911574 10.035194 10.113272 9.079638 7.826282 32 H 7.823530 8.251828 7.974966 7.226991 6.743161 33 H 9.005227 9.959576 10.014583 9.120728 8.074702 34 H 5.036423 5.925825 5.772510 4.664979 3.476295 35 H 6.797578 8.063920 8.384217 7.524800 6.151432 36 H 2.939959 4.261304 5.278574 5.289398 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180946 8.959395 8.577512 7.315514 6.349748 42 H 11.861373 12.843066 12.665591 11.468492 10.366072 43 H 11.001866 12.151912 12.250623 11.211200 9.959063 44 H 7.010609 8.165470 8.485956 7.726775 6.498302 45 H 5.331464 6.429944 6.739189 6.040915 4.859264 46 H 6.417610 7.396499 7.258843 6.092107 4.864791 47 H 6.812402 7.961411 8.093382 7.110742 5.799118 48 H 7.819728 8.912243 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214690 7.003695 7.075284 33 H 3.018915 3.481534 3.849936 3.845901 3.420915 34 H 3.193004 3.611719 4.998524 5.878553 5.632633 35 H 2.760583 4.046867 5.008007 5.060573 4.100379 36 H 7.271942 8.291977 9.588565 10.018193 9.197046 37 H 8.273230 9.076803 10.449912 11.099995 10.460120 38 H 9.978293 10.545603 11.931022 12.767666 12.311509 39 H 8.081016 8.106321 9.389822 10.529018 10.516407 40 H 5.844113 6.074387 7.418331 8.428380 8.269221 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023861 45 H 3.453018 4.466087 5.684561 6.107402 5.411575 46 H 3.330385 3.686418 4.788444 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005110 5.436764 48 H 2.665499 3.207393 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954922 4.911331 0.000000 35 H 2.820577 7.100367 4.726617 3.485012 0.000000 36 H 7.826830 8.702810 8.494169 5.181377 5.218364 37 H 9.080440 8.285055 9.183306 5.565393 6.814434 38 H 10.967201 8.999685 10.797538 6.948120 8.936900 39 H 9.378643 7.280438 9.398045 4.963898 8.061439 40 H 7.076288 6.399143 7.495969 2.707405 5.603937 41 H 3.371094 5.068164 4.058607 3.174319 4.530464 42 H 3.392060 7.764002 4.608203 6.933763 6.070015 43 H 2.137565 7.881411 3.954689 6.553471 4.571052 44 H 2.792003 5.162236 2.694239 3.639105 2.571641 45 H 4.094197 4.606682 3.797304 2.549808 3.052571 46 H 4.261735 7.299522 6.146617 2.623854 3.063630 47 H 4.435728 8.523281 6.748382 3.873244 2.518946 48 H 3.082652 7.767275 5.619045 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325118 0.000000 38 H 4.727504 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737196 9.999333 7.254199 5.385863 42 H 11.086350 12.184536 13.838413 11.504260 9.449585 43 H 9.710693 11.110881 13.067700 11.483675 9.191353 44 H 5.971056 7.013139 8.966882 8.252892 6.073615 45 H 4.767238 5.424321 7.242403 6.626254 4.571498 46 H 5.816241 6.863625 8.427885 6.311721 3.970321 47 H 5.433852 7.013347 8.901920 7.516210 5.117608 48 H 6.732688 8.112858 9.909473 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540847 7.162931 6.064427 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917700 6.928897 6.018020 4.917780 4.842366 48 H 3.562239 5.191771 4.590872 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372399104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828489427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000030 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2401 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2430 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 -0.000003201 -0.000001994 2 9 -0.000000512 -0.000001493 -0.000000948 3 9 0.000002386 0.000003021 0.000001413 4 8 0.000000695 0.000000899 0.000000364 5 7 -0.000002170 0.000000810 0.000001165 6 7 -0.000002408 0.000001438 0.000001395 7 7 -0.000002703 0.000002387 0.000002201 8 7 0.000000326 -0.000001018 -0.000000874 9 7 -0.000000061 0.000001713 0.000001092 10 6 -0.000002931 0.000002414 0.000002366 11 6 -0.000002574 0.000001036 0.000001453 12 6 -0.000001363 -0.000000325 0.000000129 13 6 0.000000047 -0.000000036 -0.000000124 14 6 0.000000846 -0.000001316 -0.000001081 15 6 0.000002451 -0.000001053 -0.000001317 16 6 0.000000671 -0.000001775 -0.000001074 17 6 -0.000000458 -0.000002860 -0.000001747 18 6 0.000000025 -0.000001465 -0.000001094 19 6 0.000000060 0.000001082 0.000000836 20 6 -0.000000070 -0.000000898 -0.000000626 21 6 -0.000000839 -0.000001372 -0.000000681 22 6 -0.000000912 -0.000000702 -0.000000272 23 6 0.000000001 0.000000432 0.000000313 24 6 0.000000762 0.000000975 0.000000424 25 6 0.000000693 0.000000310 -0.000000042 26 6 0.000000655 0.000000288 0.000000122 27 6 0.000001262 0.000001490 0.000000751 28 6 0.000001529 0.000001978 0.000000881 29 6 0.000001306 0.000001181 0.000000475 30 6 0.000000557 0.000000014 -0.000000074 31 6 0.000000313 -0.000000363 -0.000000371 32 1 -0.000003130 0.000003157 0.000002853 33 1 -0.000002342 0.000000922 0.000001108 34 1 0.000000538 0.000000492 0.000000147 35 1 0.000000404 -0.000002029 -0.000001408 36 1 -0.000000848 -0.000003496 -0.000002111 37 1 -0.000001482 -0.000002295 -0.000001130 38 1 -0.000001460 -0.000001102 -0.000000359 39 1 0.000001376 0.000001863 0.000000875 40 1 0.000001365 0.000000674 0.000000113 41 1 0.000001598 0.000002084 0.000001002 42 1 0.000001556 0.000001545 0.000000649 43 1 0.000000275 -0.000000579 -0.000000450 44 1 -0.000001878 -0.000001036 -0.000000174 45 1 -0.000001772 -0.000000710 -0.000000062 46 1 0.000002874 -0.000000336 -0.000000923 47 1 0.000002899 -0.000001909 -0.000001966 48 1 0.000002788 -0.000000836 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001452 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 0.000000053 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 38 DE= 4.27D-11 DEPred=-2.71D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00298 0.00331 0.00428 0.00839 Eigenvalues --- 0.00891 0.01049 0.01414 0.01543 0.01650 Eigenvalues --- 0.01805 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02176 0.02190 Eigenvalues --- 0.02196 0.02204 0.02217 0.02221 0.02227 Eigenvalues --- 0.02229 0.02243 0.02250 0.02284 0.02428 Eigenvalues --- 0.02483 0.02534 0.02925 0.03304 0.04517 Eigenvalues --- 0.04805 0.04826 0.05158 0.05487 0.05544 Eigenvalues --- 0.05642 0.05966 0.06223 0.06671 0.06851 Eigenvalues --- 0.07675 0.08423 0.08457 0.09446 0.12503 Eigenvalues --- 0.15043 0.15601 0.15756 0.15901 0.15997 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16011 Eigenvalues --- 0.16024 0.16033 0.16163 0.16767 0.18459 Eigenvalues --- 0.19291 0.19444 0.20722 0.22049 0.22125 Eigenvalues --- 0.22606 0.22962 0.23365 0.23572 0.23930 Eigenvalues --- 0.24290 0.24672 0.24873 0.24982 0.25024 Eigenvalues --- 0.25091 0.25360 0.25843 0.25909 0.26743 Eigenvalues --- 0.28066 0.29220 0.30197 0.30414 0.30772 Eigenvalues --- 0.31465 0.33292 0.34430 0.34469 0.34535 Eigenvalues --- 0.34660 0.34767 0.34883 0.34992 0.35305 Eigenvalues --- 0.35360 0.35388 0.35418 0.35431 0.35476 Eigenvalues --- 0.35760 0.35918 0.35953 0.36491 0.36927 Eigenvalues --- 0.40306 0.41072 0.41903 0.42087 0.42302 Eigenvalues --- 0.43019 0.43793 0.45372 0.45868 0.46281 Eigenvalues --- 0.46458 0.46899 0.46997 0.47134 0.47379 Eigenvalues --- 0.47802 0.47875 0.49106 0.50781 0.52218 Eigenvalues --- 0.52473 0.53718 0.54221 0.55836 0.59346 Eigenvalues --- 0.64266 0.67568 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.92793688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60965955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 -0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 -0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00001 0.00001 0.09635 D14 -1.56357 0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 0.00000 0.00000 -0.00002 -0.00002 2.57986 D16 0.53034 -0.00000 0.00000 -0.00002 -0.00002 0.53033 D17 1.46813 -0.00000 0.00000 -0.00002 -0.00002 1.46811 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13833 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0.00002 0.00002 -1.81057 D66 1.33003 -0.00000 0.00000 0.00001 0.00001 1.33004 D67 0.27590 0.00000 0.00000 0.00002 0.00002 0.27592 D68 -2.86667 -0.00000 0.00000 0.00001 0.00001 -2.86666 D69 -0.01414 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10004 -0.00000 0.00000 0.00000 0.00000 3.10004 D72 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02902 D73 2.85495 0.00000 0.00000 0.00005 0.00005 2.85500 D74 -0.28478 0.00000 0.00000 0.00005 0.00005 -0.28473 D75 -0.29977 0.00000 0.00000 0.00005 0.00005 -0.29972 D76 2.84369 0.00000 0.00000 0.00005 0.00005 2.84373 D77 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02983 0.00000 0.00000 0.00000 0.00000 -0.02983 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D81 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D82 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00071 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000038 0.000004 NO Predicted change in Energy=-2.340456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980033 6.701043 2 9 0 -2.023374 10.794034 2.825019 3 9 0 2.453619 9.489734 0.045716 4 8 0 1.048726 8.394756 4.496551 5 7 0 1.085637 11.151007 5.101073 6 7 0 2.099161 10.864259 5.943969 7 7 0 2.720126 12.465412 4.470018 8 7 0 -0.528353 7.361668 6.474603 9 7 0 3.815263 4.274211 11.918046 10 6 0 3.051933 11.679425 5.526763 11 6 0 1.474374 12.097739 4.227881 12 6 0 -0.145475 10.401982 5.141274 13 6 0 -0.085828 9.166869 4.199561 14 6 0 -1.387694 8.318535 4.368463 15 6 0 -1.373743 7.096063 3.443592 16 6 0 -1.518342 7.871268 5.796141 17 6 0 -2.201466 7.295579 8.058542 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017585 4.745705 11.214968 20 6 0 0.113072 6.454865 8.663756 21 6 0 -0.089203 6.422501 10.051704 22 6 0 0.858081 5.859995 10.892430 23 6 0 2.036351 5.324099 10.351618 24 6 0 2.254324 5.359034 8.967172 25 6 0 1.297626 5.920786 8.135312 26 6 0 0.057072 9.646513 2.764078 27 6 0 1.197634 9.329740 2.026555 28 6 0 1.341927 9.809622 0.732614 29 6 0 0.382594 10.608157 0.125776 30 6 0 -0.760674 10.930799 0.851130 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019786 11.711734 6.008386 33 1 0 0.825653 12.483175 3.454266 34 1 0 0.860965 7.951817 5.348073 35 1 0 -2.244082 8.951531 4.121470 36 1 0 -2.739461 7.102559 8.976079 37 1 0 -0.985714 6.857012 10.482776 38 1 0 0.698345 5.840149 11.965561 39 1 0 3.167674 4.944128 8.553203 40 1 0 1.457900 5.943521 7.062761 41 1 0 1.969164 8.714691 2.472972 42 1 0 0.530384 10.966634 -0.887201 43 1 0 -1.543318 11.551549 0.427776 44 1 0 -0.972218 11.058499 4.867400 45 1 0 -0.283420 10.075680 6.173362 46 1 0 -0.493033 6.482801 3.647099 47 1 0 -2.268695 6.487762 3.597703 48 1 0 -1.344314 7.409101 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887540 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410567 3.869599 5.494345 2.822008 0.000000 6 N 5.903554 5.169920 6.066658 3.049077 1.349048 7 N 7.600624 5.291533 5.338551 4.400514 2.190307 8 N 2.553942 5.228354 7.399419 2.732607 4.341732 9 N 9.345731 12.620655 13.038710 8.928113 10.060433 10 C 7.186179 5.817395 5.932503 3.982867 2.080086 11 C 6.561686 3.987720 5.025048 3.737037 1.345318 12 C 4.052636 3.007532 5.792425 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985700 5.900299 2.440975 3.831055 15 C 3.744850 3.805212 5.650126 2.943414 5.023780 16 C 1.736077 4.198236 7.173792 2.924520 4.245058 17 C 1.715362 6.297672 9.523104 4.945677 5.866515 18 C 2.542094 6.307701 8.759632 4.032418 5.282371 19 C 8.185282 11.505859 12.148088 7.894878 9.063114 20 C 3.980492 7.581796 9.431818 4.690865 5.974307 21 C 4.701270 8.664658 10.770035 6.003698 6.946062 22 C 6.075833 9.885881 11.548677 6.882486 7.847701 23 C 6.760518 10.151416 11.123769 6.684769 7.900946 24 C 6.290487 9.250080 9.833350 5.536743 7.061127 25 C 4.973160 7.935793 8.917134 4.407160 6.050352 26 C 5.253353 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601751 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922782 2.347202 3.613452 4.795263 4.638898 31 C 5.590270 1.356292 4.072519 3.683150 3.632080 32 H 7.976574 6.891718 6.553136 4.702678 3.121996 33 H 6.739763 3.371365 4.819665 4.225079 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216567 35 H 2.857147 2.263695 6.242582 3.360547 4.109057 36 H 2.451842 7.209390 10.602738 6.007187 6.785055 37 H 4.427604 8.672838 11.300108 6.506803 7.189688 38 H 6.778052 10.747011 12.589009 7.901575 8.687716 39 H 7.115990 9.694352 9.672111 5.731770 7.401177 40 H 4.910691 7.321557 7.925023 3.572310 5.577159 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363403 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312183 6.119315 3.364116 2.073145 45 H 3.468132 3.841208 6.736672 2.722465 2.044615 46 H 4.222891 4.648063 5.540250 2.598877 5.137936 47 H 3.519442 4.381918 6.627873 3.930628 5.937804 48 H 4.645579 3.478846 4.927508 3.332812 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373318 0.000000 9 N 9.058882 11.125117 7.617773 0.000000 10 C 1.321489 1.358154 5.688574 9.811645 0.000000 11 C 2.203812 1.321254 5.611510 11.217218 2.085850 12 C 2.428252 3.594440 3.341836 9.957994 3.464661 13 C 3.270820 4.338999 2.937753 9.936379 4.233196 14 C 4.595768 5.837901 2.467770 10.021154 5.687489 15 C 5.701951 6.829585 3.157888 10.329812 6.703239 16 C 4.697465 6.389787 1.303871 8.880534 5.955001 17 C 5.975138 7.989164 2.304894 7.760507 7.295629 18 C 5.184264 7.302429 1.376093 6.856754 6.486259 19 C 8.127954 10.255570 6.472094 1.163149 8.968463 20 C 5.548381 7.778871 2.454813 5.389979 6.765623 21 C 6.433633 8.692775 3.724318 4.831484 7.614268 22 C 7.146342 9.399262 4.867691 3.508778 8.213960 23 C 7.079879 9.276806 5.075494 2.592391 8.043681 24 C 6.282622 8.422706 4.238719 3.510132 7.240162 25 C 5.466477 7.634790 2.858023 4.833092 6.560796 26 C 3.970483 4.236541 4.396730 11.259696 4.553499 27 C 4.302747 4.256870 5.161150 11.412798 4.605530 28 C 5.370650 4.787572 6.516200 12.722895 5.422559 29 C 6.071536 5.271232 7.188680 13.818817 6.119121 30 C 5.841241 5.250463 6.664542 13.701314 6.079306 31 C 4.860600 4.753977 5.332191 12.487253 5.347598 32 H 2.100277 2.150284 6.310784 9.501718 1.081547 33 H 3.231305 2.149673 6.098000 12.163898 3.146042 34 H 3.220332 4.959839 1.883494 8.088091 4.327509 35 H 5.083679 6.091979 3.317924 10.926096 6.120787 36 H 6.837860 8.880983 3.348658 7.721342 8.147743 37 H 6.795237 9.018906 4.065625 5.637397 8.007517 38 H 7.966401 10.206120 5.828416 3.488495 9.005257 39 H 6.557268 8.569855 4.881157 3.491465 7.384914 40 H 5.086901 7.130960 2.510432 5.649563 6.148238 41 H 4.084772 4.315096 4.907272 10.598838 4.391774 42 H 7.009738 5.978386 8.265159 14.817331 6.928579 43 H 6.645931 5.945740 7.426262 14.618493 6.865300 44 H 3.260383 3.971237 4.055450 10.893032 4.124815 45 H 2.520152 4.199225 2.741641 9.135515 3.756949 46 H 5.585002 6.840558 2.961154 9.583728 6.565427 47 H 6.613384 7.834639 3.474054 10.542412 7.680086 48 H 6.031494 6.810631 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545800 1.563027 0.000000 15 C 5.808928 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952648 2.505942 1.501793 2.481197 17 C 7.158666 4.731521 4.782194 3.914761 4.692835 18 C 6.609503 4.329701 4.227931 3.662466 4.346791 19 C 10.259302 8.881901 8.854027 8.890794 9.230505 20 C 7.305624 5.296645 5.227194 4.916819 5.465516 21 C 8.280701 6.320740 6.463679 6.130274 6.765418 22 C 9.149069 7.396794 7.524684 7.324621 7.873632 23 C 9.148670 7.595587 7.557667 7.515908 7.905025 24 C 8.275225 6.769627 6.534986 6.570470 6.833014 25 C 7.311225 5.579240 5.285938 5.210499 5.525371 26 C 3.187472 2.502563 1.520227 2.534743 3.002293 27 C 3.547428 3.557403 2.528983 3.631940 3.689076 28 C 4.179703 4.690367 3.804121 4.784722 4.699752 29 C 4.498678 5.047433 4.346545 5.135823 5.140761 30 C 4.214219 4.366172 3.844328 4.425913 4.669252 31 C 3.565261 3.092215 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157931 6.591205 7.548029 33 H 1.080685 2.849640 3.519112 4.804049 5.818800 34 H 4.338176 2.656877 1.921418 2.480037 3.058314 35 H 4.872050 2.747356 2.170375 1.093202 2.158649 36 H 8.077970 5.685128 5.841084 4.953382 5.698564 37 H 8.522966 6.465636 6.754555 6.299402 7.053922 38 H 9.981550 8.251863 8.484854 8.258926 8.859731 39 H 8.529350 7.239225 6.882660 7.046279 7.166828 40 H 6.775781 5.112806 4.579408 4.582285 4.737609 41 H 3.843116 3.799801 2.721869 3.875348 3.838892 42 H 5.323024 6.092465 5.430840 6.189786 6.112511 43 H 4.883194 5.049013 4.694394 5.099569 5.382866 44 H 2.734012 1.090654 2.193162 2.815841 4.229580 45 H 3.311112 1.091195 2.181942 2.750389 4.185518 46 H 5.977920 4.208721 2.770425 2.165803 1.092317 47 H 6.773443 4.712939 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814947 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850563 6.217655 5.717386 10.207845 6.707902 27 C 4.869645 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698706 29 C 6.577017 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513045 6.827973 6.574229 11.410094 7.713691 32 H 6.742780 7.899970 7.000934 8.754339 7.067394 33 H 5.678766 7.567956 7.152586 11.175934 7.999192 34 H 2.422469 4.141953 3.118421 7.024999 3.714022 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941768 37 H 4.824619 2.747235 2.727793 4.584770 2.162842 38 H 6.863009 5.078580 4.648774 2.672091 3.409155 39 H 6.174810 5.882319 4.631281 2.673367 3.409566 40 H 3.765441 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113834 6.241522 9.657874 6.846729 42 H 7.644974 10.048182 9.605934 13.832882 10.571233 43 H 6.508797 8.762136 8.637903 13.545658 9.826045 44 H 3.364410 5.084683 4.956140 9.801097 6.064949 45 H 2.554753 3.868044 3.482120 8.045063 4.412433 46 H 2.756353 4.800019 4.171415 8.521419 5.053216 47 H 2.703747 4.533892 4.422265 9.434100 5.598105 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970266 9.002746 8.953858 7.854220 6.653584 27 C 8.631976 9.526708 9.276598 8.065684 6.996276 28 C 10.018291 10.911256 10.636135 9.404687 8.362114 29 C 10.782688 11.776755 11.628586 10.451170 9.325309 30 C 10.267726 11.364908 11.380585 10.295869 9.077232 31 C 8.911598 10.035214 10.113273 9.079621 7.826263 32 H 7.823567 8.251854 7.974933 7.226898 6.743074 33 H 9.005272 9.959610 10.014570 9.120670 8.074645 34 H 5.036445 5.925843 5.772512 4.664960 3.476271 35 H 6.797586 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278580 5.289409 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180966 8.959412 8.577511 7.315489 6.349722 42 H 11.861395 12.843085 12.665591 11.468471 10.366050 43 H 11.001889 12.151933 12.250624 11.211182 9.959044 44 H 7.010649 8.165502 8.485958 7.726746 6.498272 45 H 5.331507 6.429978 6.739190 6.040883 4.859228 46 H 6.417607 7.396500 7.258853 6.092126 4.864810 47 H 6.812384 7.961398 8.093386 7.110761 5.799138 48 H 7.819728 8.912245 8.891413 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522117 5.430784 6.214718 7.003723 7.075306 33 H 3.018895 3.481506 3.849911 3.845886 3.420910 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271949 8.291979 9.588567 10.018198 9.197054 37 H 8.273271 9.076842 10.449951 11.100036 10.460162 38 H 9.978323 10.545633 11.931052 12.767698 12.311541 39 H 8.080980 8.106280 9.389781 10.528979 10.516372 40 H 5.844069 6.074338 7.418284 8.428337 8.269182 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734430 3.970802 4.900145 4.951900 4.023864 45 H 3.453019 4.466090 5.684565 6.107405 5.411576 46 H 3.330378 3.686405 4.788428 5.494088 5.260586 47 H 4.010216 4.749819 5.681557 6.005103 5.436761 48 H 2.665497 3.207388 3.968311 4.286391 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429092 4.954910 4.911309 0.000000 35 H 2.820580 7.100367 4.726621 3.485011 0.000000 36 H 7.826840 8.702821 8.494202 5.181383 5.218364 37 H 9.080482 8.285138 9.183393 5.565428 6.814449 38 H 10.967232 8.999745 10.797599 6.948146 8.936909 39 H 9.378610 7.280293 9.397949 4.963865 8.061429 40 H 7.076249 6.399003 7.495868 2.707348 5.603925 41 H 3.371094 5.068182 4.058575 3.174317 4.530462 42 H 3.392060 7.764034 4.608190 6.933761 6.070016 43 H 2.137565 7.881433 3.954692 6.553470 4.571054 44 H 2.792006 5.162235 2.694251 3.639104 2.571646 45 H 4.094198 4.606676 3.797309 2.549806 3.052568 46 H 4.261728 7.299517 6.146593 2.623858 3.063630 47 H 4.435728 8.523278 6.748373 3.873245 2.518947 48 H 3.082648 7.767281 5.619028 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737233 9.999361 7.254156 5.385808 42 H 11.086354 12.184577 13.838445 11.504221 9.449541 43 H 9.710702 11.110923 13.067732 11.483641 9.191316 44 H 5.971084 7.013210 8.966931 8.252841 6.073555 45 H 4.767264 5.424397 7.242455 6.626199 4.571428 46 H 5.816232 6.863617 8.427882 6.311747 3.970353 47 H 5.433831 7.013316 8.901897 7.516242 5.117649 48 H 6.732677 8.112855 9.909472 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458526 5.948251 4.503278 0.000000 45 H 4.540850 7.162934 6.064428 1.773673 0.000000 46 H 3.524532 6.458484 6.095846 4.759807 4.397127 47 H 4.917691 6.928889 6.018018 4.917786 4.842364 48 H 3.562235 5.191760 4.590865 4.422786 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371195459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827285869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000034 -0.000011 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2723 2576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003230 -0.000002176 2 9 -0.000000278 -0.000001569 -0.000000951 3 9 0.000002404 0.000003048 0.000001387 4 8 0.000000690 0.000000790 0.000000272 5 7 -0.000001997 0.000001043 0.000000769 6 7 -0.000002257 0.000001617 0.000001787 7 7 -0.000003156 0.000002608 0.000002350 8 7 0.000000307 -0.000000860 -0.000000587 9 7 -0.000000058 0.000001729 0.000001090 10 6 -0.000002699 0.000001958 0.000002199 11 6 -0.000002466 0.000001158 0.000001451 12 6 -0.000001676 -0.000000676 0.000000025 13 6 0.000000295 0.000000057 -0.000000183 14 6 0.000000772 -0.000001413 -0.000000952 15 6 0.000002520 -0.000000979 -0.000001196 16 6 0.000000345 -0.000001698 -0.000001393 17 6 -0.000000423 -0.000002712 -0.000001835 18 6 0.000000044 -0.000001770 -0.000001016 19 6 0.000000070 0.000001038 0.000000842 20 6 -0.000000015 -0.000000888 -0.000000483 21 6 -0.000000836 -0.000001341 -0.000000873 22 6 -0.000000620 -0.000000763 -0.000000314 23 6 -0.000000260 0.000000580 0.000000277 24 6 0.000000697 0.000000934 0.000000418 25 6 0.000000748 0.000000232 0.000000103 26 6 0.000000498 0.000000332 0.000000078 27 6 0.000001433 0.000001519 0.000000582 28 6 0.000001513 0.000001868 0.000001135 29 6 0.000001355 0.000001234 0.000000358 30 6 0.000000624 0.000000026 -0.000000160 31 6 -0.000000051 -0.000000351 -0.000000072 32 1 -0.000003118 0.000003197 0.000002842 33 1 -0.000002292 0.000000845 0.000001204 34 1 0.000000563 0.000000430 0.000000338 35 1 0.000000380 -0.000001941 -0.000001435 36 1 -0.000000736 -0.000003502 -0.000002089 37 1 -0.000001482 -0.000002223 -0.000001126 38 1 -0.000001429 -0.000001076 -0.000000366 39 1 0.000001343 0.000001820 0.000000913 40 1 0.000001329 0.000000627 0.000000092 41 1 0.000001560 0.000002118 0.000000973 42 1 0.000001542 0.000001554 0.000000655 43 1 0.000000256 -0.000000572 -0.000000462 44 1 -0.000001938 -0.000000987 -0.000000326 45 1 -0.000001796 -0.000000673 0.000000041 46 1 0.000002848 -0.000000357 -0.000000948 47 1 0.000002870 -0.000001951 -0.000001995 48 1 0.000002789 -0.000000833 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000070 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 39 DE= -3.18D-11 DEPred=-2.34D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00316 0.00348 0.00462 0.00831 Eigenvalues --- 0.00885 0.01041 0.01420 0.01543 0.01649 Eigenvalues --- 0.01805 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02226 Eigenvalues --- 0.02233 0.02243 0.02251 0.02283 0.02428 Eigenvalues --- 0.02483 0.02537 0.02923 0.03305 0.04513 Eigenvalues --- 0.04809 0.04843 0.05159 0.05485 0.05542 Eigenvalues --- 0.05643 0.05966 0.06315 0.06658 0.06848 Eigenvalues --- 0.07579 0.08427 0.08457 0.09441 0.12478 Eigenvalues --- 0.14936 0.15595 0.15742 0.15898 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16022 0.16034 0.16157 0.16735 0.18456 Eigenvalues --- 0.19279 0.19434 0.20844 0.22050 0.22155 Eigenvalues --- 0.22655 0.22960 0.23356 0.23576 0.23932 Eigenvalues --- 0.24282 0.24675 0.24868 0.24980 0.25025 Eigenvalues --- 0.25092 0.25342 0.25842 0.25929 0.26751 Eigenvalues --- 0.27968 0.29218 0.30186 0.30395 0.30762 Eigenvalues --- 0.31351 0.33293 0.34428 0.34469 0.34535 Eigenvalues --- 0.34662 0.34762 0.34880 0.34979 0.35305 Eigenvalues --- 0.35360 0.35388 0.35418 0.35430 0.35475 Eigenvalues --- 0.35753 0.35915 0.35953 0.36485 0.36934 Eigenvalues --- 0.40410 0.41068 0.41922 0.42046 0.42303 Eigenvalues --- 0.43000 0.43733 0.45372 0.45818 0.46313 Eigenvalues --- 0.46458 0.46896 0.46999 0.47129 0.47376 Eigenvalues --- 0.47812 0.47868 0.49021 0.50762 0.52220 Eigenvalues --- 0.52479 0.53754 0.54209 0.55800 0.59349 Eigenvalues --- 0.64120 0.67537 1.26707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.02290764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51201385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 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Maximum Force 0.000000 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=-2.224581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701042 2 9 0 -2.023377 10.794021 2.825017 3 9 0 2.453636 9.489759 0.045727 4 8 0 1.048730 8.394752 4.496552 5 7 0 1.085625 11.151010 5.101073 6 7 0 2.099158 10.864261 5.943959 7 7 0 2.720096 12.465442 4.470026 8 7 0 -0.528352 7.361658 6.474599 9 7 0 3.815256 4.274194 11.918044 10 6 0 3.051919 11.679442 5.526756 11 6 0 1.474346 12.097758 4.227892 12 6 0 -0.145480 10.401974 5.141274 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387690 8.318525 4.368458 15 6 0 -1.373732 7.096052 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201459 7.295591 8.058544 18 6 0 -0.887474 7.036880 7.762691 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089177 6.422550 10.051707 22 6 0 0.858105 5.860041 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254296 5.358973 8.967165 25 6 0 1.297601 5.920730 8.135305 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026559 28 6 0 1.341939 9.809636 0.732621 29 6 0 0.382603 10.608167 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019775 11.711754 6.008372 33 1 0 0.825615 12.483198 3.454288 34 1 0 0.860968 7.951811 5.348072 35 1 0 -2.244079 8.951517 4.121462 36 1 0 -2.739451 7.102576 8.976083 37 1 0 -0.985665 6.857106 10.482780 38 1 0 0.698389 5.840235 11.965568 39 1 0 3.167625 4.944024 8.553193 40 1 0 1.457855 5.943428 7.062750 41 1 0 1.969176 8.714702 2.472977 42 1 0 0.530395 10.966649 -0.887193 43 1 0 -1.543316 11.551546 0.427778 44 1 0 -0.972228 11.058485 4.867399 45 1 0 -0.283424 10.075671 6.173362 46 1 0 -0.493022 6.482791 3.647101 47 1 0 -2.268684 6.487750 3.597694 48 1 0 -1.344296 7.409090 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241269 4.794022 0.000000 5 N 5.410551 3.869595 5.494336 2.822015 0.000000 6 N 5.903545 5.169915 6.066634 3.049075 1.349048 7 N 7.600608 5.291524 5.338549 4.400532 2.190307 8 N 2.553942 5.228351 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038713 8.928113 10.060446 10 C 7.186169 5.817387 5.932481 3.982873 2.080086 11 C 6.561666 3.987713 5.025055 3.737056 1.345318 12 C 4.052618 3.007531 5.792421 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198231 7.173796 2.924519 4.245057 17 C 1.715362 6.297661 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759633 4.032414 5.282367 19 C 8.185281 11.505858 12.148091 7.894878 9.063125 20 C 3.980492 7.581792 9.431819 4.690863 5.974307 21 C 4.701271 8.664637 10.770019 6.003679 6.946026 22 C 6.075833 9.885864 11.548662 6.882470 7.847673 23 C 6.760517 10.151414 11.123771 6.684769 7.900954 24 C 6.290485 9.250093 9.833371 5.536761 7.061172 25 C 4.973157 7.935806 8.917155 4.407181 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963608 27 C 6.423283 3.627202 2.350919 2.645233 3.575217 28 C 7.601749 4.083195 1.345368 4.031754 4.576937 29 C 7.845737 3.620655 2.355084 4.944346 5.053952 30 C 6.922776 2.347202 3.613452 4.795263 4.638890 31 C 5.590262 1.356292 4.072519 3.683151 3.632074 32 H 7.976568 6.891710 6.553106 4.702682 3.121996 33 H 6.739738 3.371358 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216575 35 H 2.857146 2.263692 6.242583 3.360547 4.109056 36 H 2.451844 7.209379 10.602738 6.007182 6.785037 37 H 4.427606 8.672802 11.300077 6.506770 7.189620 38 H 6.778053 10.746985 12.588985 7.901550 8.687668 39 H 7.115987 9.694377 9.672149 5.731803 7.401252 40 H 4.910686 7.321585 7.925065 3.572358 5.577244 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884601 4.509108 2.598153 5.988993 6.016776 43 H 7.363396 2.559503 4.513597 5.765325 5.376937 44 H 4.115149 2.312181 6.119311 3.364116 2.073144 45 H 3.468114 3.841208 6.736669 2.722465 2.044616 46 H 4.222898 4.648065 5.540266 2.598877 5.137941 47 H 3.519458 4.381915 6.627883 3.930628 5.937805 48 H 4.645588 3.478849 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058900 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957998 3.464662 13 C 3.270817 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021153 5.687491 15 C 5.701948 6.829593 3.157884 10.329805 6.703241 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975131 7.989151 2.304894 7.760505 7.295621 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127971 10.255597 6.472093 1.163149 8.968490 20 C 5.548388 7.778880 2.454813 5.389978 6.765633 21 C 6.433600 8.692740 3.724313 4.831485 7.614235 22 C 7.146316 9.399237 4.867687 3.508779 8.213936 23 C 7.079894 9.276828 5.075493 2.592391 8.043704 24 C 6.282678 8.422775 4.238722 3.510132 7.240231 25 C 5.466534 7.634856 2.858028 4.833092 6.560863 26 C 3.970472 4.236543 4.396730 11.259697 4.553491 27 C 4.302729 4.256873 5.161152 11.412799 4.605516 28 C 5.370628 4.787568 6.516202 12.722896 5.422540 29 C 6.071517 5.271223 7.188681 13.818819 6.119101 30 C 5.841226 5.250452 6.664541 13.701315 6.079289 31 C 4.860589 4.753971 5.332190 12.487253 5.347587 32 H 2.100277 2.150284 6.310798 9.501755 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146042 34 H 3.220336 4.959858 1.883495 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837850 8.880964 3.348658 7.721338 8.147731 37 H 6.795170 9.018831 4.065616 5.637398 8.007446 38 H 7.966353 10.206068 5.828411 3.488495 9.005207 39 H 6.557357 8.569963 4.881163 3.491464 7.385023 40 H 5.087000 7.131069 2.510442 5.649563 6.148348 41 H 4.084753 4.315105 4.907275 10.598840 4.391763 42 H 7.009717 5.978374 8.265161 14.817333 6.928557 43 H 6.645918 5.945725 7.426261 14.618493 6.865284 44 H 3.260386 3.971232 4.055447 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585001 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474053 10.542408 7.680089 48 H 6.031486 6.810637 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158649 4.731504 4.782188 3.914760 4.692841 18 C 6.609500 4.329693 4.227927 3.662465 4.346791 19 C 10.259320 8.881903 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227191 4.916818 5.465514 21 C 8.280665 6.320707 6.463659 6.130267 6.765421 22 C 9.149042 7.396767 7.524668 7.324615 7.873633 23 C 9.148684 7.595587 7.557666 7.515907 7.905019 24 C 8.275280 6.769655 6.535002 6.570473 6.833003 25 C 7.311279 5.579270 5.285957 5.210503 5.525360 26 C 3.187479 2.502561 1.520227 2.534744 3.002296 27 C 3.547438 3.557400 2.528983 3.631943 3.689083 28 C 4.179708 4.690363 3.804121 4.784725 4.699761 29 C 4.498677 5.047430 4.346545 5.135825 5.140769 30 C 4.214214 4.366169 3.844328 4.425914 4.669257 31 C 3.565259 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804054 5.818813 34 H 4.338193 2.656879 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077948 5.685109 5.841077 4.953383 5.698573 37 H 8.522894 6.465577 6.754520 6.299389 7.053929 38 H 9.981500 8.251822 8.484829 8.258918 8.859735 39 H 8.529439 7.239272 6.882690 7.046286 7.166812 40 H 6.775875 5.112865 4.579447 4.582294 4.737589 41 H 3.843131 3.799798 2.721869 3.875352 3.838899 42 H 5.323021 6.092461 5.430839 6.189789 6.112519 43 H 4.883186 5.049011 4.694394 5.099569 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147988 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707900 27 C 4.869647 7.216407 6.519828 10.428449 7.313932 28 C 6.130064 8.517349 7.879108 11.761414 8.698706 29 C 6.577018 8.976595 8.525818 12.817243 9.498397 30 C 5.864121 8.199841 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713688 32 H 6.742786 7.899966 7.000941 8.754373 7.067409 33 H 5.678764 7.567934 7.152580 11.175949 7.999192 34 H 2.422470 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824612 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765446 4.026230 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657876 6.846730 42 H 7.644975 10.048179 9.605932 13.832883 10.571233 43 H 6.508794 8.762129 8.637898 13.545658 9.826042 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554750 3.868025 3.482111 8.045065 4.412427 46 H 2.756352 4.800024 4.171414 8.521409 5.053211 47 H 2.703750 4.533906 4.422271 9.434096 5.598108 48 H 3.435150 5.727513 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953858 7.854237 6.653602 27 C 8.631958 9.526692 9.276599 8.065704 6.996297 28 C 10.018274 10.911241 10.636136 9.404707 8.362134 29 C 10.782669 11.776739 11.628587 10.451188 9.325328 30 C 10.267706 11.364891 11.380584 10.295886 9.077249 31 C 8.911577 10.035198 10.113272 9.079636 7.826279 32 H 7.823537 8.251834 7.974962 7.226977 6.743148 33 H 9.005234 9.959582 10.014582 9.120720 8.074694 34 H 5.036427 5.925828 5.772511 4.664976 3.476292 35 H 6.797579 8.063921 8.384218 7.524799 6.151432 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577513 7.315510 6.349744 42 H 11.861376 12.843069 12.665591 11.468489 10.366069 43 H 11.001869 12.151916 12.250623 11.211198 9.959060 44 H 7.010615 8.165475 8.485957 7.726771 6.498297 45 H 5.331471 6.429950 6.739189 6.040910 4.859259 46 H 6.417609 7.396499 7.258844 6.092110 4.864794 47 H 6.812399 7.961409 8.093383 7.110745 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003698 7.075286 33 H 3.018913 3.481531 3.849934 3.845900 3.420915 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760583 4.046867 5.008007 5.060574 4.100380 36 H 7.271944 8.291977 9.588565 10.018194 9.197048 37 H 8.273237 9.076809 10.449918 11.100001 10.460127 38 H 9.978298 10.545608 11.931027 12.767671 12.311514 39 H 8.081011 8.106315 9.389816 10.529013 10.516402 40 H 5.844106 6.074380 7.418324 8.428374 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330385 3.686417 4.788442 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820578 7.100367 4.726618 3.485012 0.000000 36 H 7.826832 8.702814 8.494175 5.181378 5.218364 37 H 9.080446 8.285069 9.183320 5.565398 6.814436 38 H 10.967206 8.999696 10.797548 6.948125 8.936901 39 H 9.378638 7.280415 9.398031 4.963893 8.061438 40 H 7.076282 6.399121 7.495954 2.707396 5.603936 41 H 3.371094 5.068165 4.058603 3.174319 4.530464 42 H 3.392060 7.764005 4.608202 6.933763 6.070016 43 H 2.137565 7.881414 3.954690 6.553471 4.571052 44 H 2.792003 5.162236 2.694240 3.639105 2.571642 45 H 4.094197 4.606681 3.797304 2.549808 3.052571 46 H 4.261734 7.299521 6.146614 2.623855 3.063630 47 H 4.435728 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767275 5.619043 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999337 7.254193 5.385854 42 H 11.086351 12.184543 13.838418 11.504255 9.449578 43 H 9.710695 11.110887 13.067705 11.483670 9.191348 44 H 5.971062 7.013151 8.966890 8.252884 6.073606 45 H 4.767243 5.424333 7.242412 6.626246 4.571488 46 H 5.816239 6.863623 8.427885 6.311725 3.970326 47 H 5.433848 7.013342 8.901916 7.516216 5.117615 48 H 6.732686 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540847 7.162931 6.064427 1.773673 0.000000 46 H 3.524544 6.458498 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371998716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828089062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000029 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3050 804. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3109 1496. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003232 -0.000001979 2 9 -0.000000532 -0.000001495 -0.000000907 3 9 0.000002344 0.000003036 0.000001444 4 8 0.000000716 0.000000864 0.000000391 5 7 -0.000002289 0.000000672 0.000001144 6 7 -0.000002348 0.000001431 0.000001469 7 7 -0.000002716 0.000002253 0.000002305 8 7 0.000000446 -0.000001019 -0.000000931 9 7 -0.000000056 0.000001705 0.000001098 10 6 -0.000002902 0.000002564 0.000002228 11 6 -0.000002414 0.000001212 0.000001447 12 6 -0.000001404 -0.000000321 0.000000131 13 6 0.000000069 -0.000000097 -0.000000090 14 6 0.000000850 -0.000001273 -0.000001083 15 6 0.000002427 -0.000001075 -0.000001324 16 6 0.000000508 -0.000001741 -0.000001152 17 6 -0.000000531 -0.000002833 -0.000001750 18 6 -0.000000055 -0.000001490 -0.000001006 19 6 -0.000000010 0.000001132 0.000000774 20 6 -0.000000050 -0.000000900 -0.000000598 21 6 -0.000000855 -0.000001383 -0.000000646 22 6 -0.000000896 -0.000000708 -0.000000270 23 6 0.000000042 0.000000406 0.000000330 24 6 0.000000781 0.000000954 0.000000470 25 6 0.000000733 0.000000310 -0.000000052 26 6 0.000000631 0.000000313 0.000000110 27 6 0.000001278 0.000001493 0.000000720 28 6 0.000001583 0.000001971 0.000000830 29 6 0.000001287 0.000001177 0.000000503 30 6 0.000000573 0.000000014 -0.000000100 31 6 0.000000320 -0.000000362 -0.000000396 32 1 -0.000003183 0.000003138 0.000002844 33 1 -0.000002376 0.000000911 0.000001091 34 1 0.000000555 0.000000508 0.000000146 35 1 0.000000412 -0.000002019 -0.000001409 36 1 -0.000000828 -0.000003484 -0.000002132 37 1 -0.000001465 -0.000002289 -0.000001133 38 1 -0.000001454 -0.000001095 -0.000000362 39 1 0.000001371 0.000001858 0.000000875 40 1 0.000001362 0.000000664 0.000000097 41 1 0.000001600 0.000002083 0.000001013 42 1 0.000001560 0.000001544 0.000000651 43 1 0.000000275 -0.000000579 -0.000000444 44 1 -0.000001888 -0.000001029 -0.000000183 45 1 -0.000001784 -0.000000717 -0.000000046 46 1 0.000002886 -0.000000340 -0.000000921 47 1 0.000002908 -0.000001900 -0.000001965 48 1 0.000002788 -0.000000832 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001452 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 0.000000042 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 40 DE= 3.55D-11 DEPred=-2.22D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00296 0.00329 0.00427 0.00840 Eigenvalues --- 0.00892 0.01049 0.01420 0.01547 0.01649 Eigenvalues --- 0.01805 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02221 0.02227 Eigenvalues --- 0.02231 0.02243 0.02251 0.02285 0.02429 Eigenvalues --- 0.02483 0.02535 0.02925 0.03307 0.04517 Eigenvalues --- 0.04802 0.04825 0.05158 0.05494 0.05545 Eigenvalues --- 0.05642 0.05967 0.06249 0.06670 0.06854 Eigenvalues --- 0.07674 0.08424 0.08456 0.09448 0.12503 Eigenvalues --- 0.15046 0.15615 0.15758 0.15902 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16025 0.16035 0.16163 0.16764 0.18459 Eigenvalues --- 0.19297 0.19445 0.20760 0.22050 0.22140 Eigenvalues --- 0.22619 0.22964 0.23374 0.23576 0.23932 Eigenvalues --- 0.24302 0.24675 0.24867 0.24985 0.25025 Eigenvalues --- 0.25089 0.25365 0.25844 0.25921 0.26781 Eigenvalues --- 0.28122 0.29218 0.30195 0.30408 0.30785 Eigenvalues --- 0.31484 0.33293 0.34432 0.34469 0.34536 Eigenvalues --- 0.34661 0.34765 0.34883 0.34991 0.35305 Eigenvalues --- 0.35360 0.35388 0.35418 0.35431 0.35478 Eigenvalues --- 0.35760 0.35923 0.35958 0.36493 0.36937 Eigenvalues --- 0.40356 0.41083 0.41925 0.42082 0.42305 Eigenvalues --- 0.43019 0.43804 0.45372 0.45872 0.46284 Eigenvalues --- 0.46455 0.46895 0.47000 0.47126 0.47381 Eigenvalues --- 0.47812 0.47880 0.49107 0.50782 0.52234 Eigenvalues --- 0.52475 0.53730 0.54225 0.55830 0.59337 Eigenvalues --- 0.64239 0.67571 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.64086325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60655921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -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 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.550576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980032 6.701042 2 9 0 -2.023374 10.794034 2.825019 3 9 0 2.453619 9.489736 0.045717 4 8 0 1.048726 8.394755 4.496551 5 7 0 1.085636 11.151007 5.101073 6 7 0 2.099160 10.864258 5.943969 7 7 0 2.720126 12.465412 4.470020 8 7 0 -0.528353 7.361668 6.474603 9 7 0 3.815264 4.274212 11.918046 10 6 0 3.051933 11.679424 5.526764 11 6 0 1.474374 12.097739 4.227883 12 6 0 -0.145475 10.401981 5.141274 13 6 0 -0.085828 9.166868 4.199561 14 6 0 -1.387694 8.318535 4.368462 15 6 0 -1.373744 7.096063 3.443592 16 6 0 -1.518343 7.871267 5.796141 17 6 0 -2.201466 7.295579 8.058542 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017585 4.745706 11.214968 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089202 6.422503 10.051704 22 6 0 0.858082 5.859997 10.892430 23 6 0 2.036351 5.324100 10.351618 24 6 0 2.254324 5.359033 8.967172 25 6 0 1.297626 5.920785 8.135312 26 6 0 0.057072 9.646513 2.764078 27 6 0 1.197634 9.329740 2.026555 28 6 0 1.341928 9.809622 0.732614 29 6 0 0.382594 10.608158 0.125777 30 6 0 -0.760674 10.930799 0.851130 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019785 11.711732 6.008387 33 1 0 0.825653 12.483176 3.454268 34 1 0 0.860965 7.951816 5.348073 35 1 0 -2.244082 8.951530 4.121470 36 1 0 -2.739460 7.102559 8.976078 37 1 0 -0.985712 6.857015 10.482776 38 1 0 0.698347 5.840152 11.965561 39 1 0 3.167673 4.944126 8.553203 40 1 0 1.457899 5.943519 7.062760 41 1 0 1.969165 8.714691 2.472972 42 1 0 0.530385 10.966635 -0.887201 43 1 0 -1.543318 11.551549 0.427777 44 1 0 -0.972219 11.058498 4.867399 45 1 0 -0.283421 10.075679 6.173362 46 1 0 -0.493034 6.482800 3.647099 47 1 0 -2.268696 6.487762 3.597703 48 1 0 -1.344314 7.409101 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410566 3.869599 5.494345 2.822009 0.000000 6 N 5.903553 5.169920 6.066658 3.049077 1.349048 7 N 7.600624 5.291533 5.338551 4.400515 2.190307 8 N 2.553942 5.228354 7.399419 2.732606 4.341732 9 N 9.345732 12.620654 13.038710 8.928112 10.060432 10 C 7.186179 5.817395 5.932503 3.982866 2.080086 11 C 6.561686 3.987721 5.025049 3.737038 1.345318 12 C 4.052635 3.007532 5.792425 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985700 5.900299 2.440975 3.831055 15 C 3.744850 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198236 7.173792 2.924520 4.245058 17 C 1.715362 6.297671 9.523104 4.945676 5.866514 18 C 2.542094 6.307701 8.759632 4.032417 5.282370 19 C 8.185282 11.505859 12.148088 7.894877 9.063113 20 C 3.980493 7.581796 9.431818 4.690864 5.974305 21 C 4.701270 8.664657 10.770035 6.003698 6.946060 22 C 6.075833 9.885880 11.548676 6.882485 7.847699 23 C 6.760519 10.151416 11.123769 6.684769 7.900944 24 C 6.290487 9.250080 9.833351 5.536743 7.061126 25 C 4.973160 7.935793 8.917134 4.407160 6.050352 26 C 5.253353 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601751 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922782 2.347202 3.613452 4.795263 4.638898 31 C 5.590270 1.356292 4.072519 3.683150 3.632080 32 H 7.976574 6.891718 6.553135 4.702677 3.121996 33 H 6.739763 3.371366 4.819666 4.225080 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216567 35 H 2.857147 2.263695 6.242582 3.360547 4.109057 36 H 2.451842 7.209389 10.602738 6.007187 6.785054 37 H 4.427605 8.672837 11.300107 6.506802 7.189685 38 H 6.778052 10.747010 12.589009 7.901574 8.687714 39 H 7.115990 9.694353 9.672112 5.731770 7.401178 40 H 4.910691 7.321557 7.925024 3.572311 5.577161 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016786 43 H 7.363403 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312182 6.119314 3.364116 2.073145 45 H 3.468131 3.841207 6.736672 2.722465 2.044615 46 H 4.222890 4.648063 5.540251 2.598878 5.137937 47 H 3.519442 4.381917 6.627874 3.930628 5.937804 48 H 4.645579 3.478846 4.927509 3.332812 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373317 0.000000 9 N 9.058880 11.125115 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811642 0.000000 11 C 2.203812 1.321254 5.611509 11.217217 2.085850 12 C 2.428252 3.594440 3.341836 9.957994 3.464661 13 C 3.270820 4.339000 2.937753 9.936378 4.233196 14 C 4.595768 5.837901 2.467770 10.021154 5.687489 15 C 5.701951 6.829585 3.157888 10.329812 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975137 7.989163 2.304894 7.760507 7.295628 18 C 5.184262 7.302428 1.376093 6.856754 6.486258 19 C 8.127952 10.255568 6.472094 1.163149 8.968461 20 C 5.548380 7.778870 2.454813 5.389979 6.765621 21 C 6.433631 8.692772 3.724318 4.831484 7.614266 22 C 7.146339 9.399259 4.867691 3.508778 8.213957 23 C 7.079877 9.276804 5.075494 2.592391 8.043679 24 C 6.282621 8.422706 4.238719 3.510132 7.240161 25 C 5.466476 7.634790 2.858024 4.833092 6.560796 26 C 3.970483 4.236542 4.396730 11.259696 4.553499 27 C 4.302747 4.256870 5.161150 11.412797 4.605530 28 C 5.370649 4.787572 6.516200 12.722894 5.422559 29 C 6.071536 5.271233 7.188679 13.818817 6.119121 30 C 5.841241 5.250464 6.664542 13.701313 6.079306 31 C 4.860600 4.753978 5.332191 12.487252 5.347598 32 H 2.100277 2.150284 6.310783 9.501716 1.081547 33 H 3.231305 2.149673 6.097999 12.163897 3.146041 34 H 3.220331 4.959839 1.883494 8.088090 4.327508 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837859 8.880982 3.348658 7.721342 8.147742 37 H 6.795234 9.018902 4.065625 5.637397 8.007513 38 H 7.966397 10.206116 5.828416 3.488495 9.005253 39 H 6.557269 8.569855 4.881157 3.491465 7.384915 40 H 5.086902 7.130961 2.510433 5.649563 6.148238 41 H 4.084772 4.315096 4.907272 10.598838 4.391774 42 H 7.009737 5.978387 8.265159 14.817331 6.928579 43 H 6.645931 5.945740 7.426262 14.618492 6.865300 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741641 9.135515 3.756950 46 H 5.585003 6.840558 2.961154 9.583729 6.565427 47 H 6.613384 7.834640 3.474055 10.542413 7.680086 48 H 6.031493 6.810632 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808929 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731520 4.782194 3.914761 4.692835 18 C 6.609502 4.329701 4.227931 3.662466 4.346791 19 C 10.259301 8.881900 8.854027 8.890795 9.230506 20 C 7.305623 5.296644 5.227194 4.916819 5.465516 21 C 8.280699 6.320739 6.463678 6.130274 6.765418 22 C 9.149067 7.396793 7.524683 7.324621 7.873633 23 C 9.148669 7.595586 7.557667 7.515908 7.905025 24 C 8.275225 6.769627 6.534986 6.570470 6.833014 25 C 7.311225 5.579240 5.285938 5.210499 5.525372 26 C 3.187472 2.502562 1.520227 2.534743 3.002293 27 C 3.547428 3.557403 2.528983 3.631940 3.689077 28 C 4.179703 4.690366 3.804121 4.784723 4.699753 29 C 4.498679 5.047433 4.346545 5.135823 5.140762 30 C 4.214220 4.366172 3.844328 4.425913 4.669252 31 C 3.565261 3.092215 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519113 4.804050 5.818801 34 H 4.338176 2.656877 1.921418 2.480038 3.058314 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685127 5.841084 4.953382 5.698564 37 H 8.522963 6.465634 6.754554 6.299401 7.053923 38 H 9.981547 8.251862 8.484853 8.258926 8.859731 39 H 8.529351 7.239225 6.882661 7.046279 7.166828 40 H 6.775782 5.112807 4.579409 4.582285 4.737609 41 H 3.843117 3.799801 2.721869 3.875348 3.838892 42 H 5.323024 6.092465 5.430840 6.189786 6.112511 43 H 4.883195 5.049013 4.694394 5.099569 5.382867 44 H 2.734011 1.090654 2.193162 2.815841 4.229579 45 H 3.311112 1.091196 2.181942 2.750389 4.185518 46 H 5.977921 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712939 3.507813 2.173008 1.093032 48 H 5.769025 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850563 6.217655 5.717386 10.207844 6.707902 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698706 29 C 6.577017 8.976598 8.525819 12.817241 9.498398 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513045 6.827973 6.574229 11.410093 7.713691 32 H 6.742780 7.899969 7.000933 8.754337 7.067392 33 H 5.678766 7.567955 7.152585 11.175933 7.999191 34 H 2.422469 4.141953 3.118421 7.024999 3.714022 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941768 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631281 2.673367 3.409566 40 H 3.765441 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048182 9.605934 13.832881 10.571233 43 H 6.508796 8.762136 8.637902 13.545657 9.826045 44 H 3.364410 5.084683 4.956140 9.801097 6.064949 45 H 2.554752 3.868043 3.482120 8.045063 4.412432 46 H 2.756353 4.800019 4.171415 8.521419 5.053216 47 H 2.703747 4.533892 4.422266 9.434101 5.598106 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970266 9.002745 8.953858 7.854220 6.653584 27 C 8.631975 9.526707 9.276598 8.065685 6.996276 28 C 10.018291 10.911255 10.636135 9.404688 8.362114 29 C 10.782687 11.776754 11.628586 10.451170 9.325310 30 C 10.267725 11.364907 11.380584 10.295869 9.077232 31 C 8.911597 10.035214 10.113273 9.079621 7.826263 32 H 7.823563 8.251851 7.974930 7.226897 6.743073 33 H 9.005270 9.959608 10.014569 9.120670 8.074646 34 H 5.036444 5.925842 5.772512 4.664960 3.476271 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261300 5.278580 5.289409 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959411 8.577511 7.315490 6.349722 42 H 11.861394 12.843085 12.665590 11.468471 10.366050 43 H 11.001889 12.151932 12.250624 11.211182 9.959045 44 H 7.010649 8.165501 8.485958 7.726747 6.498273 45 H 5.331506 6.429977 6.739189 6.040884 4.859229 46 H 6.417608 7.396500 7.258853 6.092126 4.864810 47 H 6.812385 7.961399 8.093387 7.110762 5.799139 48 H 7.819728 8.912245 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430784 6.214718 7.003723 7.075305 33 H 3.018896 3.481507 3.849912 3.845887 3.420911 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008007 5.060574 4.100382 36 H 7.271949 8.291979 9.588567 10.018198 9.197054 37 H 8.273270 9.076841 10.449950 11.100035 10.460161 38 H 9.978322 10.545632 11.931052 12.767697 12.311540 39 H 8.080980 8.106281 9.389782 10.528980 10.516372 40 H 5.844069 6.074339 7.418285 8.428337 8.269182 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951899 4.023863 45 H 3.453018 4.466090 5.684565 6.107405 5.411576 46 H 3.330378 3.686405 4.788429 5.494089 5.260586 47 H 4.010216 4.749819 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968311 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954909 4.911310 0.000000 35 H 2.820580 7.100367 4.726622 3.485011 0.000000 36 H 7.826840 8.702820 8.494202 5.181383 5.218364 37 H 9.080481 8.285134 9.183390 5.565427 6.814448 38 H 10.967231 8.999741 10.797596 6.948145 8.936909 39 H 9.378610 7.280293 9.397950 4.963865 8.061429 40 H 7.076250 6.399003 7.495869 2.707349 5.603926 41 H 3.371094 5.068181 4.058576 3.174317 4.530462 42 H 3.392060 7.764033 4.608191 6.933762 6.070016 43 H 2.137565 7.881433 3.954693 6.553470 4.571054 44 H 2.792005 5.162235 2.694251 3.639104 2.571646 45 H 4.094197 4.606677 3.797309 2.549807 3.052567 46 H 4.261729 7.299517 6.146595 2.623859 3.063630 47 H 4.435728 8.523277 6.748374 3.873245 2.518947 48 H 3.082648 7.767281 5.619029 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737232 9.999360 7.254156 5.385809 42 H 11.086354 12.184576 13.838444 11.504221 9.449542 43 H 9.710702 11.110922 13.067731 11.483641 9.191317 44 H 5.971084 7.013209 8.966930 8.252842 6.073557 45 H 4.767263 5.424395 7.242454 6.626200 4.571430 46 H 5.816232 6.863618 8.427882 6.311747 3.970353 47 H 5.433831 7.013318 8.901899 7.516242 5.117649 48 H 6.732678 8.112855 9.909472 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458526 5.948249 4.503276 0.000000 45 H 4.540850 7.162934 6.064428 1.773673 0.000000 46 H 3.524533 6.458485 6.095847 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842364 48 H 3.562236 5.191761 4.590865 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371450980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827541395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000027 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 -0.000003225 -0.000002162 2 9 -0.000000321 -0.000001559 -0.000000947 3 9 0.000002385 0.000003050 0.000001402 4 8 0.000000674 0.000000822 0.000000266 5 7 -0.000001967 0.000001057 0.000000784 6 7 -0.000002260 0.000001520 0.000001757 7 7 -0.000003196 0.000002550 0.000002291 8 7 0.000000333 -0.000000905 -0.000000587 9 7 -0.000000036 0.000001710 0.000001111 10 6 -0.000002742 0.000002035 0.000002260 11 6 -0.000002483 0.000001193 0.000001409 12 6 -0.000001642 -0.000000603 0.000000059 13 6 0.000000280 0.000000017 -0.000000161 14 6 0.000000798 -0.000001402 -0.000000969 15 6 0.000002502 -0.000001001 -0.000001226 16 6 0.000000345 -0.000001699 -0.000001325 17 6 -0.000000385 -0.000002740 -0.000001836 18 6 0.000000035 -0.000001726 -0.000001028 19 6 0.000000051 0.000001060 0.000000825 20 6 -0.000000027 -0.000000881 -0.000000527 21 6 -0.000000824 -0.000001347 -0.000000845 22 6 -0.000000672 -0.000000746 -0.000000300 23 6 -0.000000231 0.000000561 0.000000276 24 6 0.000000699 0.000000941 0.000000400 25 6 0.000000740 0.000000236 0.000000088 26 6 0.000000528 0.000000333 0.000000084 27 6 0.000001404 0.000001517 0.000000604 28 6 0.000001539 0.000001879 0.000001076 29 6 0.000001344 0.000001226 0.000000388 30 6 0.000000614 0.000000026 -0.000000154 31 6 0.000000012 -0.000000359 -0.000000122 32 1 -0.000003099 0.000003185 0.000002863 33 1 -0.000002283 0.000000836 0.000001217 34 1 0.000000550 0.000000443 0.000000311 35 1 0.000000388 -0.000001953 -0.000001435 36 1 -0.000000758 -0.000003501 -0.000002083 37 1 -0.000001487 -0.000002225 -0.000001126 38 1 -0.000001430 -0.000001075 -0.000000370 39 1 0.000001342 0.000001822 0.000000908 40 1 0.000001332 0.000000628 0.000000101 41 1 0.000001562 0.000002115 0.000000981 42 1 0.000001546 0.000001553 0.000000653 43 1 0.000000258 -0.000000573 -0.000000459 44 1 -0.000001921 -0.000001001 -0.000000299 45 1 -0.000001791 -0.000000671 0.000000025 46 1 0.000002853 -0.000000350 -0.000000942 47 1 0.000002878 -0.000001941 -0.000001990 48 1 0.000002789 -0.000000833 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000060 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 41 DE= -3.77D-11 DEPred=-1.55D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00252 0.00316 0.00349 0.00458 0.00833 Eigenvalues --- 0.00885 0.01040 0.01421 0.01546 0.01649 Eigenvalues --- 0.01805 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02172 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02227 Eigenvalues --- 0.02233 0.02243 0.02252 0.02284 0.02429 Eigenvalues --- 0.02484 0.02537 0.02925 0.03309 0.04515 Eigenvalues --- 0.04809 0.04841 0.05159 0.05492 0.05542 Eigenvalues --- 0.05643 0.05967 0.06315 0.06659 0.06848 Eigenvalues --- 0.07584 0.08427 0.08457 0.09446 0.12481 Eigenvalues --- 0.14949 0.15604 0.15740 0.15899 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16023 0.16034 0.16158 0.16743 0.18462 Eigenvalues --- 0.19285 0.19436 0.20848 0.22051 0.22155 Eigenvalues --- 0.22658 0.22963 0.23366 0.23585 0.23932 Eigenvalues --- 0.24291 0.24675 0.24869 0.24982 0.25026 Eigenvalues --- 0.25092 0.25342 0.25842 0.25930 0.26786 Eigenvalues --- 0.28044 0.29215 0.30189 0.30395 0.30769 Eigenvalues --- 0.31379 0.33292 0.34429 0.34469 0.34535 Eigenvalues --- 0.34663 0.34763 0.34882 0.34981 0.35306 Eigenvalues --- 0.35360 0.35388 0.35417 0.35430 0.35478 Eigenvalues --- 0.35754 0.35919 0.35959 0.36486 0.36939 Eigenvalues --- 0.40415 0.41083 0.41935 0.42053 0.42304 Eigenvalues --- 0.43003 0.43748 0.45372 0.45831 0.46322 Eigenvalues --- 0.46450 0.46894 0.46999 0.47125 0.47374 Eigenvalues --- 0.47808 0.47869 0.49029 0.50766 0.52249 Eigenvalues --- 0.52470 0.53768 0.54214 0.55801 0.59350 Eigenvalues --- 0.64122 0.67535 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.10970615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51559875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.901352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701042 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453636 9.489758 0.045727 4 8 0 1.048730 8.394752 4.496552 5 7 0 1.085625 11.151010 5.101073 6 7 0 2.099159 10.864261 5.943957 7 7 0 2.720095 12.465442 4.470024 8 7 0 -0.528352 7.361659 6.474599 9 7 0 3.815256 4.274194 11.918044 10 6 0 3.051919 11.679443 5.526755 11 6 0 1.474346 12.097758 4.227892 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387690 8.318525 4.368458 15 6 0 -1.373732 7.096053 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201460 7.295590 8.058544 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089178 6.422549 10.051707 22 6 0 0.858104 5.860039 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254297 5.358975 8.967165 25 6 0 1.297602 5.920731 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341939 9.809636 0.732622 29 6 0 0.382603 10.608167 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019776 11.711755 6.008370 33 1 0 0.825615 12.483198 3.454287 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244079 8.951518 4.121462 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985667 6.857103 10.482781 38 1 0 0.698388 5.840232 11.965568 39 1 0 3.167626 4.944027 8.553193 40 1 0 1.457856 5.943430 7.062750 41 1 0 1.969176 8.714702 2.472978 42 1 0 0.530396 10.966649 -0.887193 43 1 0 -1.543316 11.551546 0.427778 44 1 0 -0.972228 11.058486 4.867399 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647101 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344296 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494336 2.822015 0.000000 6 N 5.903547 5.169915 6.066633 3.049075 1.349048 7 N 7.600608 5.291524 5.338548 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341738 9 N 9.345730 12.620655 13.038712 8.928113 10.060447 10 C 7.186170 5.817387 5.932480 3.982873 2.080086 11 C 6.561667 3.987713 5.025054 3.737056 1.345318 12 C 4.052619 3.007532 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866501 18 C 2.542094 6.307695 8.759633 4.032415 5.282367 19 C 8.185281 11.505859 12.148090 7.894878 9.063126 20 C 3.980492 7.581792 9.431819 4.690863 5.974308 21 C 4.701271 8.664638 10.770019 6.003680 6.946028 22 C 6.075833 9.885865 11.548663 6.882471 7.847675 23 C 6.760517 10.151414 11.123771 6.684769 7.900955 24 C 6.290485 9.250093 9.833370 5.536761 7.061172 25 C 4.973157 7.935806 8.917154 4.407181 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922776 2.347202 3.613452 4.795263 4.638889 31 C 5.590263 1.356292 4.072519 3.683150 3.632074 32 H 7.976569 6.891710 6.553104 4.702682 3.121996 33 H 6.739739 3.371357 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007182 6.785038 37 H 4.427606 8.672803 11.300078 6.506771 7.189623 38 H 6.778053 10.746986 12.588985 7.901551 8.687671 39 H 7.115987 9.694377 9.672147 5.731802 7.401250 40 H 4.910686 7.321584 7.925063 3.572357 5.577242 41 H 6.562664 4.515304 2.593638 2.245984 3.690954 42 H 8.884601 4.509108 2.598153 5.988993 6.016776 43 H 7.363396 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312181 6.119311 3.364116 2.073144 45 H 3.468115 3.841209 6.736668 2.722465 2.044616 46 H 4.222898 4.648065 5.540266 2.598877 5.137941 47 H 3.519458 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058901 11.125148 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811675 0.000000 11 C 2.203812 1.321254 5.611518 11.217240 2.085850 12 C 2.428253 3.594440 3.341835 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829593 3.157884 10.329805 6.703241 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975133 7.989152 2.304894 7.760505 7.295623 18 C 5.184266 7.302431 1.376093 6.856753 6.486264 19 C 8.127972 10.255598 6.472093 1.163149 8.968492 20 C 5.548389 7.778881 2.454813 5.389978 6.765635 21 C 6.433602 8.692742 3.724313 4.831485 7.614239 22 C 7.146319 9.399239 4.867687 3.508779 8.213939 23 C 7.079895 9.276829 5.075493 2.592391 8.043705 24 C 6.282677 8.422774 4.238722 3.510132 7.240231 25 C 5.466533 7.634855 2.858028 4.833092 6.560863 26 C 3.970472 4.236543 4.396730 11.259697 4.553490 27 C 4.302728 4.256872 5.161152 11.412799 4.605515 28 C 5.370627 4.787567 6.516202 12.722896 5.422538 29 C 6.071516 5.271221 7.188681 13.818819 6.119100 30 C 5.841226 5.250451 6.664542 13.701315 6.079288 31 C 4.860589 4.753970 5.332190 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501757 1.081547 33 H 3.231305 2.149673 6.098006 12.163917 3.146042 34 H 3.220336 4.959858 1.883495 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837852 8.880966 3.348658 7.721338 8.147733 37 H 6.795174 9.018835 4.065616 5.637398 8.007450 38 H 7.966356 10.206072 5.828411 3.488495 9.005211 39 H 6.557355 8.569961 4.881163 3.491464 7.385022 40 H 5.086998 7.131067 2.510441 5.649563 6.148346 41 H 4.084752 4.315105 4.907275 10.598840 4.391762 42 H 7.009716 5.978373 8.265161 14.817333 6.928555 43 H 6.645917 5.945724 7.426261 14.618494 6.865283 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585001 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474053 10.542408 7.680089 48 H 6.031486 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158650 4.731505 4.782188 3.914760 4.692841 18 C 6.609500 4.329693 4.227927 3.662465 4.346791 19 C 10.259321 8.881903 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280667 6.320708 6.463660 6.130267 6.765420 22 C 9.149044 7.396768 7.524668 7.324615 7.873633 23 C 9.148685 7.595587 7.557666 7.515907 7.905019 24 C 8.275279 6.769654 6.535002 6.570473 6.833003 25 C 7.311278 5.579269 5.285956 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784725 4.699761 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366169 3.844328 4.425914 4.669257 31 C 3.565258 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656879 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077949 5.685110 5.841077 4.953383 5.698572 37 H 8.522897 6.465579 6.754522 6.299390 7.053928 38 H 9.981503 8.251824 8.484830 8.258919 8.859734 39 H 8.529437 7.239271 6.882689 7.046286 7.166812 40 H 6.775873 5.112863 4.579446 4.582294 4.737590 41 H 3.843130 3.799798 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883185 5.049011 4.694394 5.099569 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147988 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761414 8.698706 29 C 6.577018 8.976595 8.525818 12.817243 9.498397 30 C 5.864121 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742787 7.899968 7.000943 8.754375 7.067411 33 H 5.678763 7.567935 7.152580 11.175950 7.999193 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765446 4.026230 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657876 6.846729 42 H 7.644975 10.048180 9.605932 13.832883 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554750 3.868026 3.482111 8.045065 4.412427 46 H 2.756352 4.800024 4.171413 8.521409 5.053211 47 H 2.703750 4.533906 4.422271 9.434096 5.598108 48 H 3.435150 5.727513 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953858 7.854236 6.653602 27 C 8.631959 9.526693 9.276599 8.065703 6.996296 28 C 10.018274 10.911241 10.636136 9.404706 8.362133 29 C 10.782670 11.776739 11.628587 10.451187 9.325328 30 C 10.267707 11.364892 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113272 9.079635 7.826279 32 H 7.823540 8.251837 7.974964 7.226978 6.743148 33 H 9.005236 9.959584 10.014583 9.120719 8.074694 34 H 5.036427 5.925829 5.772511 4.664976 3.476291 35 H 6.797580 8.063921 8.384218 7.524799 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577512 7.315509 6.349743 42 H 11.861377 12.843070 12.665591 11.468488 10.366068 43 H 11.001870 12.151917 12.250623 11.211197 9.959060 44 H 7.010616 8.165476 8.485957 7.726770 6.498296 45 H 5.331472 6.429951 6.739189 6.040909 4.859258 46 H 6.417608 7.396499 7.258844 6.092110 4.864794 47 H 6.812398 7.961409 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214692 7.003697 7.075285 33 H 3.018912 3.481531 3.849934 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046867 5.008008 5.060574 4.100380 36 H 7.271944 8.291977 9.588565 10.018195 9.197049 37 H 8.273238 9.076810 10.449919 11.100003 10.460128 38 H 9.978299 10.545609 11.931027 12.767672 12.311516 39 H 8.081010 8.106314 9.389815 10.529011 10.516401 40 H 5.844105 6.074378 7.418323 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686417 4.788442 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820578 7.100367 4.726617 3.485012 0.000000 36 H 7.826833 8.702816 8.494176 5.181378 5.218364 37 H 9.080448 8.285074 9.183322 5.565400 6.814436 38 H 10.967207 8.999701 10.797551 6.948125 8.936902 39 H 9.378637 7.280414 9.398030 4.963893 8.061437 40 H 7.076281 6.399119 7.495952 2.707395 5.603935 41 H 3.371094 5.068164 4.058603 3.174319 4.530464 42 H 3.392060 7.764003 4.608202 6.933763 6.070016 43 H 2.137565 7.881413 3.954689 6.553471 4.571053 44 H 2.792004 5.162236 2.694240 3.639105 2.571642 45 H 4.094197 4.606681 3.797304 2.549808 3.052571 46 H 4.261734 7.299521 6.146614 2.623854 3.063630 47 H 4.435728 8.523281 6.748381 3.873244 2.518946 48 H 3.082651 7.767275 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254191 5.385853 42 H 11.086351 12.184544 13.838419 11.504253 9.449577 43 H 9.710696 11.110889 13.067707 11.483669 9.191347 44 H 5.971062 7.013152 8.966891 8.252882 6.073604 45 H 4.767244 5.424335 7.242413 6.626244 4.571486 46 H 5.816238 6.863623 8.427884 6.311725 3.970327 47 H 5.433847 7.013341 8.901915 7.516216 5.117616 48 H 6.732686 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540847 7.162931 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371824639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827914976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000026 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2254 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003226 -0.000001995 2 9 -0.000000514 -0.000001503 -0.000000896 3 9 0.000002345 0.000003036 0.000001445 4 8 0.000000718 0.000000843 0.000000431 5 7 -0.000002276 0.000000631 0.000001147 6 7 -0.000002388 0.000001484 0.000001455 7 7 -0.000002684 0.000002272 0.000002298 8 7 0.000000435 -0.000001001 -0.000000914 9 7 -0.000000046 0.000001699 0.000001105 10 6 -0.000002883 0.000002537 0.000002228 11 6 -0.000002443 0.000001210 0.000001481 12 6 -0.000001391 -0.000000301 0.000000120 13 6 0.000000059 -0.000000103 -0.000000100 14 6 0.000000845 -0.000001250 -0.000001091 15 6 0.000002425 -0.000001085 -0.000001330 16 6 0.000000503 -0.000001754 -0.000001161 17 6 -0.000000507 -0.000002831 -0.000001743 18 6 -0.000000044 -0.000001512 -0.000001013 19 6 -0.000000036 0.000001147 0.000000755 20 6 -0.000000053 -0.000000898 -0.000000604 21 6 -0.000000851 -0.000001384 -0.000000652 22 6 -0.000000890 -0.000000708 -0.000000267 23 6 0.000000055 0.000000399 0.000000330 24 6 0.000000776 0.000000951 0.000000478 25 6 0.000000729 0.000000311 -0.000000045 26 6 0.000000618 0.000000317 0.000000092 27 6 0.000001271 0.000001496 0.000000725 28 6 0.000001598 0.000001962 0.000000831 29 6 0.000001285 0.000001181 0.000000496 30 6 0.000000562 0.000000018 -0.000000095 31 6 0.000000314 -0.000000373 -0.000000380 32 1 -0.000003182 0.000003140 0.000002842 33 1 -0.000002374 0.000000915 0.000001090 34 1 0.000000576 0.000000506 0.000000140 35 1 0.000000411 -0.000002017 -0.000001411 36 1 -0.000000831 -0.000003480 -0.000002129 37 1 -0.000001463 -0.000002288 -0.000001133 38 1 -0.000001453 -0.000001094 -0.000000362 39 1 0.000001369 0.000001858 0.000000876 40 1 0.000001362 0.000000662 0.000000102 41 1 0.000001597 0.000002086 0.000001008 42 1 0.000001562 0.000001546 0.000000646 43 1 0.000000274 -0.000000578 -0.000000445 44 1 -0.000001894 -0.000001032 -0.000000187 45 1 -0.000001790 -0.000000720 -0.000000054 46 1 0.000002886 -0.000000341 -0.000000922 47 1 0.000002908 -0.000001898 -0.000001964 48 1 0.000002788 -0.000000830 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003480 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000038 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 42 DE= 6.32D-11 DEPred=-1.90D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00261 0.00297 0.00329 0.00428 0.00840 Eigenvalues --- 0.00892 0.01049 0.01421 0.01549 0.01650 Eigenvalues --- 0.01805 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02228 Eigenvalues --- 0.02232 0.02243 0.02252 0.02286 0.02430 Eigenvalues --- 0.02484 0.02536 0.02925 0.03310 0.04517 Eigenvalues --- 0.04803 0.04825 0.05158 0.05499 0.05545 Eigenvalues --- 0.05642 0.05968 0.06263 0.06669 0.06855 Eigenvalues --- 0.07671 0.08424 0.08455 0.09448 0.12504 Eigenvalues --- 0.15046 0.15623 0.15758 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16025 0.16035 0.16162 0.16770 0.18455 Eigenvalues --- 0.19304 0.19444 0.20778 0.22051 0.22144 Eigenvalues --- 0.22626 0.22965 0.23381 0.23585 0.23934 Eigenvalues --- 0.24311 0.24676 0.24870 0.24986 0.25026 Eigenvalues --- 0.25089 0.25364 0.25844 0.25931 0.26818 Eigenvalues --- 0.28147 0.29216 0.30196 0.30409 0.30789 Eigenvalues --- 0.31478 0.33292 0.34431 0.34470 0.34537 Eigenvalues --- 0.34660 0.34764 0.34884 0.34989 0.35305 Eigenvalues --- 0.35360 0.35388 0.35417 0.35431 0.35480 Eigenvalues --- 0.35759 0.35926 0.35967 0.36491 0.36942 Eigenvalues --- 0.40378 0.41089 0.41940 0.42086 0.42306 Eigenvalues --- 0.43019 0.43792 0.45372 0.45866 0.46290 Eigenvalues --- 0.46453 0.46895 0.47000 0.47128 0.47381 Eigenvalues --- 0.47812 0.47878 0.49109 0.50785 0.52250 Eigenvalues --- 0.52474 0.53747 0.54232 0.55832 0.59338 Eigenvalues --- 0.64241 0.67570 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.04293201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60852933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 -0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00002 -0.00002 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13833 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-0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.379422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980032 6.701042 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453619 9.489737 0.045717 4 8 0 1.048726 8.394755 4.496551 5 7 0 1.085636 11.151006 5.101074 6 7 0 2.099160 10.864257 5.943970 7 7 0 2.720126 12.465412 4.470021 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815264 4.274213 11.918046 10 6 0 3.051932 11.679423 5.526765 11 6 0 1.474374 12.097739 4.227884 12 6 0 -0.145475 10.401980 5.141274 13 6 0 -0.085828 9.166868 4.199561 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373744 7.096063 3.443591 16 6 0 -1.518343 7.871267 5.796140 17 6 0 -2.201466 7.295579 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745707 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089202 6.422504 10.051704 22 6 0 0.858083 5.859999 10.892430 23 6 0 2.036351 5.324100 10.351618 24 6 0 2.254324 5.359032 8.967172 25 6 0 1.297625 5.920784 8.135312 26 6 0 0.057072 9.646513 2.764078 27 6 0 1.197634 9.329740 2.026555 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608158 0.125777 30 6 0 -0.760674 10.930799 0.851130 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019785 11.711731 6.008388 33 1 0 0.825653 12.483176 3.454269 34 1 0 0.860965 7.951816 5.348073 35 1 0 -2.244082 8.951530 4.121469 36 1 0 -2.739460 7.102559 8.976078 37 1 0 -0.985711 6.857017 10.482776 38 1 0 0.698348 5.840155 11.965561 39 1 0 3.167672 4.944124 8.553202 40 1 0 1.457898 5.943517 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530384 10.966636 -0.887200 43 1 0 -1.543318 11.551550 0.427777 44 1 0 -0.972219 11.058498 4.867398 45 1 0 -0.283422 10.075679 6.173362 46 1 0 -0.493034 6.482800 3.647098 47 1 0 -2.268696 6.487762 3.597702 48 1 0 -1.344313 7.409101 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410566 3.869599 5.494345 2.822009 0.000000 6 N 5.903553 5.169920 6.066658 3.049077 1.349048 7 N 7.600623 5.291534 5.338552 4.400515 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341731 9 N 9.345731 12.620653 13.038710 8.928112 10.060431 10 C 7.186178 5.817395 5.932503 3.982866 2.080086 11 C 6.561685 3.987721 5.025049 3.737038 1.345318 12 C 4.052635 3.007531 5.792425 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900299 2.440975 3.831055 15 C 3.744850 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245057 17 C 1.715362 6.297670 9.523104 4.945676 5.866513 18 C 2.542094 6.307700 8.759632 4.032417 5.282369 19 C 8.185282 11.505858 12.148089 7.894877 9.063112 20 C 3.980493 7.581795 9.431818 4.690864 5.974305 21 C 4.701270 8.664656 10.770034 6.003697 6.946058 22 C 6.075833 9.885879 11.548676 6.882485 7.847697 23 C 6.760519 10.151415 11.123769 6.684768 7.900944 24 C 6.290487 9.250080 9.833352 5.536743 7.061127 25 C 4.973160 7.935793 8.917135 4.407160 6.050353 26 C 5.253353 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601751 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590270 1.356292 4.072519 3.683150 3.632080 32 H 7.976573 6.891718 6.553135 4.702677 3.121996 33 H 6.739763 3.371367 4.819666 4.225080 2.134065 34 H 4.087423 4.771102 5.746018 0.978028 3.216567 35 H 2.857147 2.263695 6.242582 3.360547 4.109057 36 H 2.451842 7.209389 10.602738 6.007187 6.785053 37 H 4.427605 8.672835 11.300106 6.506801 7.189683 38 H 6.778052 10.747009 12.589008 7.901573 8.687711 39 H 7.115990 9.694353 9.672114 5.731771 7.401179 40 H 4.910691 7.321558 7.925026 3.572312 5.577162 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312181 6.119313 3.364116 2.073145 45 H 3.468130 3.841206 6.736672 2.722465 2.044615 46 H 4.222890 4.648064 5.540251 2.598878 5.137937 47 H 3.519442 4.381917 6.627874 3.930629 5.937804 48 H 4.645579 3.478846 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373317 0.000000 9 N 9.058878 11.125113 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811641 0.000000 11 C 2.203812 1.321254 5.611509 11.217216 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464661 13 C 3.270820 4.339000 2.937753 9.936378 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687488 15 C 5.701950 6.829585 3.157888 10.329812 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975136 7.989162 2.304894 7.760507 7.295627 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127951 10.255566 6.472094 1.163149 8.968459 20 C 5.548379 7.778869 2.454813 5.389979 6.765620 21 C 6.433628 8.692769 3.724317 4.831484 7.614263 22 C 7.146337 9.399256 4.867691 3.508778 8.213954 23 C 7.079876 9.276803 5.075494 2.592391 8.043678 24 C 6.282621 8.422706 4.238720 3.510132 7.240161 25 C 5.466476 7.634790 2.858024 4.833092 6.560796 26 C 3.970483 4.236543 4.396730 11.259696 4.553499 27 C 4.302747 4.256871 5.161150 11.412797 4.605530 28 C 5.370650 4.787573 6.516200 12.722894 5.422559 29 C 6.071536 5.271233 7.188679 13.818817 6.119121 30 C 5.841241 5.250464 6.664541 13.701313 6.079306 31 C 4.860600 4.753979 5.332191 12.487252 5.347598 32 H 2.100277 2.150284 6.310782 9.501714 1.081547 33 H 3.231305 2.149673 6.097999 12.163896 3.146041 34 H 3.220331 4.959839 1.883494 8.088090 4.327508 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837858 8.880981 3.348658 7.721342 8.147741 37 H 6.795230 9.018899 4.065624 5.637397 8.007510 38 H 7.966394 10.206113 5.828416 3.488495 9.005250 39 H 6.557269 8.569856 4.881158 3.491465 7.384915 40 H 5.086904 7.130963 2.510433 5.649562 6.148240 41 H 4.084772 4.315096 4.907272 10.598838 4.391774 42 H 7.009738 5.978387 8.265159 14.817331 6.928580 43 H 6.645931 5.945741 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741641 9.135515 3.756950 46 H 5.585002 6.840559 2.961154 9.583729 6.565427 47 H 6.613384 7.834640 3.474055 10.542414 7.680086 48 H 6.031493 6.810632 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808929 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731520 4.782194 3.914761 4.692835 18 C 6.609501 4.329700 4.227931 3.662466 4.346791 19 C 10.259300 8.881900 8.854026 8.890795 9.230506 20 C 7.305622 5.296644 5.227194 4.916819 5.465516 21 C 8.280697 6.320738 6.463678 6.130274 6.765418 22 C 9.149065 7.396791 7.524683 7.324621 7.873633 23 C 9.148668 7.595586 7.557666 7.515908 7.905026 24 C 8.275225 6.769628 6.534986 6.570470 6.833015 25 C 7.311225 5.579241 5.285938 5.210499 5.525372 26 C 3.187473 2.502562 1.520227 2.534743 3.002294 27 C 3.547429 3.557403 2.528983 3.631940 3.689077 28 C 4.179704 4.690366 3.804121 4.784723 4.699753 29 C 4.498679 5.047433 4.346545 5.135823 5.140762 30 C 4.214220 4.366171 3.844328 4.425913 4.669252 31 C 3.565262 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519113 4.804050 5.818802 34 H 4.338176 2.656877 1.921419 2.480038 3.058314 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685127 5.841083 4.953382 5.698564 37 H 8.522961 6.465632 6.754553 6.299401 7.053923 38 H 9.981545 8.251860 8.484852 8.258926 8.859732 39 H 8.529352 7.239226 6.882661 7.046280 7.166828 40 H 6.775784 5.112808 4.579410 4.582285 4.737609 41 H 3.843117 3.799801 2.721869 3.875349 3.838893 42 H 5.323025 6.092464 5.430840 6.189786 6.112512 43 H 4.883195 5.049012 4.694394 5.099569 5.382867 44 H 2.734011 1.090654 2.193162 2.815841 4.229579 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977922 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712938 3.507813 2.173008 1.093032 48 H 5.769025 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698706 29 C 6.577017 8.976598 8.525819 12.817241 9.498398 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513045 6.827973 6.574229 11.410093 7.713691 32 H 6.742779 7.899968 7.000931 8.754335 7.067391 33 H 5.678766 7.567955 7.152585 11.175932 7.999190 34 H 2.422469 4.141953 3.118421 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657874 6.846729 42 H 7.644974 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762135 8.637902 13.545657 9.826045 44 H 3.364410 5.084683 4.956139 9.801097 6.064949 45 H 2.554752 3.868042 3.482119 8.045063 4.412432 46 H 2.756353 4.800019 4.171415 8.521419 5.053216 47 H 2.703747 4.533893 4.422267 9.434101 5.598107 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953857 7.854220 6.653584 27 C 8.631975 9.526707 9.276598 8.065685 6.996277 28 C 10.018290 10.911255 10.636135 9.404688 8.362115 29 C 10.782686 11.776754 11.628586 10.451170 9.325310 30 C 10.267724 11.364906 11.380584 10.295870 9.077233 31 C 8.911596 10.035213 10.113273 9.079621 7.826263 32 H 7.823561 8.251848 7.974929 7.226897 6.743073 33 H 9.005268 9.959607 10.014569 9.120670 8.074646 34 H 5.036443 5.925842 5.772511 4.664960 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289408 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959411 8.577511 7.315491 6.349723 42 H 11.861393 12.843084 12.665590 11.468471 10.366051 43 H 11.001888 12.151931 12.250623 11.211183 9.959045 44 H 7.010648 8.165500 8.485957 7.726747 6.498273 45 H 5.331505 6.429976 6.739189 6.040884 4.859229 46 H 6.417608 7.396501 7.258853 6.092127 4.864810 47 H 6.812386 7.961400 8.093387 7.110762 5.799139 48 H 7.819728 8.912245 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214718 7.003723 7.075306 33 H 3.018897 3.481508 3.849913 3.845888 3.420912 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271949 8.291979 9.588567 10.018198 9.197054 37 H 8.273269 9.076840 10.449949 11.100033 10.460159 38 H 9.978321 10.545632 11.931051 12.767696 12.311539 39 H 8.080981 8.106282 9.389783 10.528981 10.516373 40 H 5.844070 6.074340 7.418286 8.428339 8.269183 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107405 5.411575 46 H 3.330379 3.686406 4.788429 5.494089 5.260587 47 H 4.010216 4.749819 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954909 4.911310 0.000000 35 H 2.820580 7.100367 4.726622 3.485011 0.000000 36 H 7.826839 8.702819 8.494201 5.181382 5.218364 37 H 9.080480 8.285130 9.183388 5.565426 6.814448 38 H 10.967230 8.999737 10.797594 6.948145 8.936908 39 H 9.378611 7.280294 9.397951 4.963866 8.061429 40 H 7.076251 6.399005 7.495871 2.707350 5.603926 41 H 3.371094 5.068181 4.058577 3.174318 4.530462 42 H 3.392060 7.764034 4.608192 6.933762 6.070016 43 H 2.137565 7.881433 3.954694 6.553470 4.571054 44 H 2.792004 5.162235 2.694250 3.639105 2.571646 45 H 4.094197 4.606677 3.797309 2.549807 3.052567 46 H 4.261729 7.299517 6.146596 2.623859 3.063630 47 H 4.435728 8.523277 6.748375 3.873246 2.518947 48 H 3.082648 7.767281 5.619030 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737231 9.999360 7.254158 5.385811 42 H 11.086354 12.184575 13.838443 11.504223 9.449544 43 H 9.710702 11.110920 13.067730 11.483642 9.191318 44 H 5.971084 7.013208 8.966929 8.252842 6.073558 45 H 4.767262 5.424393 7.242452 6.626201 4.571431 46 H 5.816232 6.863618 8.427883 6.311747 3.970353 47 H 5.433832 7.013319 8.901900 7.516242 5.117649 48 H 6.732678 8.112855 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503276 0.000000 45 H 4.540850 7.162934 6.064427 1.773673 0.000000 46 H 3.524533 6.458486 6.095847 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842364 48 H 3.562236 5.191761 4.590865 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371686562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827776984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2771 366. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2837 2430. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000003224 -0.000002147 2 9 -0.000000355 -0.000001547 -0.000000953 3 9 0.000002377 0.000003052 0.000001408 4 8 0.000000666 0.000000845 0.000000247 5 7 -0.000001973 0.000001085 0.000000805 6 7 -0.000002242 0.000001453 0.000001729 7 7 -0.000003213 0.000002533 0.000002271 8 7 0.000000337 -0.000000927 -0.000000604 9 7 -0.000000040 0.000001710 0.000001109 10 6 -0.000002771 0.000002080 0.000002292 11 6 -0.000002468 0.000001183 0.000001379 12 6 -0.000001631 -0.000000585 0.000000083 13 6 0.000000277 0.000000006 -0.000000149 14 6 0.000000806 -0.000001408 -0.000000972 15 6 0.000002500 -0.000001005 -0.000001233 16 6 0.000000360 -0.000001693 -0.000001313 17 6 -0.000000394 -0.000002756 -0.000001824 18 6 0.000000026 -0.000001694 -0.000001029 19 6 0.000000067 0.000001055 0.000000837 20 6 -0.000000030 -0.000000883 -0.000000531 21 6 -0.000000823 -0.000001347 -0.000000832 22 6 -0.000000699 -0.000000737 -0.000000295 23 6 -0.000000222 0.000000555 0.000000276 24 6 0.000000705 0.000000943 0.000000389 25 6 0.000000734 0.000000240 0.000000079 26 6 0.000000554 0.000000330 0.000000097 27 6 0.000001394 0.000001516 0.000000610 28 6 0.000001538 0.000001888 0.000001052 29 6 0.000001341 0.000001220 0.000000403 30 6 0.000000614 0.000000024 -0.000000154 31 6 0.000000048 -0.000000354 -0.000000157 32 1 -0.000003100 0.000003182 0.000002865 33 1 -0.000002282 0.000000833 0.000001219 34 1 0.000000535 0.000000453 0.000000299 35 1 0.000000391 -0.000001961 -0.000001431 36 1 -0.000000763 -0.000003503 -0.000002088 37 1 -0.000001486 -0.000002227 -0.000001126 38 1 -0.000001430 -0.000001075 -0.000000369 39 1 0.000001345 0.000001821 0.000000907 40 1 0.000001333 0.000000629 0.000000098 41 1 0.000001567 0.000002111 0.000000986 42 1 0.000001546 0.000001551 0.000000656 43 1 0.000000260 -0.000000574 -0.000000458 44 1 -0.000001911 -0.000001005 -0.000000286 45 1 -0.000001789 -0.000000670 0.000000028 46 1 0.000002855 -0.000000348 -0.000000941 47 1 0.000002880 -0.000001939 -0.000001989 48 1 0.000002789 -0.000000833 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000056 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 43 DE= -6.87D-11 DEPred=-1.38D-11 R= 4.98D+00 Trust test= 4.98D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00350 0.00457 0.00834 Eigenvalues --- 0.00886 0.01041 0.01423 0.01548 0.01649 Eigenvalues --- 0.01805 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02172 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02227 Eigenvalues --- 0.02234 0.02243 0.02253 0.02285 0.02429 Eigenvalues --- 0.02484 0.02538 0.02926 0.03312 0.04516 Eigenvalues --- 0.04809 0.04840 0.05159 0.05497 0.05542 Eigenvalues --- 0.05643 0.05967 0.06309 0.06659 0.06850 Eigenvalues --- 0.07585 0.08427 0.08458 0.09447 0.12484 Eigenvalues --- 0.14956 0.15610 0.15740 0.15899 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16035 0.16158 0.16748 0.18463 Eigenvalues --- 0.19291 0.19436 0.20853 0.22051 0.22155 Eigenvalues --- 0.22657 0.22964 0.23373 0.23595 0.23931 Eigenvalues --- 0.24299 0.24674 0.24869 0.24984 0.25027 Eigenvalues --- 0.25093 0.25344 0.25843 0.25930 0.26825 Eigenvalues --- 0.28097 0.29212 0.30191 0.30395 0.30771 Eigenvalues --- 0.31397 0.33292 0.34430 0.34469 0.34536 Eigenvalues --- 0.34664 0.34762 0.34883 0.34981 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35430 0.35480 Eigenvalues --- 0.35754 0.35922 0.35966 0.36487 0.36943 Eigenvalues --- 0.40413 0.41093 0.41946 0.42052 0.42303 Eigenvalues --- 0.43006 0.43757 0.45372 0.45834 0.46321 Eigenvalues --- 0.46443 0.46893 0.46998 0.47130 0.47373 Eigenvalues --- 0.47809 0.47869 0.49035 0.50769 0.52262 Eigenvalues --- 0.52476 0.53784 0.54220 0.55804 0.59352 Eigenvalues --- 0.64125 0.67534 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.28051231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51630837D-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 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 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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 0.000029 0.000004 NO Predicted change in Energy=-1.744397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453636 9.489758 0.045728 4 8 0 1.048730 8.394752 4.496552 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099159 10.864262 5.943957 7 7 0 2.720095 12.465443 4.470023 8 7 0 -0.528352 7.361659 6.474599 9 7 0 3.815256 4.274193 11.918044 10 6 0 3.051920 11.679443 5.526753 11 6 0 1.474345 12.097759 4.227891 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058544 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422548 10.051708 22 6 0 0.858104 5.860038 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254297 5.358975 8.967166 25 6 0 1.297602 5.920732 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019776 11.711756 6.008369 33 1 0 0.825614 12.483198 3.454287 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985667 6.857101 10.482781 38 1 0 0.698387 5.840230 11.965568 39 1 0 3.167626 4.944028 8.553193 40 1 0 1.457856 5.943431 7.062750 41 1 0 1.969176 8.714702 2.472978 42 1 0 0.530396 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283422 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344297 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494335 2.822015 0.000000 6 N 5.903547 5.169915 6.066631 3.049075 1.349048 7 N 7.600609 5.291523 5.338547 4.400533 2.190307 8 N 2.553942 5.228352 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038712 8.928113 10.060447 10 C 7.186171 5.817387 5.932479 3.982874 2.080086 11 C 6.561667 3.987712 5.025054 3.737056 1.345318 12 C 4.052619 3.007532 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945672 5.866501 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505859 12.148090 7.894878 9.063127 20 C 3.980492 7.581793 9.431819 4.690863 5.974309 21 C 4.701271 8.664639 10.770019 6.003680 6.946029 22 C 6.075833 9.885865 11.548663 6.882471 7.847676 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290485 9.250093 9.833370 5.536761 7.061172 25 C 4.973157 7.935806 8.917154 4.407181 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922776 2.347202 3.613452 4.795263 4.638889 31 C 5.590263 1.356292 4.072519 3.683150 3.632074 32 H 7.976570 6.891710 6.553103 4.702682 3.121996 33 H 6.739738 3.371357 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263692 6.242584 3.360546 4.109056 36 H 2.451844 7.209380 10.602738 6.007182 6.785039 37 H 4.427606 8.672804 11.300078 6.506771 7.189624 38 H 6.778053 10.746987 12.588985 7.901552 8.687672 39 H 7.115987 9.694377 9.672146 5.731802 7.401250 40 H 4.910686 7.321584 7.925063 3.572357 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884601 4.509107 2.598153 5.988993 6.016775 43 H 7.363396 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312182 6.119312 3.364116 2.073144 45 H 3.468116 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648065 5.540266 2.598877 5.137941 47 H 3.519458 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058902 11.125150 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811677 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829593 3.157884 10.329804 6.703241 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975134 7.989153 2.304894 7.760505 7.295624 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127973 10.255600 6.472093 1.163149 8.968493 20 C 5.548390 7.778882 2.454813 5.389979 6.765636 21 C 6.433604 8.692744 3.724313 4.831485 7.614241 22 C 7.146320 9.399241 4.867687 3.508779 8.213941 23 C 7.079896 9.276831 5.075493 2.592391 8.043707 24 C 6.282678 8.422775 4.238722 3.510132 7.240232 25 C 5.466534 7.634856 2.858028 4.833092 6.560864 26 C 3.970471 4.236542 4.396730 11.259697 4.553490 27 C 4.302727 4.256872 5.161152 11.412799 4.605515 28 C 5.370626 4.787566 6.516202 12.722896 5.422537 29 C 6.071515 5.271220 7.188681 13.818819 6.119098 30 C 5.841225 5.250450 6.664542 13.701315 6.079288 31 C 4.860589 4.753970 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310799 9.501759 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146042 34 H 3.220336 4.959859 1.883495 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837853 8.880967 3.348658 7.721338 8.147734 37 H 6.795176 9.018837 4.065616 5.637398 8.007453 38 H 7.966358 10.206074 5.828411 3.488495 9.005213 39 H 6.557355 8.569962 4.881163 3.491464 7.385022 40 H 5.086997 7.131067 2.510441 5.649563 6.148346 41 H 4.084751 4.315104 4.907275 10.598839 4.391761 42 H 7.009715 5.978372 8.265161 14.817332 6.928554 43 H 6.645917 5.945723 7.426261 14.618494 6.865282 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585001 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031486 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158650 4.731505 4.782188 3.914760 4.692841 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259322 8.881904 8.854027 8.890793 9.230499 20 C 7.305629 5.296641 5.227192 4.916818 5.465514 21 C 8.280668 6.320708 6.463660 6.130267 6.765420 22 C 9.149046 7.396769 7.524669 7.324615 7.873633 23 C 9.148686 7.595587 7.557666 7.515907 7.905019 24 C 8.275280 6.769654 6.535002 6.570473 6.833003 25 C 7.311278 5.579269 5.285956 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747355 2.170376 1.093202 2.158649 36 H 8.077950 5.685111 5.841077 4.953383 5.698572 37 H 8.522898 6.465580 6.754522 6.299390 7.053928 38 H 9.981504 8.251824 8.484831 8.258919 8.859734 39 H 8.529438 7.239271 6.882689 7.046286 7.166812 40 H 6.775873 5.112862 4.579446 4.582293 4.737589 41 H 3.843130 3.799798 2.721869 3.875352 3.838899 42 H 5.323019 6.092461 5.430839 6.189789 6.112519 43 H 4.883184 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976595 8.525818 12.817243 9.498397 30 C 5.864121 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742787 7.899969 7.000944 8.754377 7.067412 33 H 5.678763 7.567935 7.152580 11.175951 7.999193 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554750 3.868027 3.482111 8.045065 4.412427 46 H 2.756352 4.800024 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435150 5.727512 5.398276 10.192249 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065703 6.996296 28 C 10.018274 10.911241 10.636136 9.404705 8.362133 29 C 10.782670 11.776739 11.628587 10.451187 9.325327 30 C 10.267708 11.364892 11.380584 10.295885 9.077248 31 C 8.911579 10.035199 10.113273 9.079635 7.826279 32 H 7.823543 8.251840 7.974966 7.226979 6.743149 33 H 9.005237 9.959585 10.014583 9.120720 8.074694 34 H 5.036428 5.925829 5.772511 4.664976 3.476291 35 H 6.797580 8.063921 8.384218 7.524798 6.151431 36 H 2.939958 4.261302 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577512 7.315509 6.349743 42 H 11.861377 12.843070 12.665591 11.468488 10.366068 43 H 11.001871 12.151917 12.250624 11.211197 9.959060 44 H 7.010616 8.165476 8.485957 7.726769 6.498296 45 H 5.331473 6.429951 6.739189 6.040909 4.859258 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093383 7.110745 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214690 7.003696 7.075284 33 H 3.018912 3.481531 3.849934 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273238 9.076811 10.449919 11.100003 10.460129 38 H 9.978299 10.545609 11.931028 12.767673 12.311516 39 H 8.081009 8.106313 9.389814 10.529011 10.516401 40 H 5.844105 6.074378 7.418322 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686417 4.788442 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826833 8.702818 8.494176 5.181379 5.218364 37 H 9.080449 8.285077 9.183324 5.565400 6.814437 38 H 10.967208 8.999704 10.797552 6.948126 8.936902 39 H 9.378637 7.280415 9.398030 4.963892 8.061437 40 H 7.076281 6.399119 7.495952 2.707394 5.603935 41 H 3.371094 5.068163 4.058604 3.174318 4.530464 42 H 3.392060 7.764002 4.608201 6.933762 6.070016 43 H 2.137565 7.881412 3.954688 6.553470 4.571053 44 H 2.792004 5.162236 2.694240 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549808 3.052572 46 H 4.261734 7.299521 6.146614 2.623854 3.063630 47 H 4.435729 8.523281 6.748381 3.873244 2.518946 48 H 3.082651 7.767275 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254191 5.385852 42 H 11.086351 12.184545 13.838419 11.504253 9.449576 43 H 9.710696 11.110890 13.067707 11.483669 9.191346 44 H 5.971062 7.013153 8.966891 8.252882 6.073603 45 H 4.767245 5.424336 7.242414 6.626243 4.571485 46 H 5.816238 6.863623 8.427884 6.311725 3.970327 47 H 5.433847 7.013341 8.901915 7.516216 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371659365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827749696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000024 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003225 -0.000002006 2 9 -0.000000496 -0.000001509 -0.000000886 3 9 0.000002345 0.000003036 0.000001446 4 8 0.000000725 0.000000827 0.000000454 5 7 -0.000002269 0.000000597 0.000001133 6 7 -0.000002406 0.000001529 0.000001474 7 7 -0.000002674 0.000002268 0.000002303 8 7 0.000000439 -0.000000990 -0.000000904 9 7 -0.000000038 0.000001696 0.000001111 10 6 -0.000002863 0.000002517 0.000002211 11 6 -0.000002456 0.000001234 0.000001501 12 6 -0.000001390 -0.000000298 0.000000104 13 6 0.000000052 -0.000000107 -0.000000106 14 6 0.000000841 -0.000001239 -0.000001095 15 6 0.000002424 -0.000001089 -0.000001331 16 6 0.000000489 -0.000001758 -0.000001167 17 6 -0.000000494 -0.000002825 -0.000001747 18 6 -0.000000043 -0.000001530 -0.000001014 19 6 -0.000000057 0.000001158 0.000000739 20 6 -0.000000053 -0.000000896 -0.000000607 21 6 -0.000000849 -0.000001385 -0.000000652 22 6 -0.000000878 -0.000000712 -0.000000268 23 6 0.000000058 0.000000398 0.000000328 24 6 0.000000774 0.000000949 0.000000490 25 6 0.000000733 0.000000309 -0.000000040 26 6 0.000000602 0.000000318 0.000000081 27 6 0.000001273 0.000001497 0.000000724 28 6 0.000001607 0.000001957 0.000000834 29 6 0.000001285 0.000001183 0.000000491 30 6 0.000000559 0.000000021 -0.000000093 31 6 0.000000296 -0.000000377 -0.000000365 32 1 -0.000003182 0.000003140 0.000002841 33 1 -0.000002374 0.000000917 0.000001089 34 1 0.000000589 0.000000499 0.000000141 35 1 0.000000410 -0.000002013 -0.000001414 36 1 -0.000000830 -0.000003478 -0.000002128 37 1 -0.000001464 -0.000002287 -0.000001134 38 1 -0.000001453 -0.000001094 -0.000000364 39 1 0.000001366 0.000001859 0.000000877 40 1 0.000001361 0.000000662 0.000000103 41 1 0.000001596 0.000002088 0.000001005 42 1 0.000001563 0.000001547 0.000000643 43 1 0.000000274 -0.000000577 -0.000000444 44 1 -0.000001902 -0.000001030 -0.000000192 45 1 -0.000001791 -0.000000723 -0.000000057 46 1 0.000002887 -0.000000342 -0.000000922 47 1 0.000002909 -0.000001897 -0.000001964 48 1 0.000002788 -0.000000827 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001452 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 0.000000036 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 44 DE= 4.77D-11 DEPred=-1.74D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00261 0.00298 0.00330 0.00429 0.00841 Eigenvalues --- 0.00892 0.01049 0.01423 0.01550 0.01650 Eigenvalues --- 0.01806 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02228 Eigenvalues --- 0.02233 0.02243 0.02253 0.02286 0.02431 Eigenvalues --- 0.02484 0.02536 0.02925 0.03314 0.04517 Eigenvalues --- 0.04803 0.04825 0.05158 0.05502 0.05546 Eigenvalues --- 0.05642 0.05969 0.06272 0.06669 0.06855 Eigenvalues --- 0.07669 0.08424 0.08455 0.09448 0.12506 Eigenvalues --- 0.15048 0.15628 0.15759 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16025 0.16036 0.16162 0.16777 0.18452 Eigenvalues --- 0.19310 0.19443 0.20788 0.22051 0.22147 Eigenvalues --- 0.22632 0.22967 0.23386 0.23595 0.23935 Eigenvalues --- 0.24318 0.24677 0.24872 0.24987 0.25027 Eigenvalues --- 0.25089 0.25363 0.25844 0.25938 0.26855 Eigenvalues --- 0.28160 0.29217 0.30196 0.30410 0.30790 Eigenvalues --- 0.31466 0.33292 0.34431 0.34470 0.34538 Eigenvalues --- 0.34660 0.34764 0.34887 0.34988 0.35305 Eigenvalues --- 0.35360 0.35388 0.35417 0.35431 0.35482 Eigenvalues --- 0.35758 0.35928 0.35976 0.36490 0.36945 Eigenvalues --- 0.40394 0.41094 0.41954 0.42091 0.42306 Eigenvalues --- 0.43019 0.43785 0.45372 0.45857 0.46289 Eigenvalues --- 0.46452 0.46895 0.47000 0.47132 0.47382 Eigenvalues --- 0.47812 0.47877 0.49110 0.50788 0.52265 Eigenvalues --- 0.52479 0.53764 0.54239 0.55833 0.59338 Eigenvalues --- 0.64240 0.67571 1.26798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.78446361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61072874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.306543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980031 6.701042 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453619 9.489737 0.045716 4 8 0 1.048726 8.394754 4.496551 5 7 0 1.085636 11.151006 5.101074 6 7 0 2.099160 10.864256 5.943970 7 7 0 2.720126 12.465412 4.470022 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815264 4.274214 11.918046 10 6 0 3.051932 11.679423 5.526765 11 6 0 1.474374 12.097739 4.227884 12 6 0 -0.145475 10.401980 5.141274 13 6 0 -0.085828 9.166868 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443591 16 6 0 -1.518343 7.871267 5.796140 17 6 0 -2.201466 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745707 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089201 6.422506 10.051704 22 6 0 0.858084 5.860000 10.892430 23 6 0 2.036351 5.324100 10.351618 24 6 0 2.254323 5.359031 8.967172 25 6 0 1.297625 5.920783 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760674 10.930800 0.851130 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019785 11.711730 6.008388 33 1 0 0.825653 12.483177 3.454270 34 1 0 0.860965 7.951816 5.348073 35 1 0 -2.244082 8.951530 4.121469 36 1 0 -2.739460 7.102559 8.976078 37 1 0 -0.985710 6.857019 10.482776 38 1 0 0.698349 5.840157 11.965561 39 1 0 3.167671 4.944123 8.553202 40 1 0 1.457897 5.943515 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530384 10.966637 -0.887200 43 1 0 -1.543319 11.551550 0.427778 44 1 0 -0.972219 11.058497 4.867398 45 1 0 -0.283422 10.075678 6.173361 46 1 0 -0.493034 6.482799 3.647098 47 1 0 -2.268696 6.487761 3.597701 48 1 0 -1.344313 7.409101 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410566 3.869599 5.494345 2.822009 0.000000 6 N 5.903552 5.169920 6.066658 3.049077 1.349048 7 N 7.600623 5.291534 5.338553 4.400515 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341731 9 N 9.345731 12.620653 13.038711 8.928112 10.060430 10 C 7.186178 5.817395 5.932504 3.982866 2.080086 11 C 6.561685 3.987721 5.025050 3.737038 1.345318 12 C 4.052635 3.007531 5.792425 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900299 2.440976 3.831055 15 C 3.744850 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245057 17 C 1.715362 6.297670 9.523104 4.945676 5.866512 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185282 11.505857 12.148089 7.894877 9.063111 20 C 3.980493 7.581795 9.431818 4.690864 5.974304 21 C 4.701270 8.664655 10.770034 6.003697 6.946056 22 C 6.075833 9.885878 11.548676 6.882484 7.847696 23 C 6.760518 10.151414 11.123770 6.684768 7.900943 24 C 6.290487 9.250080 9.833352 5.536743 7.061127 25 C 4.973160 7.935793 8.917136 4.407161 6.050353 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632080 32 H 7.976573 6.891718 6.553136 4.702677 3.121996 33 H 6.739763 3.371367 4.819667 4.225081 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242582 3.360547 4.109057 36 H 2.451842 7.209388 10.602738 6.007186 6.785053 37 H 4.427605 8.672834 11.300106 6.506800 7.189681 38 H 6.778052 10.747007 12.589008 7.901573 8.687710 39 H 7.115990 9.694353 9.672115 5.731772 7.401180 40 H 4.910690 7.321558 7.925027 3.572313 5.577163 41 H 6.562663 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312180 6.119313 3.364116 2.073145 45 H 3.468130 3.841205 6.736673 2.722466 2.044615 46 H 4.222890 4.648064 5.540252 2.598878 5.137937 47 H 3.519442 4.381917 6.627874 3.930629 5.937804 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373317 0.000000 9 N 9.058878 11.125112 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811640 0.000000 11 C 2.203812 1.321254 5.611509 11.217215 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270820 4.339000 2.937753 9.936378 4.233196 14 C 4.595767 5.837902 2.467770 10.021154 5.687488 15 C 5.701950 6.829586 3.157888 10.329812 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955000 17 C 5.975135 7.989162 2.304894 7.760507 7.295626 18 C 5.184261 7.302427 1.376093 6.856754 6.486256 19 C 8.127950 10.255565 6.472094 1.163149 8.968458 20 C 5.548378 7.778868 2.454813 5.389979 6.765619 21 C 6.433627 8.692768 3.724317 4.831484 7.614261 22 C 7.146335 9.399255 4.867691 3.508778 8.213952 23 C 7.079875 9.276802 5.075494 2.592391 8.043676 24 C 6.282621 8.422706 4.238720 3.510132 7.240161 25 C 5.466477 7.634791 2.858024 4.833092 6.560796 26 C 3.970484 4.236543 4.396729 11.259696 4.553499 27 C 4.302747 4.256871 5.161150 11.412797 4.605530 28 C 5.370650 4.787573 6.516200 12.722895 5.422559 29 C 6.071537 5.271234 7.188679 13.818817 6.119122 30 C 5.841241 5.250465 6.664541 13.701313 6.079306 31 C 4.860600 4.753979 5.332191 12.487252 5.347598 32 H 2.100277 2.150284 6.310782 9.501712 1.081547 33 H 3.231305 2.149673 6.097999 12.163896 3.146041 34 H 3.220331 4.959839 1.883494 8.088089 4.327508 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837857 8.880980 3.348658 7.721342 8.147740 37 H 6.795228 9.018896 4.065624 5.637397 8.007507 38 H 7.966392 10.206111 5.828416 3.488495 9.005247 39 H 6.557270 8.569857 4.881158 3.491465 7.384916 40 H 5.086905 7.130964 2.510433 5.649562 6.148241 41 H 4.084772 4.315097 4.907272 10.598838 4.391774 42 H 7.009738 5.978388 8.265159 14.817331 6.928580 43 H 6.645931 5.945741 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840559 2.961154 9.583729 6.565427 47 H 6.613384 7.834640 3.474055 10.542414 7.680086 48 H 6.031493 6.810633 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808929 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158664 4.731519 4.782194 3.914761 4.692835 18 C 6.609501 4.329700 4.227931 3.662466 4.346791 19 C 10.259299 8.881900 8.854026 8.890795 9.230506 20 C 7.305622 5.296644 5.227193 4.916819 5.465516 21 C 8.280696 6.320737 6.463677 6.130273 6.765419 22 C 9.149064 7.396791 7.524682 7.324620 7.873633 23 C 9.148667 7.595585 7.557666 7.515908 7.905026 24 C 8.275225 6.769628 6.534986 6.570470 6.833015 25 C 7.311226 5.579241 5.285939 5.210500 5.525372 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547430 3.557403 2.528983 3.631940 3.689077 28 C 4.179704 4.690366 3.804121 4.784723 4.699753 29 C 4.498680 5.047432 4.346545 5.135823 5.140762 30 C 4.214221 4.366171 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519114 4.804051 5.818802 34 H 4.338176 2.656877 1.921419 2.480038 3.058315 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077968 5.685126 5.841083 4.953382 5.698565 37 H 8.522959 6.465631 6.754552 6.299401 7.053923 38 H 9.981543 8.251859 8.484852 8.258926 8.859732 39 H 8.529353 7.239227 6.882662 7.046280 7.166828 40 H 6.775785 5.112810 4.579410 4.582286 4.737608 41 H 3.843118 3.799801 2.721869 3.875349 3.838893 42 H 5.323025 6.092464 5.430840 6.189786 6.112512 43 H 4.883196 5.049012 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977922 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698706 29 C 6.577017 8.976597 8.525819 12.817241 9.498398 30 C 5.864122 8.199846 7.934001 12.646729 9.046244 31 C 4.513044 6.827972 6.574228 11.410093 7.713691 32 H 6.742779 7.899967 7.000931 8.754333 7.067390 33 H 5.678766 7.567954 7.152585 11.175931 7.999190 34 H 2.422470 4.141953 3.118421 7.024998 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657874 6.846729 42 H 7.644974 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762135 8.637902 13.545657 9.826044 44 H 3.364410 5.084683 4.956139 9.801097 6.064949 45 H 2.554752 3.868041 3.482119 8.045063 4.412431 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703747 4.533893 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953857 7.854221 6.653585 27 C 8.631975 9.526706 9.276598 8.065686 6.996278 28 C 10.018290 10.911255 10.636135 9.404689 8.362115 29 C 10.782686 11.776753 11.628586 10.451171 9.325311 30 C 10.267724 11.364905 11.380584 10.295870 9.077233 31 C 8.911595 10.035212 10.113272 9.079621 7.826263 32 H 7.823558 8.251846 7.974927 7.226897 6.743073 33 H 9.005267 9.959605 10.014568 9.120671 8.074647 34 H 5.036443 5.925841 5.772511 4.664960 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959411 8.577511 7.315491 6.349724 42 H 11.861393 12.843084 12.665590 11.468472 10.366051 43 H 11.001887 12.151931 12.250623 11.211183 9.959045 44 H 7.010647 8.165500 8.485957 7.726748 6.498274 45 H 5.331504 6.429975 6.739189 6.040885 4.859230 46 H 6.417608 7.396501 7.258854 6.092127 4.864810 47 H 6.812386 7.961400 8.093388 7.110762 5.799139 48 H 7.819728 8.912245 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214718 7.003724 7.075306 33 H 3.018898 3.481509 3.849914 3.845888 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060573 4.100381 36 H 7.271949 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076839 10.449948 11.100033 10.460158 38 H 9.978321 10.545631 11.931050 12.767695 12.311538 39 H 8.080982 8.106283 9.389784 10.528982 10.516374 40 H 5.844071 6.074341 7.418287 8.428339 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107405 5.411575 46 H 3.330379 3.686406 4.788430 5.494089 5.260587 47 H 4.010216 4.749820 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954908 4.911310 0.000000 35 H 2.820580 7.100367 4.726622 3.485012 0.000000 36 H 7.826839 8.702817 8.494200 5.181382 5.218364 37 H 9.080478 8.285128 9.183386 5.565426 6.814447 38 H 10.967229 8.999734 10.797592 6.948144 8.936908 39 H 9.378611 7.280294 9.397952 4.963866 8.061430 40 H 7.076251 6.399006 7.495872 2.707351 5.603926 41 H 3.371094 5.068182 4.058577 3.174318 4.530462 42 H 3.392060 7.764034 4.608192 6.933762 6.070015 43 H 2.137565 7.881434 3.954695 6.553470 4.571054 44 H 2.792003 5.162235 2.694250 3.639105 2.571645 45 H 4.094196 4.606677 3.797309 2.549807 3.052566 46 H 4.261729 7.299517 6.146596 2.623859 3.063630 47 H 4.435728 8.523277 6.748375 3.873246 2.518947 48 H 3.082648 7.767281 5.619031 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737231 9.999360 7.254159 5.385812 42 H 11.086353 12.184574 13.838442 11.504223 9.449544 43 H 9.710701 11.110919 13.067729 11.483643 9.191318 44 H 5.971084 7.013207 8.966928 8.252843 6.073559 45 H 4.767261 5.424392 7.242451 6.626202 4.571432 46 H 5.816233 6.863618 8.427883 6.311747 3.970353 47 H 5.433832 7.013320 8.901900 7.516242 5.117648 48 H 6.732678 8.112855 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540851 7.162934 6.064427 1.773673 0.000000 46 H 3.524534 6.458486 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842363 48 H 3.562236 5.191761 4.590865 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371857124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827947553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000024 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1344 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2194 1108. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 -0.000003223 -0.000002136 2 9 -0.000000382 -0.000001538 -0.000000960 3 9 0.000002372 0.000003052 0.000001411 4 8 0.000000658 0.000000865 0.000000230 5 7 -0.000001986 0.000001116 0.000000830 6 7 -0.000002226 0.000001396 0.000001694 7 7 -0.000003220 0.000002533 0.000002262 8 7 0.000000334 -0.000000942 -0.000000617 9 7 -0.000000047 0.000001713 0.000001104 10 6 -0.000002796 0.000002114 0.000002317 11 6 -0.000002450 0.000001156 0.000001353 12 6 -0.000001626 -0.000000577 0.000000104 13 6 0.000000283 0.000000005 -0.000000143 14 6 0.000000810 -0.000001417 -0.000000970 15 6 0.000002500 -0.000001006 -0.000001236 16 6 0.000000373 -0.000001689 -0.000001305 17 6 -0.000000404 -0.000002768 -0.000001815 18 6 0.000000021 -0.000001671 -0.000001030 19 6 0.000000085 0.000001046 0.000000850 20 6 -0.000000030 -0.000000886 -0.000000529 21 6 -0.000000825 -0.000001345 -0.000000827 22 6 -0.000000717 -0.000000730 -0.000000292 23 6 -0.000000220 0.000000553 0.000000278 24 6 0.000000708 0.000000944 0.000000377 25 6 0.000000728 0.000000242 0.000000072 26 6 0.000000574 0.000000329 0.000000109 27 6 0.000001386 0.000001515 0.000000615 28 6 0.000001535 0.000001895 0.000001038 29 6 0.000001339 0.000001216 0.000000413 30 6 0.000000616 0.000000022 -0.000000155 31 6 0.000000079 -0.000000351 -0.000000182 32 1 -0.000003100 0.000003182 0.000002867 33 1 -0.000002281 0.000000831 0.000001219 34 1 0.000000522 0.000000460 0.000000292 35 1 0.000000392 -0.000001968 -0.000001428 36 1 -0.000000765 -0.000003505 -0.000002091 37 1 -0.000001485 -0.000002228 -0.000001127 38 1 -0.000001430 -0.000001076 -0.000000367 39 1 0.000001348 0.000001820 0.000000905 40 1 0.000001334 0.000000630 0.000000097 41 1 0.000001569 0.000002108 0.000000989 42 1 0.000001546 0.000001550 0.000000659 43 1 0.000000260 -0.000000575 -0.000000458 44 1 -0.000001903 -0.000001009 -0.000000276 45 1 -0.000001788 -0.000000669 0.000000029 46 1 0.000002854 -0.000000347 -0.000000941 47 1 0.000002880 -0.000001939 -0.000001988 48 1 0.000002789 -0.000000835 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001453 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 0.000000054 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 45 DE= -4.09D-11 DEPred=-1.31D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00352 0.00456 0.00835 Eigenvalues --- 0.00887 0.01041 0.01425 0.01549 0.01649 Eigenvalues --- 0.01806 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02172 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02227 Eigenvalues --- 0.02235 0.02243 0.02254 0.02286 0.02430 Eigenvalues --- 0.02484 0.02537 0.02929 0.03315 0.04517 Eigenvalues --- 0.04809 0.04839 0.05160 0.05500 0.05542 Eigenvalues --- 0.05643 0.05967 0.06303 0.06659 0.06852 Eigenvalues --- 0.07586 0.08426 0.08458 0.09448 0.12485 Eigenvalues --- 0.14961 0.15614 0.15740 0.15899 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16025 0.16035 0.16159 0.16753 0.18464 Eigenvalues --- 0.19296 0.19435 0.20855 0.22051 0.22154 Eigenvalues --- 0.22654 0.22965 0.23378 0.23606 0.23931 Eigenvalues --- 0.24305 0.24673 0.24869 0.24984 0.25028 Eigenvalues --- 0.25094 0.25344 0.25843 0.25930 0.26864 Eigenvalues --- 0.28138 0.29212 0.30193 0.30395 0.30772 Eigenvalues --- 0.31407 0.33291 0.34430 0.34470 0.34536 Eigenvalues --- 0.34665 0.34761 0.34886 0.34982 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35430 0.35482 Eigenvalues --- 0.35753 0.35924 0.35976 0.36488 0.36945 Eigenvalues --- 0.40410 0.41101 0.41955 0.42051 0.42303 Eigenvalues --- 0.43008 0.43764 0.45372 0.45833 0.46318 Eigenvalues --- 0.46439 0.46893 0.46997 0.47135 0.47373 Eigenvalues --- 0.47809 0.47869 0.49041 0.50771 0.52272 Eigenvalues --- 0.52486 0.53797 0.54227 0.55806 0.59354 Eigenvalues --- 0.64129 0.67536 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.93197509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51609417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 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2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00002 0.00002 -0.67160 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13833 D30 0.93287 0.00000 0.00000 0.00001 0.00001 0.93288 D31 3.05601 0.00000 0.00000 0.00001 0.00001 3.05602 D32 -1.11410 0.00000 0.00000 0.00001 0.00001 -1.11409 D33 3.05554 0.00000 0.00000 0.00001 0.00001 3.05555 D34 -1.10450 -0.00000 0.00000 0.00001 0.00001 -1.10450 D35 1.00858 0.00000 0.00000 0.00001 0.00001 1.00858 D36 -1.12918 0.00000 0.00000 0.00001 0.00001 -1.12918 D37 0.99396 -0.00000 0.00000 0.00001 0.00001 0.99396 D38 3.10703 0.00000 0.00000 0.00001 0.00001 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08311 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 -0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 -0.00000 0.00000 0.00000 0.00000 -1.06235 D48 -0.03652 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 -0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000029 0.000004 NO Predicted change in Energy=-1.665588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453637 9.489758 0.045728 4 8 0 1.048730 8.394752 4.496552 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943956 7 7 0 2.720094 12.465443 4.470022 8 7 0 -0.528352 7.361659 6.474599 9 7 0 3.815255 4.274193 11.918044 10 6 0 3.051920 11.679444 5.526752 11 6 0 1.474345 12.097759 4.227890 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745690 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051708 22 6 0 0.858104 5.860037 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254297 5.358975 8.967166 25 6 0 1.297602 5.920732 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019776 11.711757 6.008367 33 1 0 0.825613 12.483198 3.454286 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985668 6.857101 10.482781 38 1 0 0.698387 5.840229 11.965568 39 1 0 3.167626 4.944028 8.553193 40 1 0 1.457856 5.943432 7.062751 41 1 0 1.969176 8.714702 2.472978 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283422 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597696 48 1 0 -1.344297 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494335 2.822015 0.000000 6 N 5.903548 5.169915 6.066630 3.049075 1.349048 7 N 7.600609 5.291523 5.338547 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038712 8.928113 10.060448 10 C 7.186171 5.817386 5.932478 3.982874 2.080086 11 C 6.561667 3.987712 5.025054 3.737056 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505859 12.148090 7.894878 9.063128 20 C 3.980492 7.581793 9.431819 4.690863 5.974309 21 C 4.701271 8.664640 10.770019 6.003680 6.946030 22 C 6.075833 9.885866 11.548662 6.882471 7.847677 23 C 6.760517 10.151415 11.123770 6.684769 7.900957 24 C 6.290485 9.250093 9.833369 5.536761 7.061172 25 C 4.973157 7.935806 8.917154 4.407181 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590263 1.356292 4.072519 3.683150 3.632074 32 H 7.976570 6.891710 6.553101 4.702683 3.121996 33 H 6.739738 3.371356 4.819690 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263692 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785040 37 H 4.427606 8.672805 11.300078 6.506772 7.189625 38 H 6.778053 10.746988 12.588985 7.901552 8.687673 39 H 7.115987 9.694377 9.672146 5.731802 7.401250 40 H 4.910686 7.321584 7.925062 3.572356 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312183 6.119312 3.364116 2.073144 45 H 3.468116 3.841210 6.736668 2.722465 2.044616 46 H 4.222898 4.648065 5.540266 2.598877 5.137941 47 H 3.519458 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373331 0.000000 9 N 9.058903 11.125151 7.617773 0.000000 10 C 1.321489 1.358154 5.688588 9.811679 0.000000 11 C 2.203812 1.321254 5.611519 11.217242 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829593 3.157884 10.329804 6.703241 16 C 4.697468 6.389791 1.303871 8.880533 5.955006 17 C 5.975134 7.989153 2.304894 7.760505 7.295625 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127974 10.255601 6.472093 1.163149 8.968495 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433606 8.692745 3.724313 4.831485 7.614242 22 C 7.146322 9.399243 4.867687 3.508779 8.213943 23 C 7.079897 9.276832 5.075493 2.592391 8.043709 24 C 6.282679 8.422776 4.238722 3.510132 7.240233 25 C 5.466535 7.634857 2.858028 4.833092 6.560865 26 C 3.970471 4.236542 4.396730 11.259697 4.553490 27 C 4.302726 4.256871 5.161152 11.412799 4.605514 28 C 5.370625 4.787566 6.516202 12.722896 5.422536 29 C 6.071514 5.271220 7.188681 13.818819 6.119098 30 C 5.841224 5.250449 6.664542 13.701315 6.079287 31 C 4.860588 4.753969 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310800 9.501761 1.081547 33 H 3.231305 2.149673 6.098006 12.163919 3.146042 34 H 3.220336 4.959859 1.883495 8.088091 4.327522 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837854 8.880968 3.348658 7.721338 8.147735 37 H 6.795177 9.018839 4.065616 5.637398 8.007454 38 H 7.966360 10.206075 5.828411 3.488495 9.005215 39 H 6.557356 8.569963 4.881162 3.491464 7.385023 40 H 5.086998 7.131068 2.510441 5.649563 6.148347 41 H 4.084751 4.315104 4.907275 10.598839 4.391761 42 H 7.009714 5.978371 8.265161 14.817332 6.928553 43 H 6.645916 5.945722 7.426261 14.618494 6.865281 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585001 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031486 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731505 4.782188 3.914760 4.692841 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259323 8.881904 8.854028 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280669 6.320709 6.463660 6.130267 6.765420 22 C 9.149047 7.396769 7.524669 7.324615 7.873633 23 C 9.148687 7.595588 7.557667 7.515907 7.905019 24 C 8.275280 6.769654 6.535001 6.570473 6.833003 25 C 7.311279 5.579269 5.285956 5.210503 5.525360 26 C 3.187477 2.502561 1.520227 2.534744 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135825 5.140769 30 C 4.214212 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685111 5.841077 4.953383 5.698572 37 H 8.522900 6.465581 6.754523 6.299390 7.053928 38 H 9.981505 8.251825 8.484831 8.258919 8.859734 39 H 8.529438 7.239270 6.882689 7.046285 7.166812 40 H 6.775873 5.112862 4.579446 4.582293 4.737589 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323019 6.092461 5.430839 6.189789 6.112519 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976595 8.525818 12.817243 9.498397 30 C 5.864121 8.199842 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899970 7.000945 8.754379 7.067414 33 H 5.678763 7.567935 7.152580 11.175952 7.999194 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554751 3.868027 3.482111 8.045065 4.412427 46 H 2.756352 4.800024 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065702 6.996296 28 C 10.018274 10.911241 10.636136 9.404705 8.362133 29 C 10.782670 11.776740 11.628587 10.451187 9.325327 30 C 10.267708 11.364892 11.380584 10.295885 9.077248 31 C 8.911579 10.035199 10.113273 9.079635 7.826279 32 H 7.823545 8.251842 7.974968 7.226980 6.743150 33 H 9.005238 9.959586 10.014584 9.120720 8.074694 34 H 5.036428 5.925830 5.772511 4.664976 3.476291 35 H 6.797580 8.063921 8.384218 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577512 7.315509 6.349743 42 H 11.861377 12.843070 12.665591 11.468488 10.366068 43 H 11.001871 12.151918 12.250624 11.211197 9.959060 44 H 7.010616 8.165476 8.485957 7.726769 6.498296 45 H 5.331473 6.429952 6.739189 6.040909 4.859257 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093382 7.110745 5.799121 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214689 7.003694 7.075283 33 H 3.018912 3.481531 3.849934 3.845899 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273239 9.076811 10.449919 11.100004 10.460129 38 H 9.978300 10.545609 11.931028 12.767673 12.311516 39 H 8.081009 8.106313 9.389814 10.529011 10.516400 40 H 5.844105 6.074377 7.418322 8.428371 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826833 8.702819 8.494176 5.181379 5.218364 37 H 9.080449 8.285079 9.183324 5.565400 6.814437 38 H 10.967208 8.999706 10.797553 6.948126 8.936902 39 H 9.378637 7.280416 9.398030 4.963892 8.061437 40 H 7.076281 6.399120 7.495952 2.707394 5.603935 41 H 3.371094 5.068163 4.058604 3.174318 4.530464 42 H 3.392060 7.764001 4.608201 6.933762 6.070016 43 H 2.137565 7.881411 3.954688 6.553470 4.571053 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299521 6.146614 2.623854 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082651 7.767275 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254190 5.385851 42 H 11.086352 12.184545 13.838420 11.504252 9.449576 43 H 9.710696 11.110890 13.067708 11.483668 9.191346 44 H 5.971062 7.013153 8.966892 8.252882 6.073603 45 H 4.767245 5.424337 7.242414 6.626243 4.571484 46 H 5.816238 6.863622 8.427884 6.311725 3.970326 47 H 5.433847 7.013341 8.901915 7.516216 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371526559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827616883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000023 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2351 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000003225 -0.000002014 2 9 -0.000000479 -0.000001515 -0.000000878 3 9 0.000002346 0.000003036 0.000001446 4 8 0.000000730 0.000000813 0.000000469 5 7 -0.000002257 0.000000569 0.000001115 6 7 -0.000002420 0.000001571 0.000001501 7 7 -0.000002670 0.000002261 0.000002304 8 7 0.000000444 -0.000000981 -0.000000896 9 7 -0.000000032 0.000001693 0.000001116 10 6 -0.000002845 0.000002497 0.000002195 11 6 -0.000002468 0.000001262 0.000001521 12 6 -0.000001392 -0.000000298 0.000000090 13 6 0.000000047 -0.000000109 -0.000000110 14 6 0.000000838 -0.000001230 -0.000001098 15 6 0.000002424 -0.000001090 -0.000001331 16 6 0.000000477 -0.000001760 -0.000001173 17 6 -0.000000486 -0.000002818 -0.000001750 18 6 -0.000000042 -0.000001545 -0.000001013 19 6 -0.000000072 0.000001166 0.000000728 20 6 -0.000000053 -0.000000894 -0.000000610 21 6 -0.000000847 -0.000001386 -0.000000652 22 6 -0.000000868 -0.000000716 -0.000000269 23 6 0.000000059 0.000000398 0.000000327 24 6 0.000000772 0.000000947 0.000000499 25 6 0.000000737 0.000000307 -0.000000035 26 6 0.000000589 0.000000319 0.000000072 27 6 0.000001276 0.000001497 0.000000722 28 6 0.000001613 0.000001952 0.000000839 29 6 0.000001285 0.000001185 0.000000486 30 6 0.000000556 0.000000023 -0.000000092 31 6 0.000000279 -0.000000381 -0.000000352 32 1 -0.000003183 0.000003139 0.000002840 33 1 -0.000002374 0.000000918 0.000001089 34 1 0.000000599 0.000000494 0.000000143 35 1 0.000000410 -0.000002009 -0.000001417 36 1 -0.000000829 -0.000003476 -0.000002127 37 1 -0.000001465 -0.000002286 -0.000001134 38 1 -0.000001453 -0.000001093 -0.000000365 39 1 0.000001364 0.000001860 0.000000878 40 1 0.000001360 0.000000661 0.000000103 41 1 0.000001594 0.000002090 0.000001003 42 1 0.000001564 0.000001548 0.000000640 43 1 0.000000274 -0.000000577 -0.000000444 44 1 -0.000001908 -0.000001028 -0.000000197 45 1 -0.000001792 -0.000000725 -0.000000058 46 1 0.000002888 -0.000000342 -0.000000922 47 1 0.000002909 -0.000001896 -0.000001963 48 1 0.000002788 -0.000000826 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001452 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 0.000000036 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 46 DE= 7.32D-11 DEPred=-1.67D-11 R=-4.40D+00 Trust test=-4.40D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00298 0.00330 0.00429 0.00841 Eigenvalues --- 0.00892 0.01049 0.01425 0.01551 0.01650 Eigenvalues --- 0.01806 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02228 Eigenvalues --- 0.02234 0.02243 0.02255 0.02287 0.02432 Eigenvalues --- 0.02484 0.02536 0.02927 0.03317 0.04517 Eigenvalues --- 0.04803 0.04826 0.05158 0.05505 0.05546 Eigenvalues --- 0.05643 0.05970 0.06278 0.06669 0.06855 Eigenvalues --- 0.07667 0.08424 0.08455 0.09449 0.12508 Eigenvalues --- 0.15050 0.15633 0.15760 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16036 0.16161 0.16784 0.18451 Eigenvalues --- 0.19315 0.19441 0.20795 0.22051 0.22150 Eigenvalues --- 0.22635 0.22968 0.23390 0.23606 0.23935 Eigenvalues --- 0.24324 0.24678 0.24873 0.24987 0.25028 Eigenvalues --- 0.25090 0.25363 0.25843 0.25942 0.26891 Eigenvalues --- 0.28167 0.29220 0.30196 0.30411 0.30791 Eigenvalues --- 0.31454 0.33292 0.34431 0.34471 0.34539 Eigenvalues --- 0.34660 0.34764 0.34890 0.34987 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35430 0.35483 Eigenvalues --- 0.35757 0.35929 0.35988 0.36489 0.36947 Eigenvalues --- 0.40406 0.41098 0.41964 0.42095 0.42307 Eigenvalues --- 0.43019 0.43778 0.45373 0.45848 0.46287 Eigenvalues --- 0.46451 0.46895 0.46999 0.47137 0.47383 Eigenvalues --- 0.47812 0.47876 0.49111 0.50790 0.52278 Eigenvalues --- 0.52487 0.53780 0.54245 0.55834 0.59338 Eigenvalues --- 0.64240 0.67574 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.70927554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61278348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 -0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 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0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.271686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980031 6.701041 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453619 9.489738 0.045716 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085636 11.151006 5.101074 6 7 0 2.099159 10.864256 5.943971 7 7 0 2.720126 12.465412 4.470022 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815264 4.274214 11.918046 10 6 0 3.051932 11.679422 5.526766 11 6 0 1.474374 12.097739 4.227885 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368461 15 6 0 -1.373743 7.096062 3.443591 16 6 0 -1.518343 7.871266 5.796140 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745708 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089201 6.422506 10.051704 22 6 0 0.858084 5.860001 10.892430 23 6 0 2.036351 5.324101 10.351618 24 6 0 2.254323 5.359031 8.967172 25 6 0 1.297625 5.920782 8.135311 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760675 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019785 11.711730 6.008389 33 1 0 0.825653 12.483177 3.454270 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739460 7.102560 8.976078 37 1 0 -0.985709 6.857021 10.482776 38 1 0 0.698350 5.840159 11.965562 39 1 0 3.167671 4.944121 8.553202 40 1 0 1.457896 5.943514 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530384 10.966637 -0.887200 43 1 0 -1.543319 11.551550 0.427778 44 1 0 -0.972219 11.058497 4.867398 45 1 0 -0.283422 10.075678 6.173361 46 1 0 -0.493034 6.482799 3.647098 47 1 0 -2.268695 6.487761 3.597701 48 1 0 -1.344313 7.409100 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241268 4.794021 0.000000 5 N 5.410565 3.869599 5.494346 2.822009 0.000000 6 N 5.903552 5.169919 6.066659 3.049077 1.349048 7 N 7.600623 5.291534 5.338553 4.400515 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345731 12.620652 13.038711 8.928112 10.060430 10 C 7.186178 5.817395 5.932504 3.982866 2.080086 11 C 6.561685 3.987721 5.025050 3.737039 1.345318 12 C 4.052634 3.007530 5.792425 2.422961 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900299 2.440976 3.831055 15 C 3.744850 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245057 17 C 1.715362 6.297669 9.523104 4.945676 5.866512 18 C 2.542094 6.307699 8.759632 4.032417 5.282368 19 C 8.185282 11.505857 12.148089 7.894877 9.063111 20 C 3.980493 7.581794 9.431818 4.690864 5.974304 21 C 4.701270 8.664654 10.770034 6.003696 6.946055 22 C 6.075833 9.885877 11.548676 6.882484 7.847695 23 C 6.760518 10.151414 11.123770 6.684768 7.900943 24 C 6.290487 9.250079 9.833353 5.536744 7.061127 25 C 4.973160 7.935793 8.917136 4.407161 6.050353 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632080 32 H 7.976572 6.891718 6.553136 4.702677 3.121996 33 H 6.739762 3.371368 4.819667 4.225081 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242582 3.360547 4.109057 36 H 2.451842 7.209387 10.602738 6.007186 6.785052 37 H 4.427605 8.672833 11.300106 6.506799 7.189679 38 H 6.778052 10.747007 12.589008 7.901572 8.687708 39 H 7.115990 9.694353 9.672116 5.731772 7.401180 40 H 4.910690 7.321558 7.925028 3.572314 5.577164 41 H 6.562663 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312180 6.119312 3.364116 2.073145 45 H 3.468129 3.841205 6.736673 2.722466 2.044615 46 H 4.222891 4.648064 5.540252 2.598878 5.137937 47 H 3.519442 4.381917 6.627874 3.930629 5.937804 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373316 0.000000 9 N 9.058877 11.125112 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811639 0.000000 11 C 2.203812 1.321254 5.611509 11.217214 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270820 4.339000 2.937753 9.936378 4.233196 14 C 4.595767 5.837902 2.467770 10.021154 5.687488 15 C 5.701950 6.829586 3.157888 10.329812 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975135 7.989161 2.304894 7.760507 7.295626 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127949 10.255565 6.472094 1.163149 8.968457 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433625 8.692766 3.724317 4.831484 7.614260 22 C 7.146334 9.399253 4.867691 3.508778 8.213951 23 C 7.079875 9.276801 5.075494 2.592391 8.043676 24 C 6.282621 8.422706 4.238720 3.510132 7.240161 25 C 5.466477 7.634791 2.858024 4.833092 6.560796 26 C 3.970484 4.236543 4.396729 11.259696 4.553500 27 C 4.302748 4.256872 5.161150 11.412798 4.605530 28 C 5.370650 4.787574 6.516200 12.722895 5.422560 29 C 6.071537 5.271234 7.188679 13.818817 6.119122 30 C 5.841241 5.250465 6.664541 13.701313 6.079307 31 C 4.860600 4.753979 5.332190 12.487251 5.347598 32 H 2.100277 2.150284 6.310781 9.501711 1.081547 33 H 3.231305 2.149673 6.097999 12.163895 3.146042 34 H 3.220331 4.959839 1.883494 8.088089 4.327507 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837856 8.880979 3.348658 7.721342 8.147739 37 H 6.795226 9.018895 4.065624 5.637397 8.007505 38 H 7.966391 10.206109 5.828416 3.488495 9.005245 39 H 6.557271 8.569858 4.881158 3.491465 7.384917 40 H 5.086906 7.130965 2.510433 5.649562 6.148242 41 H 4.084773 4.315097 4.907272 10.598838 4.391774 42 H 7.009738 5.978388 8.265159 14.817331 6.928580 43 H 6.645931 5.945742 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840559 2.961154 9.583729 6.565427 47 H 6.613384 7.834640 3.474055 10.542414 7.680086 48 H 6.031493 6.810633 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158663 4.731519 4.782194 3.914760 4.692835 18 C 6.609501 4.329700 4.227930 3.662466 4.346791 19 C 10.259299 8.881900 8.854026 8.890795 9.230506 20 C 7.305621 5.296644 5.227193 4.916819 5.465517 21 C 8.280695 6.320736 6.463677 6.130273 6.765419 22 C 9.149063 7.396790 7.524682 7.324620 7.873633 23 C 9.148667 7.595585 7.557666 7.515908 7.905026 24 C 8.275225 6.769628 6.534986 6.570470 6.833015 25 C 7.311226 5.579242 5.285939 5.210500 5.525372 26 C 3.187474 2.502562 1.520227 2.534743 3.002293 27 C 3.547430 3.557403 2.528983 3.631940 3.689077 28 C 4.179705 4.690366 3.804121 4.784723 4.699753 29 C 4.498680 5.047432 4.346545 5.135823 5.140762 30 C 4.214221 4.366171 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519114 4.804051 5.818803 34 H 4.338176 2.656877 1.921419 2.480038 3.058315 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077967 5.685126 5.841083 4.953382 5.698565 37 H 8.522957 6.465630 6.754552 6.299401 7.053923 38 H 9.981541 8.251858 8.484851 8.258926 8.859732 39 H 8.529354 7.239228 6.882662 7.046280 7.166828 40 H 6.775786 5.112810 4.579411 4.582286 4.737608 41 H 3.843118 3.799801 2.721869 3.875349 3.838893 42 H 5.323026 6.092464 5.430840 6.189786 6.112512 43 H 4.883196 5.049011 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827972 6.574228 11.410092 7.713690 32 H 6.742779 7.899966 7.000930 8.754332 7.067389 33 H 5.678766 7.567954 7.152584 11.175931 7.999190 34 H 2.422470 4.141953 3.118421 7.024998 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657874 6.846729 42 H 7.644974 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364410 5.084682 4.956139 9.801097 6.064949 45 H 2.554751 3.868041 3.482118 8.045063 4.412431 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703747 4.533893 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953857 7.854221 6.653585 27 C 8.631974 9.526706 9.276598 8.065686 6.996278 28 C 10.018290 10.911255 10.636135 9.404689 8.362116 29 C 10.782686 11.776753 11.628586 10.451171 9.325311 30 C 10.267723 11.364905 11.380584 10.295870 9.077233 31 C 8.911595 10.035212 10.113272 9.079621 7.826264 32 H 7.823557 8.251844 7.974926 7.226897 6.743073 33 H 9.005266 9.959605 10.014568 9.120671 8.074647 34 H 5.036442 5.925841 5.772511 4.664960 3.476272 35 H 6.797585 8.063925 8.384218 7.524794 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959411 8.577511 7.315492 6.349724 42 H 11.861392 12.843084 12.665591 11.468472 10.366052 43 H 11.001886 12.151930 12.250623 11.211183 9.959045 44 H 7.010646 8.165500 8.485957 7.726748 6.498274 45 H 5.331503 6.429975 6.739189 6.040885 4.859230 46 H 6.417608 7.396501 7.258854 6.092127 4.864810 47 H 6.812387 7.961401 8.093388 7.110762 5.799139 48 H 7.819729 8.912245 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214719 7.003724 7.075306 33 H 3.018899 3.481509 3.849914 3.845889 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046865 5.008006 5.060573 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273267 9.076839 10.449948 11.100032 10.460158 38 H 9.978320 10.545631 11.931050 12.767695 12.311537 39 H 8.080982 8.106283 9.389784 10.528983 10.516374 40 H 5.844072 6.074342 7.418288 8.428340 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330379 3.686406 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968311 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954908 4.911310 0.000000 35 H 2.820579 7.100367 4.726623 3.485012 0.000000 36 H 7.826838 8.702816 8.494200 5.181382 5.218364 37 H 9.080478 8.285125 9.183384 5.565425 6.814447 38 H 10.967229 8.999732 10.797591 6.948144 8.936908 39 H 9.378611 7.280295 9.397952 4.963866 8.061430 40 H 7.076252 6.399006 7.495873 2.707352 5.603926 41 H 3.371094 5.068182 4.058578 3.174318 4.530462 42 H 3.392060 7.764034 4.608193 6.933762 6.070015 43 H 2.137565 7.881434 3.954695 6.553470 4.571054 44 H 2.792003 5.162235 2.694250 3.639105 2.571645 45 H 4.094196 4.606677 3.797309 2.549807 3.052566 46 H 4.261729 7.299517 6.146597 2.623859 3.063630 47 H 4.435728 8.523277 6.748376 3.873246 2.518947 48 H 3.082648 7.767280 5.619031 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737230 9.999360 7.254159 5.385813 42 H 11.086353 12.184573 13.838442 11.504224 9.449545 43 H 9.710701 11.110918 13.067728 11.483643 9.191319 44 H 5.971083 7.013206 8.966927 8.252844 6.073560 45 H 4.767261 5.424390 7.242450 6.626203 4.571433 46 H 5.816233 6.863619 8.427883 6.311747 3.970353 47 H 5.433833 7.013320 8.901901 7.516242 5.117648 48 H 6.732678 8.112855 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948247 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524534 6.458486 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842363 48 H 3.562235 5.191761 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371964618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828055053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000023 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 606. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000003222 -0.000002127 2 9 -0.000000404 -0.000001532 -0.000000967 3 9 0.000002369 0.000003053 0.000001413 4 8 0.000000650 0.000000883 0.000000218 5 7 -0.000002001 0.000001144 0.000000857 6 7 -0.000002212 0.000001346 0.000001656 7 7 -0.000003221 0.000002540 0.000002261 8 7 0.000000331 -0.000000953 -0.000000626 9 7 -0.000000053 0.000001716 0.000001100 10 6 -0.000002818 0.000002142 0.000002338 11 6 -0.000002433 0.000001122 0.000001330 12 6 -0.000001623 -0.000000572 0.000000123 13 6 0.000000291 0.000000007 -0.000000139 14 6 0.000000812 -0.000001425 -0.000000967 15 6 0.000002501 -0.000001006 -0.000001238 16 6 0.000000385 -0.000001686 -0.000001297 17 6 -0.000000413 -0.000002778 -0.000001809 18 6 0.000000019 -0.000001651 -0.000001034 19 6 0.000000101 0.000001038 0.000000862 20 6 -0.000000030 -0.000000888 -0.000000526 21 6 -0.000000826 -0.000001343 -0.000000825 22 6 -0.000000730 -0.000000725 -0.000000291 23 6 -0.000000219 0.000000552 0.000000280 24 6 0.000000711 0.000000946 0.000000368 25 6 0.000000723 0.000000244 0.000000065 26 6 0.000000589 0.000000330 0.000000119 27 6 0.000001380 0.000001515 0.000000618 28 6 0.000001532 0.000001901 0.000001029 29 6 0.000001336 0.000001213 0.000000420 30 6 0.000000618 0.000000020 -0.000000156 31 6 0.000000104 -0.000000348 -0.000000200 32 1 -0.000003100 0.000003182 0.000002867 33 1 -0.000002282 0.000000830 0.000001218 34 1 0.000000512 0.000000466 0.000000288 35 1 0.000000392 -0.000001973 -0.000001425 36 1 -0.000000766 -0.000003508 -0.000002092 37 1 -0.000001484 -0.000002229 -0.000001127 38 1 -0.000001430 -0.000001076 -0.000000365 39 1 0.000001351 0.000001819 0.000000904 40 1 0.000001335 0.000000631 0.000000096 41 1 0.000001571 0.000002106 0.000000992 42 1 0.000001545 0.000001548 0.000000661 43 1 0.000000261 -0.000000576 -0.000000459 44 1 -0.000001896 -0.000001012 -0.000000270 45 1 -0.000001787 -0.000000667 0.000000030 46 1 0.000002853 -0.000000346 -0.000000941 47 1 0.000002880 -0.000001939 -0.000001988 48 1 0.000002789 -0.000000837 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000054 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 47 DE= -4.37D-11 DEPred=-1.27D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00455 0.00835 Eigenvalues --- 0.00887 0.01041 0.01427 0.01550 0.01649 Eigenvalues --- 0.01806 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02222 0.02227 Eigenvalues --- 0.02236 0.02243 0.02255 0.02286 0.02430 Eigenvalues --- 0.02485 0.02537 0.02936 0.03319 0.04518 Eigenvalues --- 0.04810 0.04838 0.05161 0.05503 0.05542 Eigenvalues --- 0.05643 0.05968 0.06298 0.06659 0.06854 Eigenvalues --- 0.07587 0.08426 0.08458 0.09449 0.12488 Eigenvalues --- 0.14966 0.15619 0.15741 0.15899 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16025 0.16035 0.16158 0.16759 0.18467 Eigenvalues --- 0.19300 0.19435 0.20857 0.22051 0.22153 Eigenvalues --- 0.22651 0.22966 0.23382 0.23616 0.23930 Eigenvalues --- 0.24311 0.24673 0.24869 0.24985 0.25028 Eigenvalues --- 0.25095 0.25345 0.25843 0.25930 0.26901 Eigenvalues --- 0.28170 0.29216 0.30194 0.30394 0.30774 Eigenvalues --- 0.31412 0.33291 0.34430 0.34470 0.34536 Eigenvalues --- 0.34666 0.34760 0.34890 0.34982 0.35306 Eigenvalues --- 0.35360 0.35388 0.35415 0.35430 0.35484 Eigenvalues --- 0.35753 0.35926 0.35986 0.36489 0.36947 Eigenvalues --- 0.40407 0.41108 0.41962 0.42050 0.42303 Eigenvalues --- 0.43010 0.43769 0.45372 0.45832 0.46315 Eigenvalues --- 0.46437 0.46894 0.46996 0.47141 0.47374 Eigenvalues --- 0.47809 0.47869 0.49046 0.50773 0.52278 Eigenvalues --- 0.52499 0.53810 0.54234 0.55808 0.59355 Eigenvalues --- 0.64136 0.67539 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.84924533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51583568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.626234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453637 9.489758 0.045728 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943955 7 7 0 2.720094 12.465444 4.470021 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274192 11.918044 10 6 0 3.051920 11.679445 5.526752 11 6 0 1.474345 12.097759 4.227890 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745690 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051708 22 6 0 0.858103 5.860037 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254297 5.358975 8.967166 25 6 0 1.297602 5.920732 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329748 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019776 11.711758 6.008366 33 1 0 0.825612 12.483198 3.454286 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102576 8.976084 37 1 0 -0.985668 6.857100 10.482781 38 1 0 0.698387 5.840228 11.965568 39 1 0 3.167626 4.944028 8.553193 40 1 0 1.457856 5.943432 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543315 11.551545 0.427777 44 1 0 -0.972228 11.058486 4.867401 45 1 0 -0.283421 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597696 48 1 0 -1.344297 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494335 2.822015 0.000000 6 N 5.903548 5.169915 6.066630 3.049075 1.349048 7 N 7.600609 5.291523 5.338546 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620656 13.038711 8.928113 10.060449 10 C 7.186171 5.817386 5.932477 3.982874 2.080086 11 C 6.561667 3.987712 5.025053 3.737056 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505860 12.148090 7.894878 9.063128 20 C 3.980492 7.581793 9.431819 4.690863 5.974310 21 C 4.701271 8.664640 10.770019 6.003681 6.946030 22 C 6.075833 9.885866 11.548662 6.882471 7.847678 23 C 6.760517 10.151416 11.123770 6.684769 7.900957 24 C 6.290485 9.250093 9.833369 5.536761 7.061173 25 C 4.973157 7.935807 8.917153 4.407180 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356292 4.072519 3.683150 3.632073 32 H 7.976571 6.891709 6.553101 4.702683 3.121996 33 H 6.739738 3.371356 4.819690 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785040 37 H 4.427606 8.672806 11.300078 6.506772 7.189626 38 H 6.778053 10.746988 12.588985 7.901552 8.687674 39 H 7.115987 9.694377 9.672145 5.731802 7.401251 40 H 4.910686 7.321584 7.925062 3.572356 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312183 6.119312 3.364116 2.073144 45 H 3.468116 3.841211 6.736668 2.722465 2.044616 46 H 4.222898 4.648065 5.540266 2.598877 5.137941 47 H 3.519458 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058904 11.125153 7.617773 0.000000 10 C 1.321489 1.358154 5.688588 9.811680 0.000000 11 C 2.203812 1.321254 5.611519 11.217242 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829593 3.157884 10.329804 6.703241 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975135 7.989154 2.304894 7.760505 7.295625 18 C 5.184269 7.302433 1.376093 6.856753 6.486267 19 C 8.127975 10.255602 6.472093 1.163149 8.968496 20 C 5.548392 7.778884 2.454813 5.389979 6.765638 21 C 6.433607 8.692746 3.724313 4.831485 7.614243 22 C 7.146323 9.399244 4.867687 3.508779 8.213944 23 C 7.079898 9.276833 5.075493 2.592391 8.043710 24 C 6.282679 8.422777 4.238722 3.510132 7.240234 25 C 5.466535 7.634857 2.858028 4.833092 6.560866 26 C 3.970470 4.236542 4.396730 11.259697 4.553489 27 C 4.302726 4.256871 5.161152 11.412799 4.605513 28 C 5.370625 4.787565 6.516202 12.722896 5.422536 29 C 6.071514 5.271219 7.188681 13.818818 6.119097 30 C 5.841224 5.250449 6.664542 13.701315 6.079286 31 C 4.860588 4.753969 5.332191 12.487254 5.347585 32 H 2.100277 2.150284 6.310801 9.501763 1.081547 33 H 3.231305 2.149673 6.098006 12.163920 3.146042 34 H 3.220336 4.959859 1.883495 8.088091 4.327522 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837854 8.880968 3.348658 7.721338 8.147736 37 H 6.795179 9.018840 4.065616 5.637398 8.007456 38 H 7.966361 10.206077 5.828411 3.488495 9.005217 39 H 6.557356 8.569963 4.881162 3.491464 7.385024 40 H 5.086998 7.131068 2.510441 5.649563 6.148347 41 H 4.084750 4.315104 4.907275 10.598839 4.391761 42 H 7.009713 5.978370 8.265161 14.817332 6.928552 43 H 6.645916 5.945722 7.426262 14.618494 6.865281 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031485 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731505 4.782189 3.914760 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259324 8.881904 8.854028 8.890793 9.230498 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280670 6.320709 6.463661 6.130268 6.765420 22 C 9.149048 7.396769 7.524669 7.324615 7.873633 23 C 9.148688 7.595588 7.557667 7.515907 7.905019 24 C 8.275281 6.769654 6.535001 6.570473 6.833002 25 C 7.311279 5.579269 5.285956 5.210503 5.525360 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498674 5.047430 4.346545 5.135825 5.140769 30 C 4.214212 4.366170 3.844328 4.425914 4.669257 31 C 3.565256 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804053 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522901 6.465581 6.754523 6.299390 7.053928 38 H 9.981506 8.251825 8.484831 8.258919 8.859734 39 H 8.529438 7.239270 6.882689 7.046285 7.166812 40 H 6.775873 5.112862 4.579445 4.582293 4.737589 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323018 6.092462 5.430839 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976595 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899971 7.000946 8.754381 7.067415 33 H 5.678763 7.567935 7.152581 11.175952 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637899 13.545659 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554751 3.868027 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065702 6.996295 28 C 10.018275 10.911241 10.636136 9.404705 8.362133 29 C 10.782670 11.776740 11.628587 10.451186 9.325327 30 C 10.267708 11.364893 11.380585 10.295885 9.077248 31 C 8.911579 10.035200 10.113273 9.079635 7.826279 32 H 7.823546 8.251844 7.974969 7.226981 6.743151 33 H 9.005238 9.959586 10.014585 9.120720 8.074694 34 H 5.036428 5.925830 5.772512 4.664976 3.476291 35 H 6.797580 8.063922 8.384218 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315508 6.349743 42 H 11.861377 12.843070 12.665591 11.468488 10.366067 43 H 11.001872 12.151918 12.250624 11.211197 9.959060 44 H 7.010617 8.165476 8.485957 7.726769 6.498296 45 H 5.331473 6.429952 6.739189 6.040909 4.859257 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093382 7.110745 5.799121 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214688 7.003694 7.075283 33 H 3.018912 3.481531 3.849933 3.845899 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273239 9.076811 10.449920 11.100004 10.460130 38 H 9.978300 10.545609 11.931028 12.767673 12.311517 39 H 8.081009 8.106312 9.389813 10.529010 10.516400 40 H 5.844104 6.074377 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494100 5.260594 47 H 4.010218 4.749826 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702820 8.494177 5.181379 5.218364 37 H 9.080449 8.285081 9.183325 5.565400 6.814437 38 H 10.967209 8.999708 10.797554 6.948126 8.936902 39 H 9.378637 7.280417 9.398030 4.963892 8.061437 40 H 7.076281 6.399120 7.495952 2.707394 5.603935 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.764000 4.608201 6.933762 6.070017 43 H 2.137565 7.881410 3.954687 6.553470 4.571053 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299521 6.146614 2.623854 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082651 7.767275 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254190 5.385851 42 H 11.086352 12.184545 13.838420 11.504252 9.449576 43 H 9.710696 11.110891 13.067708 11.483668 9.191346 44 H 5.971062 7.013153 8.966892 8.252881 6.073602 45 H 4.767245 5.424337 7.242415 6.626243 4.571484 46 H 5.816238 6.863622 8.427883 6.311725 3.970326 47 H 5.433847 7.013340 8.901914 7.516216 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191770 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371436009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827526326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003226 -0.000002020 2 9 -0.000000465 -0.000001519 -0.000000872 3 9 0.000002347 0.000003036 0.000001446 4 8 0.000000734 0.000000801 0.000000478 5 7 -0.000002244 0.000000546 0.000001094 6 7 -0.000002431 0.000001606 0.000001529 7 7 -0.000002669 0.000002253 0.000002302 8 7 0.000000448 -0.000000973 -0.000000889 9 7 -0.000000027 0.000001691 0.000001119 10 6 -0.000002831 0.000002479 0.000002181 11 6 -0.000002480 0.000001291 0.000001539 12 6 -0.000001394 -0.000000301 0.000000078 13 6 0.000000042 -0.000000113 -0.000000112 14 6 0.000000836 -0.000001225 -0.000001100 15 6 0.000002424 -0.000001090 -0.000001330 16 6 0.000000468 -0.000001762 -0.000001179 17 6 -0.000000479 -0.000002812 -0.000001753 18 6 -0.000000041 -0.000001559 -0.000001012 19 6 -0.000000084 0.000001172 0.000000719 20 6 -0.000000052 -0.000000893 -0.000000611 21 6 -0.000000846 -0.000001387 -0.000000653 22 6 -0.000000860 -0.000000719 -0.000000270 23 6 0.000000060 0.000000399 0.000000326 24 6 0.000000771 0.000000946 0.000000505 25 6 0.000000740 0.000000305 -0.000000032 26 6 0.000000578 0.000000318 0.000000066 27 6 0.000001280 0.000001497 0.000000720 28 6 0.000001617 0.000001948 0.000000843 29 6 0.000001285 0.000001187 0.000000483 30 6 0.000000554 0.000000024 -0.000000091 31 6 0.000000264 -0.000000384 -0.000000342 32 1 -0.000003183 0.000003139 0.000002840 33 1 -0.000002374 0.000000919 0.000001090 34 1 0.000000605 0.000000491 0.000000145 35 1 0.000000410 -0.000002006 -0.000001419 36 1 -0.000000829 -0.000003474 -0.000002125 37 1 -0.000001466 -0.000002285 -0.000001134 38 1 -0.000001453 -0.000001093 -0.000000367 39 1 0.000001362 0.000001861 0.000000879 40 1 0.000001360 0.000000661 0.000000103 41 1 0.000001593 0.000002091 0.000001002 42 1 0.000001564 0.000001549 0.000000639 43 1 0.000000273 -0.000000576 -0.000000444 44 1 -0.000001912 -0.000001026 -0.000000201 45 1 -0.000001792 -0.000000726 -0.000000059 46 1 0.000002888 -0.000000343 -0.000000922 47 1 0.000002909 -0.000001896 -0.000001963 48 1 0.000002789 -0.000000824 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003474 RMS 0.000001452 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 0.000000036 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 48 DE= -9.55D-12 DEPred=-1.63D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00299 0.00331 0.00430 0.00841 Eigenvalues --- 0.00891 0.01050 0.01427 0.01551 0.01650 Eigenvalues --- 0.01806 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02191 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02228 Eigenvalues --- 0.02234 0.02243 0.02256 0.02287 0.02432 Eigenvalues --- 0.02485 0.02536 0.02933 0.03321 0.04518 Eigenvalues --- 0.04803 0.04827 0.05159 0.05506 0.05547 Eigenvalues --- 0.05643 0.05972 0.06282 0.06669 0.06854 Eigenvalues --- 0.07666 0.08424 0.08455 0.09449 0.12510 Eigenvalues --- 0.15052 0.15638 0.15761 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16037 0.16160 0.16791 0.18452 Eigenvalues --- 0.19321 0.19441 0.20802 0.22051 0.22153 Eigenvalues --- 0.22638 0.22968 0.23392 0.23615 0.23935 Eigenvalues --- 0.24328 0.24679 0.24874 0.24988 0.25028 Eigenvalues --- 0.25090 0.25363 0.25843 0.25945 0.26926 Eigenvalues --- 0.28170 0.29227 0.30197 0.30412 0.30794 Eigenvalues --- 0.31444 0.33292 0.34431 0.34471 0.34539 Eigenvalues --- 0.34660 0.34764 0.34894 0.34987 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35430 0.35485 Eigenvalues --- 0.35756 0.35930 0.36000 0.36489 0.36949 Eigenvalues --- 0.40417 0.41101 0.41972 0.42099 0.42307 Eigenvalues --- 0.43019 0.43773 0.45373 0.45841 0.46287 Eigenvalues --- 0.46451 0.46896 0.46999 0.47144 0.47385 Eigenvalues --- 0.47812 0.47876 0.49112 0.50793 0.52288 Eigenvalues --- 0.52499 0.53795 0.54252 0.55835 0.59339 Eigenvalues --- 0.64241 0.67578 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.73040287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61447647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000028 0.000004 NO Predicted change in Energy=-1.250197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980032 6.701041 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453619 9.489738 0.045716 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085636 11.151006 5.101074 6 7 0 2.099159 10.864256 5.943971 7 7 0 2.720126 12.465412 4.470023 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815264 4.274214 11.918046 10 6 0 3.051932 11.679422 5.526766 11 6 0 1.474374 12.097740 4.227885 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373743 7.096062 3.443590 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745708 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089200 6.422507 10.051704 22 6 0 0.858084 5.860002 10.892430 23 6 0 2.036351 5.324101 10.351618 24 6 0 2.254322 5.359030 8.967172 25 6 0 1.297624 5.920781 8.135311 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760675 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019785 11.711729 6.008389 33 1 0 0.825653 12.483177 3.454271 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739460 7.102560 8.976078 37 1 0 -0.985709 6.857022 10.482775 38 1 0 0.698350 5.840160 11.965562 39 1 0 3.167670 4.944120 8.553202 40 1 0 1.457896 5.943513 7.062759 41 1 0 1.969165 8.714691 2.472970 42 1 0 0.530384 10.966638 -0.887200 43 1 0 -1.543319 11.551550 0.427778 44 1 0 -0.972219 11.058497 4.867397 45 1 0 -0.283423 10.075678 6.173361 46 1 0 -0.493033 6.482799 3.647098 47 1 0 -2.268695 6.487761 3.597701 48 1 0 -1.344312 7.409100 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241268 4.794022 0.000000 5 N 5.410565 3.869599 5.494346 2.822009 0.000000 6 N 5.903551 5.169919 6.066659 3.049078 1.349048 7 N 7.600622 5.291534 5.338553 4.400515 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345731 12.620652 13.038711 8.928112 10.060430 10 C 7.186177 5.817395 5.932504 3.982866 2.080086 11 C 6.561684 3.987722 5.025051 3.737039 1.345318 12 C 4.052634 3.007530 5.792425 2.422961 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900299 2.440976 3.831055 15 C 3.744850 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198234 7.173793 2.924520 4.245057 17 C 1.715362 6.297669 9.523104 4.945676 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282368 19 C 8.185282 11.505857 12.148089 7.894877 9.063111 20 C 3.980493 7.581794 9.431819 4.690864 5.974303 21 C 4.701270 8.664654 10.770034 6.003696 6.946055 22 C 6.075833 9.885877 11.548676 6.882484 7.847694 23 C 6.760518 10.151414 11.123770 6.684768 7.900942 24 C 6.290487 9.250079 9.833353 5.536744 7.061127 25 C 4.973160 7.935793 8.917137 4.407161 6.050354 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922780 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632080 32 H 7.976572 6.891718 6.553136 4.702677 3.121996 33 H 6.739762 3.371368 4.819668 4.225082 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242582 3.360547 4.109057 36 H 2.451842 7.209387 10.602738 6.007186 6.785051 37 H 4.427605 8.672832 11.300105 6.506799 7.189678 38 H 6.778052 10.747006 12.589007 7.901572 8.687707 39 H 7.115990 9.694354 9.672116 5.731773 7.401181 40 H 4.910690 7.321559 7.925028 3.572314 5.577165 41 H 6.562663 4.515304 2.593638 2.245984 3.690960 42 H 8.884603 4.509108 2.598153 5.988993 6.016787 43 H 7.363401 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312179 6.119312 3.364116 2.073145 45 H 3.468129 3.841204 6.736673 2.722466 2.044615 46 H 4.222891 4.648064 5.540252 2.598878 5.137937 47 H 3.519443 4.381917 6.627874 3.930629 5.937804 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373316 0.000000 9 N 9.058877 11.125111 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811639 0.000000 11 C 2.203812 1.321254 5.611509 11.217214 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270821 4.339000 2.937752 9.936378 4.233196 14 C 4.595767 5.837902 2.467770 10.021154 5.687488 15 C 5.701951 6.829586 3.157888 10.329812 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975134 7.989160 2.304894 7.760507 7.295625 18 C 5.184260 7.302426 1.376093 6.856753 6.486255 19 C 8.127949 10.255564 6.472094 1.163149 8.968457 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433624 8.692766 3.724317 4.831484 7.614259 22 C 7.146333 9.399253 4.867691 3.508778 8.213950 23 C 7.079874 9.276801 5.075494 2.592391 8.043675 24 C 6.282622 8.422706 4.238720 3.510132 7.240161 25 C 5.466477 7.634791 2.858024 4.833092 6.560796 26 C 3.970484 4.236544 4.396729 11.259696 4.553500 27 C 4.302748 4.256872 5.161150 11.412798 4.605531 28 C 5.370651 4.787574 6.516200 12.722895 5.422560 29 C 6.071537 5.271235 7.188679 13.818817 6.119122 30 C 5.841241 5.250465 6.664541 13.701313 6.079307 31 C 4.860600 4.753980 5.332190 12.487251 5.347598 32 H 2.100277 2.150284 6.310781 9.501711 1.081547 33 H 3.231305 2.149673 6.097999 12.163895 3.146042 34 H 3.220331 4.959839 1.883494 8.088089 4.327507 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837855 8.880979 3.348658 7.721342 8.147738 37 H 6.795225 9.018893 4.065624 5.637397 8.007504 38 H 7.966390 10.206108 5.828416 3.488495 9.005244 39 H 6.557272 8.569859 4.881158 3.491465 7.384918 40 H 5.086907 7.130966 2.510434 5.649562 6.148243 41 H 4.084773 4.315098 4.907273 10.598839 4.391775 42 H 7.009738 5.978389 8.265159 14.817331 6.928580 43 H 6.645931 5.945742 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840560 2.961154 9.583729 6.565427 47 H 6.613384 7.834640 3.474055 10.542414 7.680086 48 H 6.031493 6.810633 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158663 4.731518 4.782193 3.914760 4.692835 18 C 6.609500 4.329700 4.227930 3.662466 4.346791 19 C 10.259298 8.881900 8.854026 8.890795 9.230506 20 C 7.305621 5.296643 5.227193 4.916819 5.465517 21 C 8.280694 6.320736 6.463676 6.130273 6.765419 22 C 9.149062 7.396790 7.524682 7.324620 7.873633 23 C 9.148667 7.595585 7.557666 7.515908 7.905026 24 C 8.275226 6.769629 6.534986 6.570470 6.833015 25 C 7.311226 5.579242 5.285939 5.210500 5.525372 26 C 3.187475 2.502562 1.520227 2.534743 3.002293 27 C 3.547431 3.557403 2.528983 3.631940 3.689077 28 C 4.179705 4.690366 3.804121 4.784723 4.699753 29 C 4.498680 5.047432 4.346545 5.135823 5.140762 30 C 4.214221 4.366170 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519114 4.804051 5.818803 34 H 4.338177 2.656877 1.921419 2.480038 3.058315 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077966 5.685125 5.841083 4.953382 5.698565 37 H 8.522956 6.465629 6.754551 6.299400 7.053923 38 H 9.981540 8.251858 8.484851 8.258925 8.859732 39 H 8.529355 7.239228 6.882662 7.046280 7.166828 40 H 6.775787 5.112811 4.579411 4.582286 4.737608 41 H 3.843119 3.799801 2.721869 3.875349 3.838893 42 H 5.323026 6.092464 5.430840 6.189786 6.112512 43 H 4.883196 5.049011 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498397 30 C 5.864121 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410092 7.713690 32 H 6.742778 7.899965 7.000929 8.754332 7.067388 33 H 5.678766 7.567953 7.152584 11.175931 7.999189 34 H 2.422470 4.141953 3.118420 7.024998 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644974 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364410 5.084682 4.956139 9.801097 6.064949 45 H 2.554751 3.868040 3.482118 8.045063 4.412431 46 H 2.756353 4.800020 4.171415 8.521420 5.053216 47 H 2.703747 4.533894 4.422267 9.434102 5.598108 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953857 7.854221 6.653585 27 C 8.631974 9.526706 9.276599 8.065687 6.996278 28 C 10.018290 10.911255 10.636136 9.404690 8.362116 29 C 10.782685 11.776753 11.628586 10.451171 9.325311 30 C 10.267723 11.364905 11.380584 10.295870 9.077233 31 C 8.911594 10.035211 10.113272 9.079621 7.826264 32 H 7.823556 8.251843 7.974926 7.226897 6.743073 33 H 9.005265 9.959604 10.014568 9.120671 8.074648 34 H 5.036442 5.925841 5.772511 4.664961 3.476272 35 H 6.797585 8.063925 8.384218 7.524794 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577512 7.315492 6.349725 42 H 11.861392 12.843083 12.665591 11.468473 10.366052 43 H 11.001886 12.151930 12.250623 11.211183 9.959045 44 H 7.010646 8.165499 8.485957 7.726748 6.498274 45 H 5.331503 6.429975 6.739189 6.040885 4.859231 46 H 6.417608 7.396501 7.258854 6.092126 4.864810 47 H 6.812387 7.961401 8.093388 7.110762 5.799139 48 H 7.819729 8.912246 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430785 6.214719 7.003724 7.075306 33 H 3.018899 3.481510 3.849915 3.845889 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273267 9.076839 10.449947 11.100031 10.460157 38 H 9.978320 10.545631 11.931050 12.767694 12.311537 39 H 8.080983 8.106284 9.389785 10.528983 10.516375 40 H 5.844072 6.074342 7.418289 8.428341 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330379 3.686406 4.788430 5.494090 5.260587 47 H 4.010216 4.749819 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968311 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954908 4.911311 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826838 8.702816 8.494199 5.181382 5.218364 37 H 9.080477 8.285124 9.183383 5.565425 6.814447 38 H 10.967228 8.999731 10.797590 6.948143 8.936908 39 H 9.378612 7.280296 9.397953 4.963867 8.061430 40 H 7.076252 6.399007 7.495874 2.707352 5.603927 41 H 3.371094 5.068182 4.058578 3.174318 4.530462 42 H 3.392060 7.764035 4.608193 6.933762 6.070015 43 H 2.137565 7.881434 3.954695 6.553470 4.571053 44 H 2.792003 5.162236 2.694250 3.639105 2.571645 45 H 4.094196 4.606677 3.797309 2.549808 3.052566 46 H 4.261729 7.299516 6.146597 2.623859 3.063630 47 H 4.435728 8.523277 6.748376 3.873246 2.518947 48 H 3.082648 7.767280 5.619032 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737230 9.999359 7.254160 5.385814 42 H 11.086353 12.184573 13.838442 11.504225 9.449546 43 H 9.710700 11.110918 13.067728 11.483643 9.191319 44 H 5.971083 7.013205 8.966927 8.252845 6.073560 45 H 4.767260 5.424390 7.242450 6.626203 4.571434 46 H 5.816233 6.863619 8.427883 6.311746 3.970352 47 H 5.433833 7.013320 8.901901 7.516242 5.117648 48 H 6.732678 8.112855 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948247 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842363 48 H 3.562235 5.191761 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372011991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828102432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000022 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003221 -0.000002120 2 9 -0.000000420 -0.000001528 -0.000000972 3 9 0.000002367 0.000003053 0.000001413 4 8 0.000000644 0.000000896 0.000000210 5 7 -0.000002017 0.000001165 0.000000883 6 7 -0.000002203 0.000001307 0.000001619 7 7 -0.000003218 0.000002550 0.000002264 8 7 0.000000328 -0.000000963 -0.000000633 9 7 -0.000000058 0.000001718 0.000001096 10 6 -0.000002834 0.000002165 0.000002354 11 6 -0.000002419 0.000001089 0.000001310 12 6 -0.000001619 -0.000000567 0.000000137 13 6 0.000000298 0.000000011 -0.000000136 14 6 0.000000813 -0.000001432 -0.000000966 15 6 0.000002502 -0.000001006 -0.000001239 16 6 0.000000396 -0.000001683 -0.000001289 17 6 -0.000000421 -0.000002785 -0.000001804 18 6 0.000000017 -0.000001634 -0.000001039 19 6 0.000000113 0.000001031 0.000000871 20 6 -0.000000030 -0.000000891 -0.000000523 21 6 -0.000000827 -0.000001342 -0.000000823 22 6 -0.000000739 -0.000000723 -0.000000290 23 6 -0.000000219 0.000000552 0.000000281 24 6 0.000000713 0.000000947 0.000000362 25 6 0.000000719 0.000000245 0.000000060 26 6 0.000000599 0.000000332 0.000000126 27 6 0.000001376 0.000001515 0.000000621 28 6 0.000001530 0.000001905 0.000001023 29 6 0.000001334 0.000001211 0.000000426 30 6 0.000000619 0.000000018 -0.000000157 31 6 0.000000124 -0.000000345 -0.000000212 32 1 -0.000003100 0.000003183 0.000002867 33 1 -0.000002283 0.000000829 0.000001215 34 1 0.000000506 0.000000470 0.000000286 35 1 0.000000392 -0.000001977 -0.000001423 36 1 -0.000000767 -0.000003510 -0.000002094 37 1 -0.000001483 -0.000002230 -0.000001128 38 1 -0.000001430 -0.000001077 -0.000000364 39 1 0.000001353 0.000001819 0.000000903 40 1 0.000001335 0.000000632 0.000000096 41 1 0.000001572 0.000002104 0.000000993 42 1 0.000001545 0.000001548 0.000000663 43 1 0.000000262 -0.000000576 -0.000000459 44 1 -0.000001892 -0.000001015 -0.000000266 45 1 -0.000001787 -0.000000667 0.000000030 46 1 0.000002852 -0.000000345 -0.000000941 47 1 0.000002879 -0.000001939 -0.000001988 48 1 0.000002789 -0.000000838 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001453 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 0.000000054 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 49 DE= -6.32D-11 DEPred=-1.25D-11 R= 5.06D+00 Trust test= 5.06D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00355 0.00454 0.00836 Eigenvalues --- 0.00888 0.01042 0.01430 0.01550 0.01649 Eigenvalues --- 0.01806 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02236 0.02243 0.02256 0.02286 0.02430 Eigenvalues --- 0.02485 0.02537 0.02947 0.03324 0.04519 Eigenvalues --- 0.04810 0.04838 0.05162 0.05505 0.05542 Eigenvalues --- 0.05643 0.05970 0.06294 0.06659 0.06856 Eigenvalues --- 0.07587 0.08426 0.08458 0.09449 0.12490 Eigenvalues --- 0.14971 0.15623 0.15742 0.15899 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16025 0.16036 0.16158 0.16765 0.18470 Eigenvalues --- 0.19305 0.19436 0.20858 0.22051 0.22152 Eigenvalues --- 0.22648 0.22967 0.23385 0.23625 0.23930 Eigenvalues --- 0.24315 0.24673 0.24869 0.24986 0.25029 Eigenvalues --- 0.25096 0.25345 0.25843 0.25930 0.26936 Eigenvalues --- 0.28194 0.29223 0.30195 0.30394 0.30778 Eigenvalues --- 0.31413 0.33292 0.34430 0.34471 0.34536 Eigenvalues --- 0.34667 0.34760 0.34895 0.34982 0.35306 Eigenvalues --- 0.35360 0.35388 0.35415 0.35430 0.35485 Eigenvalues --- 0.35753 0.35927 0.35998 0.36490 0.36948 Eigenvalues --- 0.40403 0.41113 0.41967 0.42050 0.42303 Eigenvalues --- 0.43011 0.43773 0.45373 0.45831 0.46314 Eigenvalues --- 0.46436 0.46895 0.46996 0.47148 0.47375 Eigenvalues --- 0.47810 0.47870 0.49051 0.50776 0.52282 Eigenvalues --- 0.52513 0.53821 0.54240 0.55809 0.59356 Eigenvalues --- 0.64143 0.67543 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.86922832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51611329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00002 0.00002 -0.67160 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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=-1.596385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825015 3 9 0 2.453637 9.489758 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085626 11.151011 5.101071 6 7 0 2.099160 10.864262 5.943955 7 7 0 2.720094 12.465444 4.470021 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274192 11.918044 10 6 0 3.051920 11.679445 5.526751 11 6 0 1.474345 12.097759 4.227890 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422546 10.051708 22 6 0 0.858103 5.860036 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254297 5.358975 8.967166 25 6 0 1.297602 5.920732 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711758 6.008366 33 1 0 0.825612 12.483198 3.454286 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102576 8.976084 37 1 0 -0.985668 6.857099 10.482781 38 1 0 0.698386 5.840227 11.965568 39 1 0 3.167626 4.944028 8.553193 40 1 0 1.457856 5.943433 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543315 11.551545 0.427777 44 1 0 -0.972228 11.058486 4.867401 45 1 0 -0.283421 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597696 48 1 0 -1.344297 7.409090 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494334 2.822015 0.000000 6 N 5.903548 5.169915 6.066629 3.049075 1.349048 7 N 7.600609 5.291522 5.338546 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620656 13.038711 8.928113 10.060449 10 C 7.186172 5.817386 5.932477 3.982874 2.080086 11 C 6.561667 3.987711 5.025053 3.737056 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505860 12.148090 7.894878 9.063129 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664640 10.770019 6.003681 6.946031 22 C 6.075833 9.885867 11.548662 6.882471 7.847678 23 C 6.760517 10.151416 11.123770 6.684769 7.900958 24 C 6.290485 9.250093 9.833369 5.536760 7.061173 25 C 4.973157 7.935807 8.917153 4.407180 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356292 4.072519 3.683150 3.632073 32 H 7.976571 6.891709 6.553100 4.702683 3.121996 33 H 6.739738 3.371355 4.819690 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785040 37 H 4.427606 8.672806 11.300079 6.506772 7.189627 38 H 6.778053 10.746989 12.588985 7.901552 8.687675 39 H 7.115987 9.694377 9.672145 5.731802 7.401251 40 H 4.910686 7.321584 7.925062 3.572356 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312183 6.119312 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722464 2.044616 46 H 4.222898 4.648065 5.540265 2.598877 5.137941 47 H 3.519458 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058905 11.125153 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811681 0.000000 11 C 2.203812 1.321254 5.611519 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829592 3.157884 10.329804 6.703241 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975136 7.989154 2.304894 7.760505 7.295626 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127976 10.255603 6.472093 1.163149 8.968497 20 C 5.548392 7.778885 2.454813 5.389979 6.765639 21 C 6.433607 8.692747 3.724313 4.831485 7.614244 22 C 7.146324 9.399245 4.867687 3.508779 8.213945 23 C 7.079898 9.276834 5.075493 2.592391 8.043711 24 C 6.282679 8.422777 4.238722 3.510132 7.240234 25 C 5.466535 7.634858 2.858028 4.833092 6.560866 26 C 3.970470 4.236541 4.396730 11.259697 4.553489 27 C 4.302725 4.256871 5.161152 11.412799 4.605513 28 C 5.370624 4.787565 6.516202 12.722895 5.422535 29 C 6.071513 5.271219 7.188681 13.818818 6.119097 30 C 5.841224 5.250448 6.664542 13.701315 6.079286 31 C 4.860588 4.753968 5.332191 12.487254 5.347585 32 H 2.100277 2.150284 6.310801 9.501764 1.081547 33 H 3.231305 2.149673 6.098006 12.163920 3.146042 34 H 3.220337 4.959860 1.883495 8.088091 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880968 3.348658 7.721338 8.147737 37 H 6.795180 9.018841 4.065616 5.637398 8.007457 38 H 7.966362 10.206078 5.828411 3.488495 9.005218 39 H 6.557356 8.569963 4.881162 3.491464 7.385024 40 H 5.086997 7.131068 2.510441 5.649563 6.148347 41 H 4.084749 4.315104 4.907275 10.598839 4.391760 42 H 7.009713 5.978370 8.265161 14.817332 6.928552 43 H 6.645916 5.945721 7.426262 14.618494 6.865280 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031485 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731505 4.782189 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259325 8.881904 8.854028 8.890793 9.230498 20 C 7.305631 5.296641 5.227192 4.916818 5.465513 21 C 8.280671 6.320710 6.463661 6.130268 6.765420 22 C 9.149048 7.396770 7.524669 7.324616 7.873632 23 C 9.148688 7.595588 7.557667 7.515907 7.905019 24 C 8.275281 6.769654 6.535001 6.570472 6.833002 25 C 7.311279 5.579269 5.285956 5.210503 5.525360 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690363 3.804121 4.784726 4.699761 29 C 4.498674 5.047430 4.346545 5.135826 5.140769 30 C 4.214211 4.366170 3.844328 4.425914 4.669257 31 C 3.565256 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522901 6.465582 6.754523 6.299390 7.053928 38 H 9.981507 8.251826 8.484831 8.258919 8.859734 39 H 8.529438 7.239270 6.882688 7.046285 7.166812 40 H 6.775872 5.112861 4.579445 4.582293 4.737589 41 H 3.843130 3.799797 2.721868 3.875352 3.838899 42 H 5.323018 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000947 8.754382 7.067416 33 H 5.678763 7.567935 7.152581 11.175953 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637900 13.545659 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554751 3.868028 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521408 5.053210 47 H 2.703750 4.533905 4.422270 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065702 6.996295 28 C 10.018275 10.911241 10.636136 9.404705 8.362132 29 C 10.782671 11.776740 11.628587 10.451186 9.325327 30 C 10.267708 11.364893 11.380585 10.295885 9.077248 31 C 8.911580 10.035200 10.113273 9.079635 7.826279 32 H 7.823547 8.251845 7.974970 7.226982 6.743151 33 H 9.005239 9.959587 10.014585 9.120720 8.074694 34 H 5.036428 5.925830 5.772512 4.664975 3.476291 35 H 6.797580 8.063922 8.384218 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315508 6.349742 42 H 11.861378 12.843071 12.665591 11.468487 10.366067 43 H 11.001872 12.151918 12.250624 11.211197 9.959060 44 H 7.010617 8.165476 8.485957 7.726769 6.498295 45 H 5.331474 6.429952 6.739189 6.040909 4.859257 46 H 6.417608 7.396498 7.258843 6.092110 4.864794 47 H 6.812397 7.961408 8.093382 7.110745 5.799121 48 H 7.819727 8.912242 8.891406 7.766866 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003693 7.075282 33 H 3.018911 3.481531 3.849933 3.845898 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273239 9.076811 10.449920 11.100004 10.460130 38 H 9.978300 10.545610 11.931028 12.767673 12.311517 39 H 8.081009 8.106312 9.389813 10.529010 10.516400 40 H 5.844104 6.074377 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494100 5.260594 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954923 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702820 8.494177 5.181379 5.218364 37 H 9.080450 8.285082 9.183326 5.565401 6.814437 38 H 10.967209 8.999709 10.797554 6.948126 8.936902 39 H 9.378637 7.280417 9.398030 4.963892 8.061437 40 H 7.076281 6.399120 7.495952 2.707394 5.603934 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.763999 4.608201 6.933762 6.070017 43 H 2.137565 7.881410 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299521 6.146613 2.623854 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082651 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254190 5.385851 42 H 11.086352 12.184545 13.838420 11.504252 9.449575 43 H 9.710697 11.110891 13.067708 11.483668 9.191346 44 H 5.971062 7.013154 8.966892 8.252881 6.073602 45 H 4.767246 5.424338 7.242415 6.626242 4.571484 46 H 5.816238 6.863622 8.427883 6.311725 3.970326 47 H 5.433846 7.013340 8.901914 7.516216 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191770 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371389866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827480177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003226 -0.000002025 2 9 -0.000000456 -0.000001521 -0.000000869 3 9 0.000002347 0.000003036 0.000001446 4 8 0.000000737 0.000000791 0.000000483 5 7 -0.000002230 0.000000531 0.000001075 6 7 -0.000002439 0.000001633 0.000001555 7 7 -0.000002673 0.000002244 0.000002298 8 7 0.000000450 -0.000000966 -0.000000882 9 7 -0.000000024 0.000001689 0.000001122 10 6 -0.000002820 0.000002464 0.000002172 11 6 -0.000002490 0.000001317 0.000001552 12 6 -0.000001396 -0.000000303 0.000000069 13 6 0.000000038 -0.000000116 -0.000000114 14 6 0.000000835 -0.000001220 -0.000001102 15 6 0.000002424 -0.000001090 -0.000001330 16 6 0.000000461 -0.000001764 -0.000001186 17 6 -0.000000474 -0.000002807 -0.000001755 18 6 -0.000000040 -0.000001570 -0.000001010 19 6 -0.000000092 0.000001176 0.000000713 20 6 -0.000000052 -0.000000891 -0.000000612 21 6 -0.000000846 -0.000001388 -0.000000654 22 6 -0.000000855 -0.000000721 -0.000000270 23 6 0.000000059 0.000000399 0.000000325 24 6 0.000000769 0.000000945 0.000000509 25 6 0.000000743 0.000000304 -0.000000029 26 6 0.000000571 0.000000317 0.000000061 27 6 0.000001282 0.000001498 0.000000718 28 6 0.000001621 0.000001944 0.000000846 29 6 0.000001286 0.000001189 0.000000480 30 6 0.000000553 0.000000025 -0.000000091 31 6 0.000000252 -0.000000387 -0.000000334 32 1 -0.000003182 0.000003138 0.000002840 33 1 -0.000002373 0.000000919 0.000001093 34 1 0.000000610 0.000000489 0.000000145 35 1 0.000000411 -0.000002004 -0.000001420 36 1 -0.000000828 -0.000003473 -0.000002124 37 1 -0.000001466 -0.000002284 -0.000001134 38 1 -0.000001452 -0.000001093 -0.000000368 39 1 0.000001361 0.000001861 0.000000880 40 1 0.000001359 0.000000660 0.000000104 41 1 0.000001593 0.000002092 0.000001001 42 1 0.000001564 0.000001550 0.000000637 43 1 0.000000273 -0.000000576 -0.000000443 44 1 -0.000001915 -0.000001024 -0.000000203 45 1 -0.000001792 -0.000000726 -0.000000059 46 1 0.000002889 -0.000000344 -0.000000922 47 1 0.000002909 -0.000001896 -0.000001963 48 1 0.000002789 -0.000000823 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003473 RMS 0.000001452 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 0.000000037 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 50 DE= 2.86D-11 DEPred=-1.60D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00299 0.00331 0.00431 0.00842 Eigenvalues --- 0.00891 0.01050 0.01429 0.01552 0.01650 Eigenvalues --- 0.01806 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02228 Eigenvalues --- 0.02235 0.02243 0.02257 0.02287 0.02433 Eigenvalues --- 0.02485 0.02536 0.02944 0.03326 0.04518 Eigenvalues --- 0.04804 0.04827 0.05160 0.05508 0.05547 Eigenvalues --- 0.05643 0.05974 0.06285 0.06669 0.06854 Eigenvalues --- 0.07665 0.08424 0.08455 0.09450 0.12512 Eigenvalues --- 0.15054 0.15642 0.15762 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16037 0.16160 0.16798 0.18455 Eigenvalues --- 0.19326 0.19441 0.20807 0.22051 0.22155 Eigenvalues --- 0.22640 0.22969 0.23393 0.23624 0.23935 Eigenvalues --- 0.24332 0.24680 0.24875 0.24988 0.25029 Eigenvalues --- 0.25092 0.25363 0.25843 0.25948 0.26960 Eigenvalues --- 0.28171 0.29237 0.30198 0.30412 0.30798 Eigenvalues --- 0.31436 0.33293 0.34430 0.34472 0.34539 Eigenvalues --- 0.34661 0.34764 0.34899 0.34986 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35430 0.35486 Eigenvalues --- 0.35756 0.35930 0.36012 0.36490 0.36949 Eigenvalues --- 0.40425 0.41104 0.41977 0.42102 0.42307 Eigenvalues --- 0.43019 0.43769 0.45373 0.45836 0.46287 Eigenvalues --- 0.46452 0.46897 0.46999 0.47151 0.47387 Eigenvalues --- 0.47813 0.47876 0.49113 0.50796 0.52296 Eigenvalues --- 0.52512 0.53809 0.54258 0.55835 0.59341 Eigenvalues --- 0.64243 0.67581 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.76751679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61560813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.223793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701041 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453619 9.489738 0.045716 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085636 11.151006 5.101074 6 7 0 2.099159 10.864256 5.943971 7 7 0 2.720125 12.465412 4.470023 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815264 4.274214 11.918046 10 6 0 3.051932 11.679423 5.526766 11 6 0 1.474373 12.097740 4.227886 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373743 7.096062 3.443590 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745707 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089200 6.422508 10.051704 22 6 0 0.858085 5.860002 10.892430 23 6 0 2.036351 5.324100 10.351618 24 6 0 2.254322 5.359029 8.967171 25 6 0 1.297624 5.920781 8.135311 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760675 10.930800 0.851131 31 6 0 -0.902510 10.449404 2.143535 32 1 0 4.019785 11.711730 6.008389 33 1 0 0.825652 12.483178 3.454271 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951529 4.121468 36 1 0 -2.739459 7.102561 8.976078 37 1 0 -0.985708 6.857024 10.482776 38 1 0 0.698351 5.840161 11.965562 39 1 0 3.167669 4.944119 8.553202 40 1 0 1.457895 5.943511 7.062759 41 1 0 1.969165 8.714691 2.472970 42 1 0 0.530384 10.966638 -0.887200 43 1 0 -1.543319 11.551550 0.427778 44 1 0 -0.972219 11.058497 4.867397 45 1 0 -0.283423 10.075678 6.173361 46 1 0 -0.493033 6.482799 3.647098 47 1 0 -2.268695 6.487761 3.597701 48 1 0 -1.344312 7.409100 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241268 4.794022 0.000000 5 N 5.410565 3.869599 5.494346 2.822009 0.000000 6 N 5.903551 5.169919 6.066659 3.049078 1.349048 7 N 7.600622 5.291534 5.338554 4.400515 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345731 12.620652 13.038712 8.928112 10.060430 10 C 7.186177 5.817394 5.932504 3.982866 2.080086 11 C 6.561684 3.987721 5.025051 3.737039 1.345318 12 C 4.052634 3.007530 5.792425 2.422961 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900299 2.440976 3.831055 15 C 3.744850 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198234 7.173793 2.924520 4.245057 17 C 1.715362 6.297669 9.523104 4.945676 5.866511 18 C 2.542094 6.307698 8.759632 4.032417 5.282368 19 C 8.185282 11.505857 12.148090 7.894877 9.063111 20 C 3.980493 7.581794 9.431819 4.690864 5.974303 21 C 4.701271 8.664653 10.770034 6.003696 6.946054 22 C 6.075833 9.885877 11.548676 6.882483 7.847694 23 C 6.760518 10.151414 11.123770 6.684768 7.900943 24 C 6.290487 9.250080 9.833354 5.536744 7.061128 25 C 4.973160 7.935793 8.917137 4.407161 6.050354 26 C 5.253352 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645233 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845739 3.620655 2.355084 4.944346 5.053962 30 C 6.922780 2.347202 3.613452 4.795263 4.638898 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976571 6.891718 6.553136 4.702677 3.121996 33 H 6.739762 3.371368 4.819668 4.225082 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242582 3.360547 4.109057 36 H 2.451842 7.209387 10.602738 6.007186 6.785051 37 H 4.427605 8.672832 11.300105 6.506799 7.189677 38 H 6.778052 10.747006 12.589007 7.901572 8.687707 39 H 7.115990 9.694354 9.672117 5.731773 7.401182 40 H 4.910690 7.321559 7.925029 3.572315 5.577166 41 H 6.562663 4.515304 2.593638 2.245984 3.690960 42 H 8.884602 4.509108 2.598153 5.988993 6.016787 43 H 7.363401 2.559503 4.513597 5.765325 5.376945 44 H 4.115171 2.312179 6.119312 3.364116 2.073145 45 H 3.468128 3.841204 6.736673 2.722466 2.044615 46 H 4.222891 4.648064 5.540252 2.598878 5.137937 47 H 3.519443 4.381917 6.627874 3.930629 5.937804 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373316 0.000000 9 N 9.058877 11.125112 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811639 0.000000 11 C 2.203812 1.321254 5.611509 11.217215 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270821 4.339000 2.937752 9.936378 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687488 15 C 5.701951 6.829586 3.157888 10.329812 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975134 7.989160 2.304894 7.760507 7.295625 18 C 5.184260 7.302426 1.376093 6.856753 6.486255 19 C 8.127949 10.255565 6.472094 1.163149 8.968457 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433624 8.692765 3.724317 4.831484 7.614258 22 C 7.146332 9.399252 4.867691 3.508778 8.213949 23 C 7.079874 9.276801 5.075494 2.592391 8.043676 24 C 6.282622 8.422707 4.238720 3.510132 7.240162 25 C 5.466478 7.634792 2.858024 4.833092 6.560797 26 C 3.970484 4.236544 4.396729 11.259696 4.553500 27 C 4.302748 4.256872 5.161150 11.412798 4.605531 28 C 5.370651 4.787574 6.516200 12.722895 5.422560 29 C 6.071537 5.271235 7.188679 13.818817 6.119122 30 C 5.841241 5.250465 6.664541 13.701313 6.079307 31 C 4.860600 4.753980 5.332190 12.487251 5.347598 32 H 2.100277 2.150284 6.310781 9.501711 1.081547 33 H 3.231305 2.149673 6.098000 12.163896 3.146042 34 H 3.220331 4.959839 1.883494 8.088089 4.327507 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837855 8.880978 3.348658 7.721342 8.147738 37 H 6.795224 9.018892 4.065624 5.637397 8.007503 38 H 7.966389 10.206107 5.828416 3.488495 9.005243 39 H 6.557273 8.569860 4.881158 3.491465 7.384919 40 H 5.086908 7.130967 2.510434 5.649562 6.148244 41 H 4.084773 4.315098 4.907273 10.598839 4.391775 42 H 7.009738 5.978389 8.265159 14.817331 6.928580 43 H 6.645931 5.945742 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840560 2.961154 9.583729 6.565427 47 H 6.613384 7.834641 3.474055 10.542414 7.680086 48 H 6.031493 6.810633 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158663 4.731518 4.782193 3.914760 4.692836 18 C 6.609500 4.329699 4.227930 3.662466 4.346791 19 C 10.259299 8.881900 8.854026 8.890795 9.230506 20 C 7.305621 5.296643 5.227193 4.916819 5.465517 21 C 8.280693 6.320735 6.463676 6.130273 6.765419 22 C 9.149062 7.396789 7.524681 7.324620 7.873633 23 C 9.148667 7.595585 7.557666 7.515908 7.905026 24 C 8.275227 6.769629 6.534987 6.570470 6.833014 25 C 7.311227 5.579242 5.285939 5.210500 5.525372 26 C 3.187475 2.502562 1.520227 2.534743 3.002293 27 C 3.547431 3.557403 2.528984 3.631940 3.689077 28 C 4.179706 4.690366 3.804121 4.784723 4.699753 29 C 4.498681 5.047432 4.346545 5.135823 5.140762 30 C 4.214221 4.366170 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118703 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519115 4.804051 5.818803 34 H 4.338177 2.656877 1.921419 2.480038 3.058315 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077966 5.685125 5.841082 4.953382 5.698565 37 H 8.522955 6.465628 6.754551 6.299400 7.053924 38 H 9.981540 8.251857 8.484851 8.258925 8.859732 39 H 8.529356 7.239229 6.882663 7.046280 7.166828 40 H 6.775788 5.112812 4.579412 4.582286 4.737608 41 H 3.843119 3.799801 2.721869 3.875349 3.838893 42 H 5.323026 6.092464 5.430840 6.189786 6.112512 43 H 4.883196 5.049011 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313933 28 C 6.130063 8.517351 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498397 30 C 5.864121 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410092 7.713690 32 H 6.742778 7.899965 7.000929 8.754332 7.067388 33 H 5.678766 7.567953 7.152584 11.175931 7.999189 34 H 2.422470 4.141952 3.118420 7.024998 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644974 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364410 5.084682 4.956139 9.801097 6.064949 45 H 2.554751 3.868040 3.482118 8.045063 4.412431 46 H 2.756353 4.800020 4.171415 8.521419 5.053216 47 H 2.703747 4.533894 4.422267 9.434102 5.598108 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002743 8.953857 7.854222 6.653585 27 C 8.631974 9.526706 9.276599 8.065687 6.996279 28 C 10.018289 10.911254 10.636136 9.404690 8.362116 29 C 10.782685 11.776752 11.628586 10.451172 9.325312 30 C 10.267722 11.364905 11.380584 10.295871 9.077234 31 C 8.911594 10.035211 10.113272 9.079621 7.826264 32 H 7.823555 8.251843 7.974926 7.226898 6.743074 33 H 9.005265 9.959604 10.014568 9.120672 8.074648 34 H 5.036442 5.925841 5.772511 4.664961 3.476273 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577512 7.315493 6.349725 42 H 11.861392 12.843083 12.665591 11.468473 10.366052 43 H 11.001886 12.151929 12.250623 11.211183 9.959046 44 H 7.010646 8.165499 8.485957 7.726749 6.498275 45 H 5.331502 6.429974 6.739189 6.040886 4.859231 46 H 6.417608 7.396501 7.258854 6.092126 4.864810 47 H 6.812387 7.961401 8.093388 7.110762 5.799139 48 H 7.819729 8.912246 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214719 7.003724 7.075306 33 H 3.018900 3.481510 3.849915 3.845890 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271948 8.291979 9.588567 10.018197 9.197052 37 H 8.273266 9.076838 10.449947 11.100031 10.460157 38 H 9.978319 10.545630 11.931049 12.767694 12.311537 39 H 8.080983 8.106285 9.389786 10.528984 10.516375 40 H 5.844073 6.074343 7.418289 8.428341 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330379 3.686407 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968312 4.286392 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954908 4.911311 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826838 8.702815 8.494199 5.181382 5.218364 37 H 9.080477 8.285123 9.183382 5.565424 6.814447 38 H 10.967228 8.999730 10.797589 6.948143 8.936908 39 H 9.378612 7.280297 9.397955 4.963867 8.061430 40 H 7.076253 6.399009 7.495876 2.707353 5.603927 41 H 3.371094 5.068182 4.058579 3.174318 4.530462 42 H 3.392060 7.764034 4.608194 6.933762 6.070015 43 H 2.137565 7.881434 3.954695 6.553470 4.571053 44 H 2.792003 5.162236 2.694250 3.639105 2.571645 45 H 4.094196 4.606677 3.797309 2.549808 3.052566 46 H 4.261729 7.299517 6.146598 2.623859 3.063630 47 H 4.435728 8.523277 6.748376 3.873246 2.518947 48 H 3.082648 7.767280 5.619032 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737230 9.999359 7.254161 5.385814 42 H 11.086353 12.184572 13.838441 11.504225 9.449546 43 H 9.710700 11.110917 13.067727 11.483644 9.191320 44 H 5.971083 7.013204 8.966926 8.252845 6.073561 45 H 4.767259 5.424389 7.242449 6.626204 4.571435 46 H 5.816233 6.863619 8.427884 6.311746 3.970352 47 H 5.433833 7.013321 8.901901 7.516241 5.117647 48 H 6.732679 8.112855 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948247 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842363 48 H 3.562235 5.191762 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372010702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828101148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 214. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003221 -0.000002114 2 9 -0.000000432 -0.000001526 -0.000000974 3 9 0.000002365 0.000003053 0.000001414 4 8 0.000000640 0.000000906 0.000000208 5 7 -0.000002033 0.000001173 0.000000907 6 7 -0.000002198 0.000001280 0.000001587 7 7 -0.000003210 0.000002557 0.000002268 8 7 0.000000328 -0.000000972 -0.000000640 9 7 -0.000000061 0.000001720 0.000001093 10 6 -0.000002846 0.000002184 0.000002364 11 6 -0.000002408 0.000001063 0.000001298 12 6 -0.000001614 -0.000000561 0.000000147 13 6 0.000000303 0.000000014 -0.000000135 14 6 0.000000812 -0.000001436 -0.000000966 15 6 0.000002503 -0.000001006 -0.000001241 16 6 0.000000404 -0.000001680 -0.000001281 17 6 -0.000000428 -0.000002791 -0.000001801 18 6 0.000000016 -0.000001619 -0.000001044 19 6 0.000000121 0.000001027 0.000000877 20 6 -0.000000031 -0.000000893 -0.000000521 21 6 -0.000000828 -0.000001340 -0.000000820 22 6 -0.000000745 -0.000000721 -0.000000289 23 6 -0.000000218 0.000000551 0.000000282 24 6 0.000000715 0.000000948 0.000000359 25 6 0.000000716 0.000000246 0.000000056 26 6 0.000000605 0.000000334 0.000000131 27 6 0.000001372 0.000001516 0.000000623 28 6 0.000001530 0.000001908 0.000001017 29 6 0.000001332 0.000001209 0.000000430 30 6 0.000000620 0.000000017 -0.000000157 31 6 0.000000140 -0.000000343 -0.000000221 32 1 -0.000003101 0.000003183 0.000002867 33 1 -0.000002286 0.000000829 0.000001212 34 1 0.000000503 0.000000471 0.000000284 35 1 0.000000391 -0.000001980 -0.000001422 36 1 -0.000000767 -0.000003511 -0.000002095 37 1 -0.000001483 -0.000002231 -0.000001128 38 1 -0.000001430 -0.000001077 -0.000000363 39 1 0.000001354 0.000001819 0.000000903 40 1 0.000001336 0.000000633 0.000000095 41 1 0.000001573 0.000002103 0.000000994 42 1 0.000001545 0.000001547 0.000000664 43 1 0.000000262 -0.000000576 -0.000000459 44 1 -0.000001889 -0.000001017 -0.000000263 45 1 -0.000001787 -0.000000667 0.000000029 46 1 0.000002851 -0.000000344 -0.000000940 47 1 0.000002879 -0.000001939 -0.000001988 48 1 0.000002788 -0.000000839 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001453 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 0.000000054 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 51 DE= -2.86D-11 DEPred=-1.22D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00355 0.00454 0.00836 Eigenvalues --- 0.00888 0.01043 0.01433 0.01550 0.01649 Eigenvalues --- 0.01806 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02157 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02237 0.02243 0.02257 0.02286 0.02430 Eigenvalues --- 0.02485 0.02536 0.02963 0.03330 0.04519 Eigenvalues --- 0.04810 0.04838 0.05163 0.05506 0.05543 Eigenvalues --- 0.05643 0.05972 0.06292 0.06659 0.06858 Eigenvalues --- 0.07588 0.08426 0.08458 0.09449 0.12492 Eigenvalues --- 0.14976 0.15627 0.15743 0.15900 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16036 0.16158 0.16771 0.18474 Eigenvalues --- 0.19309 0.19437 0.20859 0.22051 0.22151 Eigenvalues --- 0.22646 0.22968 0.23386 0.23633 0.23930 Eigenvalues --- 0.24319 0.24674 0.24869 0.24986 0.25030 Eigenvalues --- 0.25097 0.25346 0.25843 0.25930 0.26970 Eigenvalues --- 0.28211 0.29233 0.30196 0.30395 0.30782 Eigenvalues --- 0.31412 0.33292 0.34431 0.34471 0.34536 Eigenvalues --- 0.34668 0.34760 0.34900 0.34982 0.35306 Eigenvalues --- 0.35360 0.35388 0.35415 0.35430 0.35487 Eigenvalues --- 0.35753 0.35928 0.36009 0.36491 0.36949 Eigenvalues --- 0.40402 0.41116 0.41970 0.42050 0.42303 Eigenvalues --- 0.43011 0.43776 0.45373 0.45832 0.46313 Eigenvalues --- 0.46437 0.46896 0.46996 0.47156 0.47376 Eigenvalues --- 0.47810 0.47870 0.49056 0.50779 0.52285 Eigenvalues --- 0.52527 0.53831 0.54247 0.55811 0.59357 Eigenvalues --- 0.64150 0.67547 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.84569219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51735176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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-0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000027 0.000004 NO Predicted change in Energy=-1.551613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825015 3 9 0 2.453637 9.489757 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085626 11.151011 5.101071 6 7 0 2.099160 10.864262 5.943955 7 7 0 2.720094 12.465444 4.470021 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274192 11.918043 10 6 0 3.051920 11.679445 5.526751 11 6 0 1.474345 12.097759 4.227889 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318526 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422546 10.051708 22 6 0 0.858103 5.860036 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254297 5.358975 8.967166 25 6 0 1.297602 5.920733 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382605 10.608166 0.125783 30 6 0 -0.760669 10.930798 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711758 6.008365 33 1 0 0.825612 12.483198 3.454285 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985669 6.857099 10.482781 38 1 0 0.698386 5.840227 11.965568 39 1 0 3.167627 4.944029 8.553193 40 1 0 1.457857 5.943433 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966647 -0.887193 43 1 0 -1.543315 11.551545 0.427777 44 1 0 -0.972228 11.058486 4.867401 45 1 0 -0.283421 10.075672 6.173364 46 1 0 -0.493023 6.482792 3.647103 47 1 0 -2.268684 6.487750 3.597696 48 1 0 -1.344297 7.409090 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494334 2.822015 0.000000 6 N 5.903549 5.169915 6.066629 3.049075 1.349048 7 N 7.600609 5.291522 5.338546 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620656 13.038711 8.928113 10.060449 10 C 7.186172 5.817386 5.932477 3.982874 2.080086 11 C 6.561667 3.987711 5.025053 3.737056 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063129 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664641 10.770020 6.003681 6.946032 22 C 6.075833 9.885867 11.548663 6.882471 7.847679 23 C 6.760517 10.151416 11.123770 6.684769 7.900958 24 C 6.290485 9.250093 9.833368 5.536760 7.061173 25 C 4.973157 7.935807 8.917153 4.407180 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356292 4.072519 3.683150 3.632073 32 H 7.976571 6.891709 6.553100 4.702683 3.121996 33 H 6.739738 3.371355 4.819690 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785041 37 H 4.427606 8.672806 11.300079 6.506772 7.189628 38 H 6.778053 10.746989 12.588985 7.901553 8.687676 39 H 7.115987 9.694377 9.672145 5.731801 7.401250 40 H 4.910686 7.321584 7.925061 3.572355 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312183 6.119312 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722464 2.044616 46 H 4.222897 4.648065 5.540265 2.598877 5.137940 47 H 3.519457 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058905 11.125153 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811681 0.000000 11 C 2.203812 1.321254 5.611519 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829592 3.157884 10.329804 6.703241 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975136 7.989154 2.304894 7.760505 7.295626 18 C 5.184269 7.302434 1.376093 6.856753 6.486268 19 C 8.127976 10.255603 6.472093 1.163149 8.968497 20 C 5.548393 7.778885 2.454813 5.389979 6.765639 21 C 6.433608 8.692748 3.724313 4.831485 7.614245 22 C 7.146324 9.399245 4.867688 3.508779 8.213946 23 C 7.079899 9.276834 5.075493 2.592391 8.043711 24 C 6.282679 8.422777 4.238722 3.510132 7.240234 25 C 5.466535 7.634857 2.858028 4.833092 6.560866 26 C 3.970470 4.236541 4.396730 11.259697 4.553489 27 C 4.302725 4.256870 5.161152 11.412799 4.605513 28 C 5.370624 4.787565 6.516202 12.722895 5.422535 29 C 6.071513 5.271218 7.188681 13.818818 6.119096 30 C 5.841224 5.250448 6.664542 13.701315 6.079286 31 C 4.860588 4.753968 5.332191 12.487254 5.347584 32 H 2.100277 2.150284 6.310801 9.501764 1.081547 33 H 3.231305 2.149673 6.098006 12.163920 3.146042 34 H 3.220337 4.959860 1.883495 8.088091 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880969 3.348658 7.721338 8.147737 37 H 6.795180 9.018842 4.065616 5.637398 8.007458 38 H 7.966363 10.206079 5.828411 3.488495 9.005218 39 H 6.557355 8.569963 4.881162 3.491464 7.385023 40 H 5.086997 7.131067 2.510441 5.649563 6.148347 41 H 4.084749 4.315104 4.907274 10.598839 4.391760 42 H 7.009713 5.978369 8.265161 14.817332 6.928552 43 H 6.645916 5.945721 7.426262 14.618494 6.865280 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741643 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031485 6.810635 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259325 8.881904 8.854028 8.890793 9.230498 20 C 7.305631 5.296641 5.227192 4.916818 5.465513 21 C 8.280671 6.320710 6.463661 6.130268 6.765420 22 C 9.149049 7.396770 7.524669 7.324616 7.873632 23 C 9.148689 7.595588 7.557667 7.515906 7.905019 24 C 8.275281 6.769653 6.535001 6.570472 6.833002 25 C 7.311279 5.579268 5.285956 5.210503 5.525360 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690363 3.804121 4.784726 4.699761 29 C 4.498674 5.047430 4.346545 5.135826 5.140769 30 C 4.214211 4.366170 3.844328 4.425914 4.669257 31 C 3.565256 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522902 6.465582 6.754523 6.299390 7.053928 38 H 9.981508 8.251826 8.484832 8.258919 8.859734 39 H 8.529438 7.239270 6.882688 7.046285 7.166812 40 H 6.775872 5.112861 4.579445 4.582293 4.737589 41 H 3.843129 3.799797 2.721868 3.875352 3.838899 42 H 5.323018 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000947 8.754382 7.067416 33 H 5.678763 7.567935 7.152581 11.175953 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637900 13.545659 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554751 3.868028 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521408 5.053210 47 H 2.703750 4.533905 4.422270 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065702 6.996295 28 C 10.018275 10.911241 10.636136 9.404705 8.362132 29 C 10.782671 11.776740 11.628587 10.451186 9.325327 30 C 10.267709 11.364893 11.380585 10.295885 9.077248 31 C 8.911580 10.035200 10.113273 9.079635 7.826278 32 H 7.823548 8.251845 7.974971 7.226982 6.743151 33 H 9.005239 9.959587 10.014585 9.120720 8.074694 34 H 5.036428 5.925830 5.772512 4.664975 3.476291 35 H 6.797580 8.063922 8.384218 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315508 6.349742 42 H 11.861378 12.843071 12.665591 11.468487 10.366067 43 H 11.001872 12.151918 12.250624 11.211197 9.959059 44 H 7.010617 8.165477 8.485957 7.726769 6.498295 45 H 5.331474 6.429952 6.739189 6.040908 4.859257 46 H 6.417608 7.396498 7.258843 6.092110 4.864794 47 H 6.812397 7.961407 8.093382 7.110745 5.799121 48 H 7.819727 8.912242 8.891406 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003693 7.075282 33 H 3.018911 3.481531 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273240 9.076812 10.449920 11.100004 10.460130 38 H 9.978300 10.545610 11.931028 12.767674 12.311517 39 H 8.081009 8.106312 9.389813 10.529010 10.516400 40 H 5.844104 6.074376 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900142 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788441 5.494100 5.260594 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954923 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702821 8.494177 5.181379 5.218364 37 H 9.080450 8.285083 9.183326 5.565401 6.814437 38 H 10.967209 8.999710 10.797555 6.948127 8.936902 39 H 9.378637 7.280416 9.398030 4.963892 8.061437 40 H 7.076280 6.399120 7.495951 2.707393 5.603934 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.763999 4.608201 6.933762 6.070017 43 H 2.137565 7.881410 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299521 6.146613 2.623854 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082651 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999338 7.254189 5.385850 42 H 11.086352 12.184546 13.838420 11.504251 9.449575 43 H 9.710697 11.110891 13.067709 11.483668 9.191345 44 H 5.971062 7.013154 8.966892 8.252881 6.073602 45 H 4.767246 5.424338 7.242415 6.626242 4.571483 46 H 5.816238 6.863622 8.427883 6.311725 3.970326 47 H 5.433846 7.013340 8.901914 7.516216 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842367 48 H 3.562239 5.191770 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371385076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827475381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003225 -0.000002029 2 9 -0.000000450 -0.000001522 -0.000000867 3 9 0.000002347 0.000003037 0.000001446 4 8 0.000000737 0.000000786 0.000000485 5 7 -0.000002217 0.000000525 0.000001060 6 7 -0.000002443 0.000001648 0.000001575 7 7 -0.000002679 0.000002238 0.000002293 8 7 0.000000452 -0.000000960 -0.000000876 9 7 -0.000000021 0.000001687 0.000001125 10 6 -0.000002814 0.000002453 0.000002167 11 6 -0.000002497 0.000001337 0.000001560 12 6 -0.000001399 -0.000000306 0.000000064 13 6 0.000000036 -0.000000119 -0.000000114 14 6 0.000000834 -0.000001218 -0.000001102 15 6 0.000002424 -0.000001091 -0.000001329 16 6 0.000000455 -0.000001766 -0.000001192 17 6 -0.000000469 -0.000002804 -0.000001757 18 6 -0.000000040 -0.000001579 -0.000001009 19 6 -0.000000097 0.000001178 0.000000709 20 6 -0.000000052 -0.000000890 -0.000000613 21 6 -0.000000845 -0.000001389 -0.000000656 22 6 -0.000000851 -0.000000721 -0.000000270 23 6 0.000000059 0.000000400 0.000000324 24 6 0.000000768 0.000000944 0.000000510 25 6 0.000000745 0.000000304 -0.000000026 26 6 0.000000568 0.000000315 0.000000058 27 6 0.000001283 0.000001498 0.000000717 28 6 0.000001623 0.000001942 0.000000848 29 6 0.000001286 0.000001190 0.000000478 30 6 0.000000553 0.000000026 -0.000000091 31 6 0.000000245 -0.000000389 -0.000000330 32 1 -0.000003182 0.000003138 0.000002841 33 1 -0.000002371 0.000000918 0.000001096 34 1 0.000000612 0.000000489 0.000000145 35 1 0.000000411 -0.000002002 -0.000001420 36 1 -0.000000827 -0.000003472 -0.000002124 37 1 -0.000001467 -0.000002283 -0.000001134 38 1 -0.000001452 -0.000001092 -0.000000368 39 1 0.000001360 0.000001861 0.000000880 40 1 0.000001359 0.000000659 0.000000104 41 1 0.000001592 0.000002093 0.000001000 42 1 0.000001565 0.000001550 0.000000637 43 1 0.000000273 -0.000000576 -0.000000443 44 1 -0.000001916 -0.000001024 -0.000000204 45 1 -0.000001792 -0.000000726 -0.000000059 46 1 0.000002889 -0.000000344 -0.000000922 47 1 0.000002909 -0.000001896 -0.000001963 48 1 0.000002789 -0.000000823 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000037 Search for a local minimum. Step number 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 52 DE= 6.55D-11 DEPred=-1.55D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00300 0.00332 0.00431 0.00842 Eigenvalues --- 0.00891 0.01051 0.01432 0.01552 0.01650 Eigenvalues --- 0.01807 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02228 Eigenvalues --- 0.02235 0.02243 0.02258 0.02287 0.02433 Eigenvalues --- 0.02485 0.02536 0.02959 0.03331 0.04519 Eigenvalues --- 0.04804 0.04828 0.05161 0.05509 0.05548 Eigenvalues --- 0.05643 0.05976 0.06288 0.06668 0.06854 Eigenvalues --- 0.07664 0.08424 0.08455 0.09450 0.12514 Eigenvalues --- 0.15056 0.15645 0.15763 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16038 0.16159 0.16804 0.18460 Eigenvalues --- 0.19330 0.19443 0.20812 0.22051 0.22157 Eigenvalues --- 0.22642 0.22970 0.23393 0.23631 0.23935 Eigenvalues --- 0.24336 0.24681 0.24876 0.24988 0.25029 Eigenvalues --- 0.25093 0.25363 0.25843 0.25949 0.26993 Eigenvalues --- 0.28173 0.29249 0.30198 0.30412 0.30802 Eigenvalues --- 0.31431 0.33293 0.34430 0.34472 0.34539 Eigenvalues --- 0.34662 0.34764 0.34905 0.34986 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35430 0.35487 Eigenvalues --- 0.35756 0.35930 0.36024 0.36490 0.36950 Eigenvalues --- 0.40431 0.41106 0.41980 0.42103 0.42308 Eigenvalues --- 0.43019 0.43767 0.45373 0.45834 0.46288 Eigenvalues --- 0.46454 0.46898 0.46999 0.47159 0.47389 Eigenvalues --- 0.47813 0.47877 0.49113 0.50799 0.52301 Eigenvalues --- 0.52525 0.53821 0.54264 0.55836 0.59342 Eigenvalues --- 0.64245 0.67584 1.26855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.74960424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61603939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 0.00000 0.00000 0.00000 -3.13832 D30 0.93288 -0.00000 0.00000 -0.00001 -0.00001 0.93287 D31 3.05602 -0.00000 0.00000 -0.00001 -0.00001 3.05601 D32 -1.11409 -0.00000 0.00000 -0.00001 -0.00001 -1.11410 D33 3.05555 -0.00000 0.00000 -0.00001 -0.00001 3.05554 D34 -1.10450 0.00000 0.00000 -0.00001 -0.00001 -1.10450 D35 1.00858 -0.00000 0.00000 -0.00001 -0.00001 1.00858 D36 -1.12918 -0.00000 0.00000 -0.00001 -0.00001 -1.12918 D37 0.99396 0.00000 0.00000 -0.00001 -0.00001 0.99396 D38 3.10704 -0.00000 0.00000 -0.00001 -0.00001 3.10703 D39 -1.03630 0.00000 0.00000 -0.00000 -0.00000 -1.03631 D40 1.08312 -0.00000 0.00000 -0.00000 -0.00000 1.08311 D41 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D42 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D43 -1.03239 -0.00000 0.00000 -0.00000 -0.00000 -1.03239 D44 1.03353 0.00000 0.00000 -0.00000 -0.00000 1.03353 D45 1.03549 -0.00000 0.00000 -0.00000 -0.00000 1.03548 D46 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D47 -1.06235 0.00000 0.00000 -0.00000 -0.00000 -1.06236 D48 -0.03652 0.00000 0.00000 0.00000 0.00000 -0.03652 D49 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13798 D50 2.03872 -0.00000 0.00000 0.00000 0.00000 2.03873 D51 -1.06274 -0.00000 0.00000 0.00000 0.00000 -1.06274 D52 -2.14296 0.00000 0.00000 0.00000 0.00000 -2.14295 D53 1.03877 0.00000 0.00000 0.00000 0.00000 1.03877 D54 1.00471 -0.00000 0.00000 -0.00000 -0.00000 1.00471 D55 3.10175 -0.00000 0.00000 -0.00000 -0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 -0.00000 -0.00000 -1.08609 D57 -1.11471 -0.00000 0.00000 -0.00000 -0.00000 -1.11471 D58 0.98234 -0.00000 0.00000 -0.00000 -0.00000 0.98233 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.09075 0.00000 0.00000 -0.00000 -0.00000 3.09075 D61 -1.09539 0.00000 0.00000 -0.00000 -0.00000 -1.09539 D62 0.99996 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33837 0.00000 0.00000 0.00001 0.00001 2.33838 D64 -0.80420 0.00000 0.00000 0.00001 0.00001 -0.80419 D65 -1.81058 0.00000 0.00000 0.00001 0.00001 -1.81057 D66 1.33003 0.00000 0.00000 0.00001 0.00001 1.33004 D67 0.27590 0.00000 0.00000 0.00001 0.00001 0.27591 D68 -2.86667 0.00000 0.00000 0.00001 0.00001 -2.86666 D69 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10004 0.00000 0.00000 0.00000 0.00000 3.10004 D72 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02902 D73 2.85496 0.00000 0.00000 0.00003 0.00003 2.85499 D74 -0.28477 0.00000 0.00000 0.00003 0.00003 -0.28474 D75 -0.29976 0.00000 0.00000 0.00003 0.00003 -0.29973 D76 2.84369 0.00000 0.00000 0.00003 0.00003 2.84373 D77 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02983 0.00000 0.00000 0.00000 0.00000 -0.02983 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D81 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D82 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.179294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701041 2 9 0 -2.023374 10.794032 2.825020 3 9 0 2.453620 9.489739 0.045716 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085635 11.151006 5.101074 6 7 0 2.099159 10.864256 5.943971 7 7 0 2.720125 12.465413 4.470023 8 7 0 -0.528353 7.361667 6.474601 9 7 0 3.815264 4.274213 11.918046 10 6 0 3.051932 11.679423 5.526766 11 6 0 1.474373 12.097740 4.227886 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373743 7.096061 3.443590 16 6 0 -1.518342 7.871266 5.796139 17 6 0 -2.201465 7.295581 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745707 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089200 6.422509 10.051704 22 6 0 0.858085 5.860003 10.892430 23 6 0 2.036351 5.324100 10.351618 24 6 0 2.254322 5.359028 8.967171 25 6 0 1.297624 5.920780 8.135311 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382594 10.608160 0.125777 30 6 0 -0.760675 10.930800 0.851131 31 6 0 -0.902510 10.449404 2.143535 32 1 0 4.019784 11.711730 6.008389 33 1 0 0.825652 12.483178 3.454272 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951529 4.121468 36 1 0 -2.739459 7.102561 8.976078 37 1 0 -0.985707 6.857025 10.482776 38 1 0 0.698352 5.840163 11.965562 39 1 0 3.167669 4.944117 8.553202 40 1 0 1.457894 5.943510 7.062759 41 1 0 1.969165 8.714691 2.472970 42 1 0 0.530384 10.966638 -0.887200 43 1 0 -1.543319 11.551550 0.427778 44 1 0 -0.972219 11.058497 4.867397 45 1 0 -0.283423 10.075678 6.173361 46 1 0 -0.493033 6.482798 3.647098 47 1 0 -2.268695 6.487760 3.597700 48 1 0 -1.344312 7.409100 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241268 4.794022 0.000000 5 N 5.410564 3.869599 5.494346 2.822009 0.000000 6 N 5.903551 5.169919 6.066659 3.049078 1.349048 7 N 7.600621 5.291534 5.338553 4.400516 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345731 12.620652 13.038712 8.928112 10.060430 10 C 7.186177 5.817394 5.932504 3.982866 2.080086 11 C 6.561684 3.987721 5.025051 3.737040 1.345318 12 C 4.052633 3.007530 5.792425 2.422961 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440976 3.831055 15 C 3.744851 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198234 7.173793 2.924520 4.245057 17 C 1.715362 6.297668 9.523104 4.945676 5.866510 18 C 2.542094 6.307698 8.759632 4.032417 5.282368 19 C 8.185282 11.505857 12.148090 7.894877 9.063111 20 C 3.980493 7.581794 9.431819 4.690864 5.974303 21 C 4.701271 8.664653 10.770034 6.003695 6.946053 22 C 6.075833 9.885876 11.548676 6.882483 7.847693 23 C 6.760518 10.151414 11.123770 6.684768 7.900943 24 C 6.290487 9.250080 9.833354 5.536744 7.061129 25 C 4.973160 7.935793 8.917138 4.407162 6.050355 26 C 5.253352 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645233 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845739 3.620655 2.355084 4.944346 5.053962 30 C 6.922780 2.347202 3.613452 4.795263 4.638898 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976571 6.891718 6.553136 4.702677 3.121996 33 H 6.739761 3.371368 4.819669 4.225082 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242582 3.360547 4.109057 36 H 2.451842 7.209386 10.602738 6.007186 6.785050 37 H 4.427605 8.672831 11.300104 6.506798 7.189676 38 H 6.778052 10.747005 12.589007 7.901571 8.687706 39 H 7.115990 9.694354 9.672118 5.731774 7.401184 40 H 4.910690 7.321560 7.925030 3.572316 5.577168 41 H 6.562663 4.515304 2.593638 2.245984 3.690960 42 H 8.884602 4.509108 2.598153 5.988993 6.016787 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115171 2.312179 6.119312 3.364116 2.073145 45 H 3.468128 3.841204 6.736673 2.722466 2.044615 46 H 4.222891 4.648064 5.540253 2.598878 5.137938 47 H 3.519443 4.381917 6.627874 3.930629 5.937805 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373317 0.000000 9 N 9.058878 11.125113 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811640 0.000000 11 C 2.203812 1.321254 5.611509 11.217215 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270821 4.339000 2.937752 9.936378 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687488 15 C 5.701951 6.829586 3.157888 10.329812 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975134 7.989160 2.304894 7.760507 7.295624 18 C 5.184260 7.302426 1.376093 6.856753 6.486255 19 C 8.127950 10.255565 6.472094 1.163149 8.968458 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433623 8.692764 3.724317 4.831484 7.614258 22 C 7.146332 9.399252 4.867691 3.508778 8.213949 23 C 7.079875 9.276802 5.075494 2.592391 8.043676 24 C 6.282624 8.422709 4.238720 3.510132 7.240163 25 C 5.466479 7.634793 2.858024 4.833092 6.560798 26 C 3.970484 4.236544 4.396729 11.259696 4.553500 27 C 4.302748 4.256872 5.161150 11.412798 4.605530 28 C 5.370650 4.787574 6.516200 12.722895 5.422559 29 C 6.071537 5.271234 7.188679 13.818817 6.119122 30 C 5.841241 5.250465 6.664541 13.701313 6.079306 31 C 4.860600 4.753979 5.332190 12.487251 5.347598 32 H 2.100277 2.150284 6.310781 9.501712 1.081547 33 H 3.231305 2.149673 6.098000 12.163896 3.146042 34 H 3.220331 4.959839 1.883494 8.088089 4.327508 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837854 8.880978 3.348658 7.721342 8.147737 37 H 6.795223 9.018891 4.065624 5.637397 8.007501 38 H 7.966388 10.206106 5.828415 3.488495 9.005242 39 H 6.557275 8.569862 4.881158 3.491465 7.384921 40 H 5.086910 7.130969 2.510434 5.649562 6.148246 41 H 4.084773 4.315098 4.907273 10.598839 4.391774 42 H 7.009738 5.978388 8.265159 14.817331 6.928580 43 H 6.645931 5.945741 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840560 2.961154 9.583729 6.565427 47 H 6.613384 7.834641 3.474055 10.542414 7.680086 48 H 6.031493 6.810633 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731518 4.782193 3.914760 4.692836 18 C 6.609500 4.329699 4.227930 3.662466 4.346791 19 C 10.259299 8.881900 8.854026 8.890795 9.230506 20 C 7.305621 5.296643 5.227193 4.916819 5.465517 21 C 8.280693 6.320735 6.463676 6.130273 6.765419 22 C 9.149061 7.396789 7.524681 7.324620 7.873634 23 C 9.148667 7.595585 7.557666 7.515908 7.905026 24 C 8.275228 6.769630 6.534987 6.570470 6.833014 25 C 7.311228 5.579243 5.285940 5.210500 5.525371 26 C 3.187475 2.502562 1.520227 2.534743 3.002293 27 C 3.547431 3.557403 2.528983 3.631940 3.689077 28 C 4.179706 4.690366 3.804121 4.784723 4.699753 29 C 4.498681 5.047432 4.346545 5.135823 5.140762 30 C 4.214221 4.366170 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118703 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519115 4.804051 5.818804 34 H 4.338177 2.656877 1.921419 2.480038 3.058315 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077965 5.685124 5.841082 4.953382 5.698565 37 H 8.522953 6.465627 6.754550 6.299400 7.053924 38 H 9.981539 8.251856 8.484850 8.258925 8.859732 39 H 8.529358 7.239230 6.882664 7.046280 7.166827 40 H 6.775790 5.112813 4.579413 4.582286 4.737608 41 H 3.843120 3.799801 2.721869 3.875349 3.838893 42 H 5.323026 6.092463 5.430840 6.189786 6.112512 43 H 4.883196 5.049011 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977924 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313933 28 C 6.130063 8.517351 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498397 30 C 5.864121 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410092 7.713690 32 H 6.742779 7.899965 7.000930 8.754333 7.067389 33 H 5.678766 7.567952 7.152584 11.175931 7.999189 34 H 2.422470 4.141952 3.118420 7.024998 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824618 2.747237 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644974 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762133 8.637901 13.545657 9.826044 44 H 3.364410 5.084681 4.956139 9.801097 6.064949 45 H 2.554751 3.868039 3.482118 8.045063 4.412431 46 H 2.756353 4.800020 4.171415 8.521419 5.053216 47 H 2.703747 4.533894 4.422267 9.434102 5.598108 48 H 3.435149 5.727508 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953857 7.854222 6.653586 27 C 8.631974 9.526706 9.276599 8.065687 6.996279 28 C 10.018289 10.911254 10.636136 9.404690 8.362117 29 C 10.782685 11.776752 11.628586 10.451172 9.325312 30 C 10.267722 11.364904 11.380584 10.295871 9.077234 31 C 8.911594 10.035211 10.113272 9.079622 7.826264 32 H 7.823555 8.251843 7.974927 7.226900 6.743075 33 H 9.005264 9.959603 10.014568 9.120673 8.074649 34 H 5.036442 5.925840 5.772511 4.664961 3.476273 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577512 7.315493 6.349725 42 H 11.861392 12.843083 12.665591 11.468473 10.366053 43 H 11.001885 12.151929 12.250623 11.211184 9.959046 44 H 7.010645 8.165498 8.485957 7.726749 6.498275 45 H 5.331502 6.429974 6.739189 6.040886 4.859232 46 H 6.417608 7.396501 7.258853 6.092126 4.864810 47 H 6.812387 7.961401 8.093388 7.110762 5.799138 48 H 7.819729 8.912246 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214718 7.003724 7.075306 33 H 3.018900 3.481511 3.849916 3.845890 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271948 8.291979 9.588567 10.018197 9.197052 37 H 8.273266 9.076838 10.449946 11.100030 10.460156 38 H 9.978319 10.545630 11.931049 12.767694 12.311536 39 H 8.080984 8.106285 9.389786 10.528984 10.516376 40 H 5.844073 6.074344 7.418290 8.428342 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466090 5.684565 6.107404 5.411574 46 H 3.330379 3.686407 4.788431 5.494090 5.260588 47 H 4.010216 4.749820 5.681557 6.005104 5.436761 48 H 2.665497 3.207388 3.968312 4.286392 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954908 4.911311 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826838 8.702815 8.494198 5.181382 5.218364 37 H 9.080476 8.285122 9.183381 5.565424 6.814447 38 H 10.967227 8.999729 10.797589 6.948143 8.936908 39 H 9.378613 7.280300 9.397956 4.963868 8.061430 40 H 7.076253 6.399011 7.495877 2.707354 5.603927 41 H 3.371094 5.068182 4.058580 3.174318 4.530462 42 H 3.392060 7.764034 4.608194 6.933762 6.070015 43 H 2.137565 7.881433 3.954695 6.553470 4.571053 44 H 2.792002 5.162236 2.694250 3.639105 2.571645 45 H 4.094196 4.606677 3.797309 2.549808 3.052566 46 H 4.261729 7.299517 6.146598 2.623859 3.063630 47 H 4.435728 8.523277 6.748377 3.873246 2.518947 48 H 3.082648 7.767280 5.619032 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737229 9.999359 7.254161 5.385815 42 H 11.086353 12.184572 13.838441 11.504226 9.449547 43 H 9.710700 11.110917 13.067727 11.483644 9.191320 44 H 5.971082 7.013203 8.966926 8.252846 6.073562 45 H 4.767259 5.424388 7.242448 6.626205 4.571436 46 H 5.816233 6.863619 8.427884 6.311746 3.970352 47 H 5.433834 7.013321 8.901902 7.516241 5.117647 48 H 6.732679 8.112855 9.909473 8.021031 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948247 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842363 48 H 3.562235 5.191762 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371978539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828068988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 924. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003222 -0.000002111 2 9 -0.000000439 -0.000001525 -0.000000973 3 9 0.000002362 0.000003053 0.000001415 4 8 0.000000639 0.000000910 0.000000211 5 7 -0.000002046 0.000001168 0.000000924 6 7 -0.000002200 0.000001269 0.000001564 7 7 -0.000003198 0.000002559 0.000002272 8 7 0.000000330 -0.000000980 -0.000000647 9 7 -0.000000064 0.000001721 0.000001091 10 6 -0.000002851 0.000002199 0.000002369 11 6 -0.000002401 0.000001049 0.000001294 12 6 -0.000001609 -0.000000553 0.000000152 13 6 0.000000305 0.000000014 -0.000000134 14 6 0.000000811 -0.000001437 -0.000000968 15 6 0.000002503 -0.000001007 -0.000001243 16 6 0.000000408 -0.000001678 -0.000001273 17 6 -0.000000432 -0.000002795 -0.000001797 18 6 0.000000015 -0.000001608 -0.000001049 19 6 0.000000124 0.000001026 0.000000879 20 6 -0.000000031 -0.000000895 -0.000000520 21 6 -0.000000828 -0.000001339 -0.000000816 22 6 -0.000000751 -0.000000721 -0.000000289 23 6 -0.000000214 0.000000549 0.000000283 24 6 0.000000717 0.000000949 0.000000358 25 6 0.000000714 0.000000246 0.000000052 26 6 0.000000607 0.000000336 0.000000134 27 6 0.000001369 0.000001516 0.000000626 28 6 0.000001533 0.000001909 0.000001010 29 6 0.000001329 0.000001208 0.000000433 30 6 0.000000619 0.000000017 -0.000000157 31 6 0.000000151 -0.000000343 -0.000000227 32 1 -0.000003103 0.000003183 0.000002866 33 1 -0.000002288 0.000000830 0.000001207 34 1 0.000000503 0.000000471 0.000000282 35 1 0.000000390 -0.000001982 -0.000001421 36 1 -0.000000769 -0.000003512 -0.000002096 37 1 -0.000001483 -0.000002232 -0.000001129 38 1 -0.000001430 -0.000001078 -0.000000362 39 1 0.000001355 0.000001819 0.000000902 40 1 0.000001336 0.000000635 0.000000094 41 1 0.000001574 0.000002103 0.000000995 42 1 0.000001545 0.000001547 0.000000664 43 1 0.000000263 -0.000000577 -0.000000459 44 1 -0.000001889 -0.000001018 -0.000000261 45 1 -0.000001788 -0.000000668 0.000000028 46 1 0.000002851 -0.000000343 -0.000000940 47 1 0.000002879 -0.000001938 -0.000001987 48 1 0.000002788 -0.000000839 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001453 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 0.000000052 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 53 DE= -2.96D-11 DEPred=-1.18D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00356 0.00453 0.00837 Eigenvalues --- 0.00888 0.01043 0.01435 0.01551 0.01649 Eigenvalues --- 0.01807 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02237 0.02243 0.02258 0.02286 0.02430 Eigenvalues --- 0.02485 0.02536 0.02981 0.03337 0.04520 Eigenvalues --- 0.04810 0.04838 0.05164 0.05508 0.05543 Eigenvalues --- 0.05643 0.05975 0.06292 0.06659 0.06859 Eigenvalues --- 0.07589 0.08426 0.08457 0.09450 0.12494 Eigenvalues --- 0.14981 0.15631 0.15744 0.15900 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16037 0.16158 0.16777 0.18478 Eigenvalues --- 0.19313 0.19439 0.20859 0.22051 0.22151 Eigenvalues --- 0.22645 0.22969 0.23387 0.23639 0.23930 Eigenvalues --- 0.24323 0.24674 0.24869 0.24986 0.25030 Eigenvalues --- 0.25098 0.25346 0.25843 0.25931 0.27002 Eigenvalues --- 0.28222 0.29246 0.30197 0.30395 0.30787 Eigenvalues --- 0.31410 0.33292 0.34431 0.34472 0.34536 Eigenvalues --- 0.34668 0.34760 0.34906 0.34982 0.35306 Eigenvalues --- 0.35360 0.35388 0.35415 0.35430 0.35488 Eigenvalues --- 0.35753 0.35929 0.36021 0.36491 0.36949 Eigenvalues --- 0.40402 0.41119 0.41973 0.42052 0.42303 Eigenvalues --- 0.43012 0.43777 0.45373 0.45833 0.46314 Eigenvalues --- 0.46438 0.46897 0.46996 0.47163 0.47378 Eigenvalues --- 0.47810 0.47871 0.49060 0.50784 0.52287 Eigenvalues --- 0.52541 0.53840 0.54254 0.55813 0.59358 Eigenvalues --- 0.64159 0.67550 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.67166850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51975831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -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 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.476004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825015 3 9 0 2.453637 9.489757 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085626 11.151011 5.101071 6 7 0 2.099160 10.864262 5.943955 7 7 0 2.720094 12.465444 4.470021 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274192 11.918043 10 6 0 3.051920 11.679445 5.526751 11 6 0 1.474345 12.097759 4.227889 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387690 8.318526 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089180 6.422546 10.051708 22 6 0 0.858103 5.860035 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254297 5.358976 8.967166 25 6 0 1.297602 5.920733 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930798 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711758 6.008365 33 1 0 0.825612 12.483198 3.454285 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985669 6.857098 10.482781 38 1 0 0.698386 5.840226 11.965568 39 1 0 3.167627 4.944030 8.553193 40 1 0 1.457857 5.943434 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966647 -0.887193 43 1 0 -1.543315 11.551545 0.427777 44 1 0 -0.972228 11.058486 4.867401 45 1 0 -0.283421 10.075672 6.173364 46 1 0 -0.493023 6.482792 3.647103 47 1 0 -2.268684 6.487751 3.597697 48 1 0 -1.344297 7.409090 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494334 2.822015 0.000000 6 N 5.903549 5.169915 6.066629 3.049075 1.349048 7 N 7.600609 5.291522 5.338546 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620656 13.038711 8.928113 10.060449 10 C 7.186172 5.817386 5.932477 3.982874 2.080086 11 C 6.561667 3.987711 5.025053 3.737056 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063129 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664641 10.770020 6.003681 6.946032 22 C 6.075833 9.885867 11.548663 6.882472 7.847679 23 C 6.760517 10.151416 11.123770 6.684769 7.900958 24 C 6.290485 9.250093 9.833368 5.536760 7.061172 25 C 4.973157 7.935806 8.917153 4.407180 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356292 4.072519 3.683150 3.632073 32 H 7.976571 6.891709 6.553100 4.702683 3.121996 33 H 6.739738 3.371355 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007182 6.785041 37 H 4.427606 8.672807 11.300079 6.506773 7.189628 38 H 6.778053 10.746989 12.588986 7.901553 8.687676 39 H 7.115987 9.694377 9.672144 5.731801 7.401250 40 H 4.910686 7.321584 7.925061 3.572355 5.577240 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312184 6.119312 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722464 2.044616 46 H 4.222897 4.648065 5.540265 2.598877 5.137940 47 H 3.519457 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058905 11.125153 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811681 0.000000 11 C 2.203812 1.321254 5.611519 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339005 2.937753 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829592 3.157884 10.329804 6.703241 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975136 7.989155 2.304894 7.760505 7.295626 18 C 5.184269 7.302434 1.376093 6.856753 6.486268 19 C 8.127976 10.255603 6.472093 1.163149 8.968497 20 C 5.548393 7.778885 2.454813 5.389979 6.765639 21 C 6.433608 8.692748 3.724313 4.831485 7.614245 22 C 7.146324 9.399246 4.867688 3.508779 8.213946 23 C 7.079899 9.276834 5.075493 2.592391 8.043711 24 C 6.282679 8.422777 4.238722 3.510132 7.240234 25 C 5.466535 7.634857 2.858028 4.833092 6.560865 26 C 3.970470 4.236541 4.396730 11.259697 4.553489 27 C 4.302725 4.256870 5.161152 11.412798 4.605513 28 C 5.370624 4.787565 6.516202 12.722895 5.422535 29 C 6.071513 5.271218 7.188681 13.818818 6.119096 30 C 5.841224 5.250448 6.664542 13.701315 6.079286 31 C 4.860588 4.753968 5.332191 12.487254 5.347584 32 H 2.100277 2.150284 6.310801 9.501764 1.081547 33 H 3.231305 2.149673 6.098006 12.163920 3.146042 34 H 3.220336 4.959860 1.883495 8.088091 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880969 3.348658 7.721338 8.147737 37 H 6.795181 9.018842 4.065616 5.637398 8.007458 38 H 7.966363 10.206079 5.828411 3.488495 9.005219 39 H 6.557355 8.569962 4.881162 3.491464 7.385022 40 H 5.086996 7.131066 2.510440 5.649563 6.148346 41 H 4.084749 4.315103 4.907274 10.598839 4.391760 42 H 7.009713 5.978369 8.265161 14.817332 6.928552 43 H 6.645916 5.945721 7.426262 14.618494 6.865280 44 H 3.260386 3.971232 4.055446 10.893035 4.124815 45 H 2.520158 4.199225 2.741643 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031485 6.810635 4.159026 11.274087 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259325 8.881904 8.854028 8.890793 9.230498 20 C 7.305631 5.296641 5.227192 4.916818 5.465513 21 C 8.280671 6.320710 6.463661 6.130268 6.765420 22 C 9.149049 7.396770 7.524670 7.324616 7.873632 23 C 9.148689 7.595588 7.557667 7.515906 7.905019 24 C 8.275280 6.769653 6.535001 6.570472 6.833002 25 C 7.311279 5.579268 5.285956 5.210503 5.525360 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690363 3.804121 4.784726 4.699761 29 C 4.498674 5.047430 4.346545 5.135826 5.140769 30 C 4.214211 4.366170 3.844328 4.425914 4.669257 31 C 3.565256 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519123 4.804052 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522903 6.465583 6.754524 6.299391 7.053928 38 H 9.981508 8.251826 8.484832 8.258919 8.859734 39 H 8.529437 7.239269 6.882688 7.046285 7.166812 40 H 6.775871 5.112861 4.579444 4.582293 4.737589 41 H 3.843129 3.799797 2.721868 3.875352 3.838899 42 H 5.323018 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000947 8.754382 7.067416 33 H 5.678763 7.567936 7.152581 11.175953 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637900 13.545659 9.826043 44 H 3.364401 5.084663 4.956128 9.801099 6.064943 45 H 2.554751 3.868028 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521408 5.053210 47 H 2.703750 4.533905 4.422270 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002732 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065702 6.996295 28 C 10.018275 10.911241 10.636136 9.404704 8.362132 29 C 10.782671 11.776740 11.628586 10.451186 9.325327 30 C 10.267709 11.364893 11.380585 10.295884 9.077248 31 C 8.911580 10.035200 10.113273 9.079635 7.826278 32 H 7.823548 8.251846 7.974971 7.226981 6.743151 33 H 9.005239 9.959587 10.014585 9.120720 8.074694 34 H 5.036428 5.925830 5.772512 4.664975 3.476291 35 H 6.797580 8.063922 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315508 6.349742 42 H 11.861378 12.843071 12.665591 11.468487 10.366067 43 H 11.001872 12.151918 12.250624 11.211197 9.959059 44 H 7.010617 8.165477 8.485957 7.726769 6.498295 45 H 5.331474 6.429953 6.739189 6.040908 4.859257 46 H 6.417608 7.396498 7.258843 6.092110 4.864794 47 H 6.812397 7.961407 8.093382 7.110745 5.799121 48 H 7.819727 8.912242 8.891406 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003693 7.075282 33 H 3.018911 3.481530 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273240 9.076812 10.449920 11.100005 10.460131 38 H 9.978300 10.545610 11.931029 12.767674 12.311518 39 H 8.081008 8.106312 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418320 8.428370 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900142 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749826 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954923 4.911328 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702821 8.494177 5.181379 5.218364 37 H 9.080450 8.285083 9.183327 5.565401 6.814437 38 H 10.967210 8.999711 10.797555 6.948127 8.936902 39 H 9.378636 7.280415 9.398029 4.963892 8.061437 40 H 7.076280 6.399119 7.495950 2.707393 5.603934 41 H 3.371094 5.068162 4.058603 3.174318 4.530464 42 H 3.392060 7.763999 4.608200 6.933762 6.070017 43 H 2.137565 7.881410 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299521 6.146613 2.623854 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082651 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999338 7.254189 5.385850 42 H 11.086352 12.184546 13.838421 11.504251 9.449575 43 H 9.710697 11.110892 13.067709 11.483668 9.191345 44 H 5.971062 7.013155 8.966893 8.252881 6.073601 45 H 4.767246 5.424339 7.242416 6.626242 4.571483 46 H 5.816238 6.863622 8.427883 6.311725 3.970326 47 H 5.433846 7.013340 8.901914 7.516216 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371412858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827503160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2581 477. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003217 -0.000002033 2 9 -0.000000441 -0.000001520 -0.000000869 3 9 0.000002349 0.000003034 0.000001443 4 8 0.000000720 0.000000790 0.000000486 5 7 -0.000002122 0.000000542 0.000001073 6 7 -0.000002482 0.000001686 0.000001538 7 7 -0.000002693 0.000002304 0.000002196 8 7 0.000000413 -0.000000967 -0.000000788 9 7 -0.000000064 0.000001712 0.000001087 10 6 -0.000002850 0.000002341 0.000002270 11 6 -0.000002564 0.000001301 0.000001575 12 6 -0.000001381 -0.000000291 0.000000069 13 6 0.000000055 -0.000000104 -0.000000112 14 6 0.000000838 -0.000001214 -0.000001124 15 6 0.000002431 -0.000001098 -0.000001332 16 6 0.000000506 -0.000001789 -0.000001159 17 6 -0.000000401 -0.000002822 -0.000001754 18 6 -0.000000012 -0.000001574 -0.000001082 19 6 0.000000182 0.000001014 0.000000953 20 6 -0.000000069 -0.000000883 -0.000000619 21 6 -0.000000849 -0.000001384 -0.000000730 22 6 -0.000001022 -0.000000644 -0.000000210 23 6 -0.000000050 0.000000465 0.000000236 24 6 0.000000776 0.000000966 0.000000304 25 6 0.000000682 0.000000336 -0.000000018 26 6 0.000000562 0.000000312 0.000000062 27 6 0.000001275 0.000001496 0.000000727 28 6 0.000001631 0.000001935 0.000000847 29 6 0.000001281 0.000001195 0.000000471 30 6 0.000000545 0.000000030 -0.000000086 31 6 0.000000245 -0.000000395 -0.000000324 32 1 -0.000003149 0.000003151 0.000002846 33 1 -0.000002353 0.000000917 0.000001099 34 1 0.000000611 0.000000490 0.000000142 35 1 0.000000405 -0.000001998 -0.000001422 36 1 -0.000000833 -0.000003473 -0.000002127 37 1 -0.000001463 -0.000002303 -0.000001128 38 1 -0.000001440 -0.000001119 -0.000000335 39 1 0.000001404 0.000001856 0.000000895 40 1 0.000001373 0.000000665 0.000000129 41 1 0.000001592 0.000002092 0.000000998 42 1 0.000001565 0.000001550 0.000000634 43 1 0.000000274 -0.000000574 -0.000000443 44 1 -0.000001917 -0.000001027 -0.000000203 45 1 -0.000001794 -0.000000722 -0.000000074 46 1 0.000002885 -0.000000341 -0.000000922 47 1 0.000002903 -0.000001898 -0.000001962 48 1 0.000002788 -0.000000822 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003473 RMS 0.000001453 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 0.000000052 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 54 DE= 2.50D-11 DEPred=-1.48D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00272 0.00331 0.00420 0.00846 Eigenvalues --- 0.00894 0.01062 0.01430 0.01558 0.01651 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02235 0.02243 0.02260 0.02287 0.02435 Eigenvalues --- 0.02485 0.02535 0.02977 0.03338 0.04521 Eigenvalues --- 0.04799 0.04826 0.05161 0.05512 0.05551 Eigenvalues --- 0.05643 0.05983 0.06283 0.06674 0.06854 Eigenvalues --- 0.07737 0.08425 0.08468 0.09453 0.12525 Eigenvalues --- 0.15077 0.15671 0.15766 0.15904 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16027 0.16046 0.16162 0.16816 0.18464 Eigenvalues --- 0.19362 0.19446 0.20763 0.22051 0.22164 Eigenvalues --- 0.22633 0.22969 0.23398 0.23637 0.23940 Eigenvalues --- 0.24342 0.24682 0.24883 0.24989 0.25030 Eigenvalues --- 0.25094 0.25359 0.25845 0.25952 0.27039 Eigenvalues --- 0.28214 0.29272 0.30198 0.30424 0.30823 Eigenvalues --- 0.31458 0.33294 0.34436 0.34473 0.34542 Eigenvalues --- 0.34663 0.34777 0.34912 0.34988 0.35306 Eigenvalues --- 0.35361 0.35387 0.35414 0.35431 0.35488 Eigenvalues --- 0.35758 0.35931 0.36033 0.36491 0.36950 Eigenvalues --- 0.40517 0.41255 0.41975 0.42143 0.42311 Eigenvalues --- 0.43040 0.43787 0.45372 0.45837 0.46286 Eigenvalues --- 0.46434 0.46902 0.47017 0.47170 0.47392 Eigenvalues --- 0.47814 0.47874 0.49147 0.50825 0.52303 Eigenvalues --- 0.52560 0.53833 0.54270 0.55843 0.59375 Eigenvalues --- 0.64286 0.67583 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.25292752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61651473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.257004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995941 7.980025 6.701040 2 9 0 -2.023371 10.794044 2.825026 3 9 0 2.453603 9.489719 0.045704 4 8 0 1.048726 8.394756 4.496550 5 7 0 1.085645 11.151003 5.101074 6 7 0 2.099162 10.864255 5.943979 7 7 0 2.720146 12.465394 4.470020 8 7 0 -0.528353 7.361674 6.474604 9 7 0 3.815267 4.274224 11.918051 10 6 0 3.051942 11.679413 5.526772 11 6 0 1.474393 12.097728 4.227879 12 6 0 -0.145470 10.401984 5.141273 13 6 0 -0.085828 9.166871 4.199560 14 6 0 -1.387695 8.318540 4.368464 15 6 0 -1.373750 7.096069 3.443591 16 6 0 -1.518343 7.871270 5.796141 17 6 0 -2.201469 7.295571 8.058539 18 6 0 -0.887478 7.036879 7.762692 19 6 0 3.017588 4.745717 11.214972 20 6 0 0.113072 6.454867 8.663756 21 6 0 -0.089218 6.422475 10.051702 22 6 0 0.858067 5.859973 10.892428 23 6 0 2.036353 5.324107 10.351621 24 6 0 2.254341 5.359070 8.967178 25 6 0 1.297642 5.920818 8.135317 26 6 0 0.057070 9.646513 2.764076 27 6 0 1.197626 9.329733 2.026548 28 6 0 1.341917 9.809613 0.732606 29 6 0 0.382584 10.608152 0.125772 30 6 0 -0.760679 10.930801 0.851131 31 6 0 -0.902511 10.449409 2.143536 32 1 0 4.019792 11.711718 6.008401 33 1 0 0.825679 12.483162 3.454258 34 1 0 0.860966 7.951819 5.348072 35 1 0 -2.244082 8.951538 4.121473 36 1 0 -2.739466 7.102547 8.976073 37 1 0 -0.985741 6.856961 10.482771 38 1 0 0.698319 5.840104 11.965558 39 1 0 3.167703 4.944188 8.553212 40 1 0 1.457927 5.943574 7.062768 41 1 0 1.969156 8.714681 2.472962 42 1 0 0.530371 10.966628 -0.887206 43 1 0 -1.543322 11.551555 0.427780 44 1 0 -0.972211 11.058505 4.867399 45 1 0 -0.283418 10.075682 6.173361 46 1 0 -0.493040 6.482805 3.647095 47 1 0 -2.268702 6.487769 3.597705 48 1 0 -1.344323 7.409108 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887543 0.000000 3 F 8.733281 5.428553 0.000000 4 O 4.625053 4.241268 4.794023 0.000000 5 N 5.410577 3.869599 5.494356 2.822005 0.000000 6 N 5.903559 5.169920 6.066682 3.049081 1.349047 7 N 7.600634 5.291537 5.338563 4.400505 2.190307 8 N 2.553942 5.228352 7.399419 2.732606 4.341727 9 N 9.345733 12.620651 13.038717 8.928114 10.060423 10 C 7.186186 5.817397 5.932527 3.982864 2.080086 11 C 6.561699 3.987724 5.025052 3.737028 1.345318 12 C 4.052647 3.007527 5.792429 2.422961 1.441628 13 C 4.016810 2.879429 4.879289 1.404129 2.474239 14 C 2.853412 2.985699 5.900295 2.440976 3.831054 15 C 3.744843 3.805213 5.650118 2.943416 5.023780 16 C 1.736077 4.198236 7.173790 2.924520 4.245058 17 C 1.715362 6.297673 9.523104 4.945679 5.866521 18 C 2.542095 6.307700 8.759632 4.032419 5.282371 19 C 8.185284 11.505856 12.148094 7.894878 9.063104 20 C 3.980493 7.581794 9.431820 4.690866 5.974303 21 C 4.701270 8.664664 10.770047 6.003709 6.946078 22 C 6.075832 9.885885 11.548689 6.882495 7.847712 23 C 6.760519 10.151413 11.123774 6.684770 7.900937 24 C 6.290489 9.250070 9.833345 5.536733 7.061098 25 C 4.973162 7.935782 8.917126 4.407148 6.050323 26 C 5.253355 2.376715 3.627328 2.356214 2.963615 27 C 6.423285 3.627202 2.350919 2.645233 3.575231 28 C 7.601750 4.083195 1.345367 4.031755 4.576955 29 C 7.845739 3.620655 2.355085 4.944347 5.053970 30 C 6.922782 2.347202 3.613452 4.795264 4.638903 31 C 5.590272 1.356292 4.072519 3.683151 3.632083 32 H 7.976578 6.891721 6.553166 4.702677 3.121996 33 H 6.739779 3.371370 4.819655 4.225067 2.134065 34 H 4.087426 4.771101 5.746019 0.978027 3.216562 35 H 2.857148 2.263695 6.242578 3.360547 4.109057 36 H 2.451841 7.209391 10.602738 6.007190 6.785064 37 H 4.427603 8.672851 11.300127 6.506821 7.189722 38 H 6.778051 10.747019 12.589028 7.901589 8.687739 39 H 7.115993 9.694337 9.672098 5.731752 7.401133 40 H 4.910694 7.321540 7.925005 3.572284 5.577110 41 H 6.562663 4.515304 2.593638 2.245985 3.690966 42 H 8.884602 4.509108 2.598153 5.988993 6.016795 43 H 7.363403 2.559503 4.513597 5.765325 5.376949 44 H 4.115187 2.312177 6.119316 3.364116 2.073145 45 H 3.468142 3.841201 6.736677 2.722465 2.044614 46 H 4.222885 4.648063 5.540240 2.598879 5.137935 47 H 3.519430 4.381920 6.627864 3.930629 5.937804 48 H 4.645572 3.478847 4.927499 3.332815 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410609 6.373309 0.000000 9 N 9.058867 11.125094 7.617775 0.000000 10 C 1.321489 1.358154 5.688564 9.811622 0.000000 11 C 2.203812 1.321254 5.611503 11.217203 2.085850 12 C 2.428251 3.594440 3.341834 9.957992 3.464661 13 C 3.270824 4.338997 2.937752 9.936379 4.233197 14 C 4.595768 5.837899 2.467770 10.021156 5.687488 15 C 5.701954 6.829582 3.157892 10.329820 6.703240 16 C 4.697463 6.389786 1.303871 8.880536 5.954999 17 C 5.975140 7.989170 2.304894 7.760508 7.295631 18 C 5.184260 7.302426 1.376094 6.856755 6.486254 19 C 8.127939 10.255549 6.472095 1.163149 8.968441 20 C 5.548373 7.778862 2.454813 5.389980 6.765611 21 C 6.433646 8.692788 3.724320 4.831485 7.614280 22 C 7.146350 9.399269 4.867693 3.508779 8.213966 23 C 7.079865 9.276787 5.075495 2.592391 8.043662 24 C 6.282586 8.422663 4.238718 3.510133 7.240117 25 C 5.466440 7.634749 2.858022 4.833093 6.560754 26 C 3.970493 4.236544 4.396729 11.259698 4.553507 27 C 4.302765 4.256875 5.161149 11.412802 4.605545 28 C 5.370670 4.787583 6.516199 12.722899 5.422579 29 C 6.071553 5.271245 7.188678 13.818821 6.119140 30 C 5.841252 5.250474 6.664540 13.701315 6.079320 31 C 4.860607 4.753984 5.332190 12.487252 5.347606 32 H 2.100277 2.150285 6.310773 9.501690 1.081547 33 H 3.231305 2.149673 6.097994 12.163885 3.146042 34 H 3.220329 4.959827 1.883495 8.088091 4.327501 35 H 5.083678 6.091980 3.317924 10.926097 6.120787 36 H 6.837863 8.880991 3.348658 7.721344 8.147747 37 H 6.795268 9.018941 4.065629 5.637396 8.007550 38 H 7.966421 10.206142 5.828419 3.488495 9.005277 39 H 6.557215 8.569790 4.881155 3.491466 7.384848 40 H 5.086844 7.130896 2.510429 5.649563 6.148172 41 H 4.084792 4.315098 4.907272 10.598843 4.391789 42 H 7.009756 5.978401 8.265158 14.817335 6.928600 43 H 6.645940 5.945752 7.426260 14.618493 6.865313 44 H 3.260382 3.971240 4.055450 10.893030 4.124816 45 H 2.520149 4.199225 2.741638 9.135513 3.756947 46 H 5.585006 6.840551 2.961160 9.583739 6.565426 47 H 6.613385 7.834637 3.474057 10.542420 7.680085 48 H 6.031500 6.810631 4.159034 11.274106 6.881871 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320394 1.554312 0.000000 14 C 4.742739 2.545800 1.563026 0.000000 15 C 5.808925 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952650 2.505943 1.501793 2.481197 17 C 7.158675 4.731529 4.782198 3.914760 4.692831 18 C 6.609503 4.329705 4.227933 3.662466 4.346791 19 C 10.259288 8.881898 8.854027 8.890797 9.230513 20 C 7.305619 5.296646 5.227195 4.916819 5.465519 21 C 8.280717 6.320757 6.463689 6.130277 6.765417 22 C 9.149080 7.396806 7.524692 7.324624 7.873634 23 C 9.148658 7.595585 7.557667 7.515910 7.905031 24 C 8.275191 6.769610 6.534976 6.570469 6.833024 25 C 7.311192 5.579222 5.285927 5.210498 5.525381 26 C 3.187472 2.502563 1.520227 2.534742 3.002291 27 C 3.547428 3.557406 2.528984 3.631937 3.689070 28 C 4.179707 4.690370 3.804122 4.784719 4.699745 29 C 4.498684 5.047435 4.346545 5.135819 5.140755 30 C 4.214225 4.366171 3.844328 4.425911 4.669248 31 C 3.565265 3.092214 2.557168 3.118703 3.627271 32 H 3.130226 4.451598 5.157933 6.591204 7.548030 33 H 1.080685 2.849641 3.519106 4.804048 5.818795 34 H 4.338166 2.656876 1.921418 2.480039 3.058318 35 H 4.872051 2.747355 2.170375 1.093202 2.158650 36 H 8.077981 5.685138 5.841087 4.953382 5.698559 37 H 8.523002 6.465667 6.754574 6.299408 7.053919 38 H 9.981573 8.251884 8.484867 8.258931 8.859731 39 H 8.529298 7.239197 6.882644 7.046277 7.166841 40 H 6.775727 5.112773 4.579386 4.582281 4.737623 41 H 3.843114 3.799805 2.721870 3.875345 3.838886 42 H 5.323031 6.092466 5.430840 6.189783 6.112504 43 H 4.883202 5.049011 4.694394 5.099567 5.382864 44 H 2.734015 1.090654 2.193163 2.815843 4.229581 45 H 3.311113 1.091195 2.181941 2.750387 4.185518 46 H 5.977914 4.208722 2.770424 2.165803 1.092317 47 H 6.773442 4.712939 3.507813 2.173008 1.093032 48 H 5.769022 4.234073 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727062 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226833 0.000000 21 C 4.717118 3.032589 2.500855 3.717117 1.402984 22 C 5.972000 4.410514 3.771908 2.451353 2.424025 23 C 6.314768 5.206153 4.264379 1.429242 2.797591 24 C 5.531706 4.942662 3.759902 2.451801 2.424432 25 C 4.147984 3.760268 2.481772 3.717977 1.402733 26 C 3.850562 6.217657 5.717388 10.207846 6.707903 27 C 4.869644 7.216410 6.519830 10.428452 7.313934 28 C 6.130061 8.517351 7.879109 11.761417 8.698707 29 C 6.577016 8.976598 8.525819 12.817245 9.498399 30 C 5.864121 8.199848 7.934002 12.646730 9.046244 31 C 4.513044 6.827975 6.574230 11.410093 7.713691 32 H 6.742776 7.899969 7.000926 8.754312 7.067379 33 H 5.678768 7.567967 7.152588 11.175922 7.999189 34 H 2.422471 4.141956 3.118423 7.025000 3.714023 35 H 2.120894 4.271362 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611428 2.941769 37 H 4.824623 2.747230 2.727793 4.584770 2.162842 38 H 6.863011 5.078578 4.648774 2.672091 3.409156 39 H 6.174810 5.882322 4.631282 2.673368 3.409566 40 H 3.765440 4.026243 2.680697 4.594367 2.152491 41 H 4.890553 7.113835 6.241524 9.657879 6.846731 42 H 7.644972 10.048182 9.605934 13.832885 10.571234 43 H 6.508795 8.762136 8.637902 13.545658 9.826045 44 H 3.364415 5.084695 4.956145 9.801096 6.064952 45 H 2.554753 3.868053 3.482124 8.045062 4.412434 46 H 2.756353 4.800016 4.171417 8.521429 5.053221 47 H 2.703745 4.533884 4.422264 9.434107 5.598107 48 H 3.435149 5.727503 5.398277 10.192266 6.504681 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970276 9.002755 8.953859 7.854212 6.653574 27 C 8.631987 9.526718 9.276601 8.065677 6.996267 28 C 10.018303 10.911267 10.636139 9.404681 8.362106 29 C 10.782698 11.776764 11.628588 10.451162 9.325301 30 C 10.267734 11.364915 11.380585 10.295861 9.077223 31 C 8.911606 10.035222 10.113273 9.079612 7.826253 32 H 7.823576 8.251858 7.974908 7.226847 6.743026 33 H 9.005289 9.959622 10.014560 9.120639 8.074616 34 H 5.036455 5.925851 5.772513 4.664951 3.476260 35 H 6.797588 8.063928 8.384218 7.524792 6.151424 36 H 2.939947 4.261297 5.278581 5.289414 4.289707 37 H 1.085519 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396302 2.145390 1.084699 41 H 8.180978 8.959424 8.577515 7.315483 6.349713 42 H 11.861405 12.843095 12.665593 11.468464 10.366042 43 H 11.001897 12.151939 12.250624 11.211174 9.959035 44 H 7.010667 8.165515 8.485957 7.726732 6.498257 45 H 5.331525 6.429992 6.739188 6.040866 4.859209 46 H 6.417609 7.396504 7.258862 6.092140 4.864823 47 H 6.812377 7.961394 8.093391 7.110775 5.799152 48 H 7.819729 8.912248 8.891421 7.766888 6.490531 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387585 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397507 1.386423 32 H 5.522127 5.430803 6.214743 7.003746 7.075322 33 H 3.018888 3.481496 3.849903 3.845882 3.420910 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760582 4.046863 5.008003 5.060570 4.100379 36 H 7.271951 8.291981 9.588568 10.018198 9.197055 37 H 8.273289 9.076861 10.449969 11.100053 10.460178 38 H 9.978337 10.545649 11.931069 12.767713 12.311554 39 H 8.080965 8.106265 9.389767 10.528966 10.516357 40 H 5.844049 6.074318 7.418265 8.428319 8.269165 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734429 3.970803 4.900145 4.951899 4.023862 45 H 3.453019 4.466093 5.684568 6.107406 5.411575 46 H 3.330374 3.686397 4.788419 5.494081 5.260581 47 H 4.010214 4.749813 5.681549 6.005097 5.436757 48 H 2.665495 3.207382 3.968303 4.286384 3.889944 31 32 33 34 35 31 C 0.000000 32 H 6.384330 0.000000 33 H 2.973345 4.161867 0.000000 34 H 4.429092 4.954903 4.911298 0.000000 35 H 2.820578 7.100367 4.726624 3.485012 0.000000 36 H 7.826841 8.702822 8.494217 5.181386 5.218363 37 H 9.080498 8.285169 9.183430 5.565445 6.814454 38 H 10.967244 8.999764 10.797623 6.948159 8.936913 39 H 9.378595 7.280219 9.397901 4.963849 8.061425 40 H 7.076232 6.398932 7.495819 2.707322 5.603921 41 H 3.371094 5.068201 4.058563 3.174319 4.530460 42 H 3.392060 7.764059 4.608188 6.933762 6.070012 43 H 2.137565 7.881448 3.954696 6.553470 4.571052 44 H 2.792003 5.162235 2.694257 3.639105 2.571647 45 H 4.094195 4.606674 3.797312 2.549806 3.052564 46 H 4.261725 7.299517 6.146584 2.623863 3.063630 47 H 4.435727 8.523277 6.748370 3.873247 2.518947 48 H 3.082646 7.767287 5.619022 3.724054 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325081 0.000000 38 H 4.727488 2.463476 0.000000 39 H 6.303330 4.963164 4.306347 0.000000 40 H 4.756265 4.301420 4.962364 2.478614 0.000000 41 H 8.189050 8.737252 9.999379 7.254141 5.385787 42 H 11.086353 12.184594 13.838460 11.504207 9.449524 43 H 9.710702 11.110938 13.067744 11.483627 9.191300 44 H 5.971097 7.013242 8.966952 8.252816 6.073527 45 H 4.767274 5.424430 7.242477 6.626172 4.571394 46 H 5.816229 6.863616 8.427884 6.311764 3.970373 47 H 5.433821 7.013303 8.901890 7.516262 5.117672 48 H 6.732672 8.112854 9.909474 8.021044 5.636738 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458528 5.948249 4.503274 0.000000 45 H 4.540855 7.162935 6.064425 1.773672 0.000000 46 H 3.524524 6.458477 6.095843 4.759808 4.397127 47 H 4.917685 6.928882 6.018016 4.917787 4.842362 48 H 3.562230 5.191753 4.590861 4.422786 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369659716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825750308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000041 -0.000015 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3453 125. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000003265 -0.000002129 2 9 -0.000000367 -0.000001530 -0.000001058 3 9 0.000002444 0.000003045 0.000001347 4 8 0.000000655 0.000000923 -0.000000000 5 7 -0.000002204 0.000001358 0.000000742 6 7 -0.000002039 0.000001356 0.000001730 7 7 -0.000003243 0.000002704 0.000002521 8 7 0.000000218 -0.000000909 -0.000000725 9 7 -0.000000139 0.000001791 0.000001018 10 6 -0.000002709 0.000002043 0.000002162 11 6 -0.000002308 0.000000908 0.000001348 12 6 -0.000001772 -0.000000897 0.000000081 13 6 0.000000380 0.000000189 -0.000000192 14 6 0.000000753 -0.000001623 -0.000000840 15 6 0.000002572 -0.000000872 -0.000001111 16 6 0.000000496 -0.000001616 -0.000001385 17 6 -0.000000625 -0.000002709 -0.000001845 18 6 0.000000075 -0.000001656 -0.000000985 19 6 0.000000130 0.000000985 0.000000878 20 6 0.000000034 -0.000000945 -0.000000371 21 6 -0.000000837 -0.000001304 -0.000000928 22 6 -0.000000464 -0.000000839 -0.000000375 23 6 -0.000000379 0.000000640 0.000000307 24 6 0.000000712 0.000000931 0.000000486 25 6 0.000000721 0.000000207 0.000000104 26 6 0.000000574 0.000000319 0.000000201 27 6 0.000001483 0.000001528 0.000000539 28 6 0.000001348 0.000001918 0.000001246 29 6 0.000001403 0.000001219 0.000000360 30 6 0.000000701 -0.000000003 -0.000000211 31 6 -0.000000011 -0.000000302 -0.000000076 32 1 -0.000003139 0.000003210 0.000002827 33 1 -0.000002317 0.000000826 0.000001202 34 1 0.000000455 0.000000416 0.000000438 35 1 0.000000370 -0.000001962 -0.000001416 36 1 -0.000000709 -0.000003540 -0.000002075 37 1 -0.000001492 -0.000002195 -0.000001119 38 1 -0.000001423 -0.000001056 -0.000000375 39 1 0.000001323 0.000001802 0.000000915 40 1 0.000001319 0.000000624 0.000000047 41 1 0.000001567 0.000002107 0.000000985 42 1 0.000001520 0.000001548 0.000000692 43 1 0.000000251 -0.000000576 -0.000000473 44 1 -0.000001896 -0.000000963 -0.000000353 45 1 -0.000001777 -0.000000634 0.000000108 46 1 0.000002824 -0.000000358 -0.000000959 47 1 0.000002853 -0.000001984 -0.000002013 48 1 0.000002790 -0.000000855 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000104 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 55 DE= -2.55D-11 DEPred=-3.26D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00314 0.00355 0.00455 0.00834 Eigenvalues --- 0.00887 0.01045 0.01431 0.01558 0.01649 Eigenvalues --- 0.01807 0.01905 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02239 0.02243 0.02263 0.02286 0.02429 Eigenvalues --- 0.02486 0.02538 0.02996 0.03344 0.04521 Eigenvalues --- 0.04814 0.04845 0.05167 0.05509 0.05543 Eigenvalues --- 0.05643 0.05982 0.06304 0.06659 0.06857 Eigenvalues --- 0.07603 0.08429 0.08459 0.09451 0.12489 Eigenvalues --- 0.14910 0.15649 0.15725 0.15896 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16026 0.16043 0.16154 0.16773 0.18466 Eigenvalues --- 0.19328 0.19437 0.20896 0.22051 0.22131 Eigenvalues --- 0.22644 0.22967 0.23386 0.23640 0.23936 Eigenvalues --- 0.24317 0.24674 0.24870 0.24984 0.25032 Eigenvalues --- 0.25097 0.25349 0.25844 0.25932 0.27001 Eigenvalues --- 0.28263 0.29262 0.30196 0.30393 0.30796 Eigenvalues --- 0.31417 0.33295 0.34431 0.34472 0.34534 Eigenvalues --- 0.34669 0.34756 0.34914 0.34981 0.35305 Eigenvalues --- 0.35360 0.35387 0.35417 0.35430 0.35491 Eigenvalues --- 0.35755 0.35929 0.36031 0.36495 0.36954 Eigenvalues --- 0.40442 0.41220 0.41971 0.42048 0.42305 Eigenvalues --- 0.43001 0.43782 0.45373 0.45802 0.46316 Eigenvalues --- 0.46447 0.46902 0.47003 0.47161 0.47377 Eigenvalues --- 0.47819 0.47870 0.49071 0.50804 0.52234 Eigenvalues --- 0.52572 0.53857 0.54256 0.55799 0.59352 Eigenvalues --- 0.64135 0.67536 1.26917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.85074664D-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= 2.46092282D-03 Quartic linear search produced a step of -0.28949. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R31 2.77201 0.00000 -0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 0.00000 2.11031 A5 2.25299 -0.00000 -0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 -0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90454 -0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A18 1.93401 -0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 -0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 -0.00000 -0.00000 -0.00000 1.90180 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 0.00000 1.93911 A28 1.91435 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89390 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 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0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A60 2.08891 -0.00000 -0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 -0.00000 0.00000 -0.00000 2.08208 A65 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09409 A66 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 -0.00000 0.00000 0.00000 2.04598 A69 2.09395 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 -0.00000 -0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 -0.00000 -0.00000 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-0.00000 3.13799 D100 0.00467 0.00000 -0.00000 0.00000 0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D104 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 -0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 -0.00000 0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 -0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 -0.00000 0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 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 0.000012 0.000004 NO Predicted change in Energy=-2.274780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980031 6.701041 2 9 0 -2.023375 10.794036 2.825019 3 9 0 2.453615 9.489733 0.045713 4 8 0 1.048724 8.394753 4.496548 5 7 0 1.085638 11.151001 5.101077 6 7 0 2.099156 10.864251 5.943980 7 7 0 2.720137 12.465398 4.470029 8 7 0 -0.528354 7.361669 6.474601 9 7 0 3.815269 4.274222 11.918047 10 6 0 3.051934 11.679412 5.526777 11 6 0 1.474385 12.097728 4.227885 12 6 0 -0.145476 10.401979 5.141272 13 6 0 -0.085830 9.166867 4.199558 14 6 0 -1.387697 8.318535 4.368461 15 6 0 -1.373751 7.096064 3.443589 16 6 0 -1.518343 7.871267 5.796139 17 6 0 -2.201465 7.295581 8.058542 18 6 0 -0.887477 7.036881 7.762692 19 6 0 3.017590 4.745715 11.214969 20 6 0 0.113074 6.454869 8.663755 21 6 0 -0.089207 6.422494 10.051702 22 6 0 0.858079 5.859991 10.892428 23 6 0 2.036354 5.324106 10.351618 24 6 0 2.254333 5.359051 8.967173 25 6 0 1.297634 5.920801 8.135313 26 6 0 0.057070 9.646512 2.764076 27 6 0 1.197631 9.329738 2.026551 28 6 0 1.341924 9.809621 0.732611 29 6 0 0.382592 10.608159 0.125775 30 6 0 -0.760676 10.930801 0.851129 31 6 0 -0.902511 10.449406 2.143534 32 1 0 4.019784 11.711718 6.008406 33 1 0 0.825670 12.483165 3.454265 34 1 0 0.860964 7.951816 5.348071 35 1 0 -2.244084 8.951533 4.121471 36 1 0 -2.739459 7.102563 8.976079 37 1 0 -0.985722 6.856995 10.482773 38 1 0 0.698339 5.840137 11.965559 39 1 0 3.167687 4.944154 8.553205 40 1 0 1.457911 5.943543 7.062762 41 1 0 1.969161 8.714687 2.472967 42 1 0 0.530382 10.966637 -0.887202 43 1 0 -1.543319 11.551553 0.427777 44 1 0 -0.972216 11.058499 4.867394 45 1 0 -0.283427 10.075677 6.173359 46 1 0 -0.493040 6.482801 3.647091 47 1 0 -2.268702 6.487763 3.597704 48 1 0 -1.344326 7.409104 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887540 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410564 3.869603 5.494350 2.822007 0.000000 6 N 5.903546 5.169924 6.066672 3.049080 1.349048 7 N 7.600621 5.291541 5.338557 4.400509 2.190307 8 N 2.553942 5.228354 7.399420 2.732606 4.341726 9 N 9.345732 12.620653 13.038711 8.928112 10.060420 10 C 7.186173 5.817401 5.932516 3.982864 2.080086 11 C 6.561686 3.987728 5.025046 3.737030 1.345318 12 C 4.052635 3.007531 5.792425 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900300 2.440976 3.831054 15 C 3.744848 3.805211 5.650128 2.943416 5.023781 16 C 1.736077 4.198236 7.173792 2.924519 4.245055 17 C 1.715362 6.297671 9.523104 4.945676 5.866507 18 C 2.542094 6.307700 8.759632 4.032417 5.282363 19 C 8.185283 11.505858 12.148089 7.894877 9.063101 20 C 3.980493 7.581795 9.431818 4.690864 5.974296 21 C 4.701270 8.664660 10.770039 6.003702 6.946059 22 C 6.075833 9.885882 11.548680 6.882489 7.847695 23 C 6.760519 10.151415 11.123769 6.684768 7.900933 24 C 6.290488 9.250076 9.833347 5.536738 7.061107 25 C 4.973161 7.935788 8.917130 4.407154 6.050332 26 C 5.253353 2.376715 3.627328 2.356213 2.963615 27 C 6.423285 3.627202 2.350918 2.645232 3.575227 28 C 7.601751 4.083195 1.345368 4.031754 4.576950 29 C 7.845741 3.620655 2.355084 4.944346 5.053967 30 C 6.922782 2.347202 3.613452 4.795263 4.638903 31 C 5.590271 1.356292 4.072519 3.683150 3.632084 32 H 7.976566 6.891725 6.553154 4.702677 3.121997 33 H 6.739767 3.371374 4.819654 4.225070 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216562 35 H 2.857146 2.263695 6.242583 3.360546 4.109055 36 H 2.451842 7.209388 10.602737 6.007186 6.785047 37 H 4.427604 8.672843 11.300115 6.506809 7.189693 38 H 6.778051 10.747014 12.589015 7.901580 8.687715 39 H 7.115992 9.694346 9.672105 5.731763 7.401153 40 H 4.910692 7.321550 7.925016 3.572299 5.577133 41 H 6.562663 4.515304 2.593638 2.245983 3.690962 42 H 8.884604 4.509108 2.598153 5.988992 6.016792 43 H 7.363404 2.559503 4.513597 5.765325 5.376950 44 H 4.115177 2.312179 6.119310 3.364116 2.073145 45 H 3.468126 3.841203 6.736674 2.722468 2.044615 46 H 4.222892 4.648061 5.540247 2.598879 5.137936 47 H 3.519438 4.381919 6.627876 3.930629 5.937804 48 H 4.645575 3.478844 4.927514 3.332817 5.217310 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410607 6.373308 0.000000 9 N 9.058862 11.125091 7.617774 0.000000 10 C 1.321489 1.358154 5.688562 9.811617 0.000000 11 C 2.203812 1.321254 5.611502 11.217200 2.085850 12 C 2.428252 3.594440 3.341833 9.957991 3.464662 13 C 3.270823 4.338999 2.937752 9.936378 4.233197 14 C 4.595767 5.837901 2.467770 10.021156 5.687487 15 C 5.701953 6.829585 3.157891 10.329819 6.703241 16 C 4.697458 6.389783 1.303871 8.880535 5.954995 17 C 5.975124 7.989154 2.304894 7.760507 7.295615 18 C 5.184250 7.302417 1.376094 6.856754 6.486244 19 C 8.127935 10.255545 6.472095 1.163149 8.968437 20 C 5.548364 7.778854 2.454813 5.389980 6.765602 21 C 6.433624 8.692766 3.724319 4.831485 7.614256 22 C 7.146330 9.399249 4.867692 3.508779 8.213944 23 C 7.079860 9.276782 5.075495 2.592391 8.043656 24 C 6.282595 8.422675 4.238719 3.510133 7.240128 25 C 5.466450 7.634761 2.858023 4.833093 6.560764 26 C 3.970491 4.236546 4.396730 11.259696 4.553506 27 C 4.302758 4.256874 5.161150 11.412798 4.605539 28 C 5.370662 4.787579 6.516200 12.722895 5.422571 29 C 6.071548 5.271242 7.188680 13.818817 6.119134 30 C 5.841250 5.250474 6.664542 13.701313 6.079317 31 C 4.860607 4.753986 5.332191 12.487252 5.347606 32 H 2.100277 2.150284 6.310771 9.501685 1.081547 33 H 3.231305 2.149673 6.097994 12.163882 3.146042 34 H 3.220327 4.959829 1.883494 8.088090 4.327501 35 H 5.083676 6.091980 3.317924 10.926096 6.120786 36 H 6.837844 8.880972 3.348658 7.721343 8.147727 37 H 6.795235 9.018906 4.065627 5.637397 8.007513 38 H 7.966393 10.206112 5.828418 3.488495 9.005246 39 H 6.557237 8.569816 4.881157 3.491465 7.384874 40 H 5.086869 7.130923 2.510431 5.649563 6.148199 41 H 4.084784 4.315096 4.907272 10.598839 4.391782 42 H 7.009750 5.978397 8.265160 14.817331 6.928593 43 H 6.645939 5.945752 7.426262 14.618492 6.865312 44 H 3.260383 3.971238 4.055451 10.893031 4.124815 45 H 2.520152 4.199225 2.741638 9.135514 3.756949 46 H 5.585005 6.840555 2.961160 9.583739 6.565426 47 H 6.613384 7.834640 3.474055 10.542418 7.680086 48 H 6.031501 6.810637 4.159034 11.274106 6.881874 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320395 1.554311 0.000000 14 C 4.742739 2.545798 1.563027 0.000000 15 C 5.808928 3.914059 2.553126 1.532977 0.000000 16 C 5.410991 2.952647 2.505942 1.501793 2.481197 17 C 7.158660 4.731518 4.782194 3.914760 4.692836 18 C 6.609495 4.329699 4.227931 3.662466 4.346794 19 C 10.259285 8.881897 8.854026 8.890796 9.230512 20 C 7.305612 5.296642 5.227193 4.916819 5.465520 21 C 8.280698 6.320743 6.463682 6.130275 6.765420 22 C 9.149062 7.396795 7.524686 7.324622 7.873636 23 C 9.148654 7.595583 7.557666 7.515909 7.905031 24 C 8.275200 6.769618 6.534981 6.570470 6.833022 25 C 7.311201 5.579230 5.285932 5.210499 5.525379 26 C 3.187473 2.502562 1.520227 2.534744 3.002294 27 C 3.547426 3.557404 2.528983 3.631940 3.689078 28 C 4.179703 4.690366 3.804121 4.784723 4.699754 29 C 4.498682 5.047432 4.346545 5.135824 5.140762 30 C 4.214225 4.366171 3.844328 4.425914 4.669252 31 C 3.565266 3.092214 2.557169 3.118705 3.627273 32 H 3.130226 4.451599 5.157932 6.591203 7.548031 33 H 1.080685 2.849640 3.519109 4.804049 5.818799 34 H 4.338167 2.656875 1.921418 2.480038 3.058318 35 H 4.872051 2.747352 2.170375 1.093202 2.158650 36 H 8.077964 5.685124 5.841083 4.953382 5.698565 37 H 8.522971 6.465645 6.754562 6.299404 7.053923 38 H 9.981548 8.251868 8.484858 8.258928 8.859734 39 H 8.529319 7.239212 6.882653 7.046279 7.166837 40 H 6.775750 5.112790 4.579398 4.582284 4.737618 41 H 3.843111 3.799802 2.721869 3.875348 3.838894 42 H 5.323028 6.092464 5.430839 6.189787 6.112512 43 H 4.883202 5.049012 4.694394 5.099570 5.382867 44 H 2.734013 1.090655 2.193162 2.815842 4.229580 45 H 3.311112 1.091196 2.181942 2.750385 4.185516 46 H 5.977917 4.208721 2.770424 2.165803 1.092317 47 H 6.773444 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234073 2.814950 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717117 3.032590 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264379 1.429242 2.797591 24 C 5.531706 4.942661 3.759901 2.451801 2.424432 25 C 4.147985 3.760267 2.481771 3.717977 1.402733 26 C 3.850563 6.217654 5.717386 10.207844 6.707901 27 C 4.869645 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698705 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864123 8.199847 7.934002 12.646729 9.046244 31 C 4.513045 6.827973 6.574229 11.410093 7.713691 32 H 6.742773 7.899953 7.000916 8.754307 7.067370 33 H 5.678765 7.567954 7.152581 11.175919 7.999183 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271360 4.331831 9.782220 5.694020 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824621 2.747232 2.727793 4.584770 2.162842 38 H 6.863010 5.078579 4.648774 2.672091 3.409156 39 H 6.174810 5.882320 4.631282 2.673367 3.409566 40 H 3.765441 4.026241 2.680696 4.594367 2.152491 41 H 4.890554 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048182 9.605934 13.832881 10.571233 43 H 6.508797 8.762136 8.637903 13.545657 9.826045 44 H 3.364413 5.084686 4.956142 9.801097 6.064950 45 H 2.554748 3.868038 3.482116 8.045063 4.412430 46 H 2.756355 4.800024 4.171422 8.521430 5.053224 47 H 2.703746 4.533891 4.422266 9.434105 5.598108 48 H 3.435149 5.727507 5.398280 10.192266 6.504683 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970269 9.002748 8.953857 7.854216 6.653579 27 C 8.631979 9.526710 9.276598 8.065681 6.996272 28 C 10.018295 10.911259 10.636135 9.404684 8.362110 29 C 10.782691 11.776757 11.628586 10.451166 9.325306 30 C 10.267728 11.364910 11.380584 10.295865 9.077228 31 C 8.911600 10.035216 10.113272 9.079616 7.826258 32 H 7.823551 8.251834 7.974902 7.226860 6.743038 33 H 9.005271 9.959606 10.014557 9.120648 8.074625 34 H 5.036447 5.925845 5.772511 4.664955 3.476265 35 H 6.797586 8.063926 8.384218 7.524793 6.151425 36 H 2.939948 4.261298 5.278580 5.289411 4.289704 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180969 8.959415 8.577511 7.315486 6.349717 42 H 11.861398 12.843088 12.665590 11.468467 10.366046 43 H 11.001892 12.151935 12.250623 11.211179 9.959040 44 H 7.010656 8.165507 8.485957 7.726740 6.498266 45 H 5.331511 6.429981 6.739188 6.040876 4.859219 46 H 6.417614 7.396508 7.258863 6.092138 4.864822 47 H 6.812383 7.961398 8.093390 7.110769 5.799146 48 H 7.819731 8.912250 8.891421 7.766887 6.490531 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522125 5.430797 6.214734 7.003739 7.075319 33 H 3.018892 3.481497 3.849903 3.845883 3.420912 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100383 36 H 7.271948 8.291979 9.588567 10.018197 9.197054 37 H 8.273277 9.076848 10.449957 11.100042 10.460168 38 H 9.978327 10.545638 11.931057 12.767702 12.311545 39 H 8.080973 8.106274 9.389775 10.528974 10.516366 40 H 5.844060 6.074329 7.418276 8.428330 8.269175 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734426 3.970798 4.900140 4.951895 4.023859 45 H 3.453018 4.466091 5.684566 6.107405 5.411574 46 H 3.330376 3.686402 4.788425 5.494085 5.260583 47 H 4.010218 4.749821 5.681560 6.005107 5.436764 48 H 2.665500 3.207393 3.968315 4.286394 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384330 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954902 4.911300 0.000000 35 H 2.820581 7.100366 4.726624 3.485011 0.000000 36 H 7.826839 8.702802 8.494201 5.181382 5.218362 37 H 9.080488 8.285131 9.183401 5.565434 6.814450 38 H 10.967236 8.999730 10.797600 6.948150 8.936910 39 H 9.378603 7.280247 9.397921 4.963858 8.061428 40 H 7.076242 6.398961 7.495841 2.707337 5.603924 41 H 3.371094 5.068193 4.058564 3.174318 4.530463 42 H 3.392060 7.764051 4.608187 6.933762 6.070017 43 H 2.137565 7.881446 3.954699 6.553470 4.571056 44 H 2.792001 5.162235 2.694253 3.639104 2.571645 45 H 4.094195 4.606676 3.797310 2.549808 3.052560 46 H 4.261726 7.299518 6.146588 2.623864 3.063630 47 H 4.435730 8.523277 6.748374 3.873247 2.518949 48 H 3.082648 7.767290 5.619029 3.724055 2.482656 36 37 38 39 40 36 H 0.000000 37 H 2.325086 0.000000 38 H 4.727490 2.463477 0.000000 39 H 6.303326 4.963164 4.306347 0.000000 40 H 4.756261 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737239 9.999367 7.254149 5.385799 42 H 11.086354 12.184583 13.838449 11.504215 9.449535 43 H 9.710702 11.110929 13.067736 11.483635 9.191310 44 H 5.971086 7.013224 8.966940 8.252831 6.073544 45 H 4.767257 5.424406 7.242461 6.626189 4.571414 46 H 5.816238 6.863622 8.427889 6.311760 3.970368 47 H 5.433830 7.013313 8.901896 7.516252 5.117660 48 H 6.732678 8.112857 9.909476 8.021043 5.636736 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948245 4.503272 0.000000 45 H 4.540853 7.162934 6.064425 1.773673 0.000000 46 H 3.524530 6.458481 6.095844 4.759807 4.397127 47 H 4.917693 6.928893 6.018022 4.917787 4.842360 48 H 3.562242 5.191763 4.590864 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373366446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829456958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2837 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1476. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003170 -0.000002037 2 9 -0.000000420 -0.000001522 -0.000000921 3 9 0.000002348 0.000003045 0.000001429 4 8 0.000000634 0.000000843 0.000000329 5 7 -0.000002029 0.000000550 0.000001041 6 7 -0.000002436 0.000001505 0.000001431 7 7 -0.000002729 0.000002352 0.000002324 8 7 0.000000486 -0.000000949 -0.000000706 9 7 -0.000000053 0.000001713 0.000001101 10 6 -0.000002856 0.000002402 0.000002222 11 6 -0.000002572 0.000001330 0.000001587 12 6 -0.000001510 -0.000000322 0.000000168 13 6 0.000000277 -0.000000052 -0.000000076 14 6 0.000000758 -0.000001362 -0.000001078 15 6 0.000002499 -0.000000981 -0.000001275 16 6 0.000000393 -0.000001711 -0.000001185 17 6 -0.000000589 -0.000002875 -0.000001796 18 6 0.000000003 -0.000001507 -0.000001157 19 6 -0.000000038 0.000001134 0.000000734 20 6 -0.000000044 -0.000000944 -0.000000503 21 6 -0.000000821 -0.000001241 -0.000000667 22 6 -0.000000777 -0.000000766 -0.000000287 23 6 -0.000000046 0.000000457 0.000000339 24 6 0.000000768 0.000000961 0.000000467 25 6 0.000000744 0.000000126 -0.000000057 26 6 0.000000527 0.000000309 0.000000079 27 6 0.000001348 0.000001532 0.000000691 28 6 0.000001645 0.000001899 0.000000919 29 6 0.000001264 0.000001232 0.000000448 30 6 0.000000582 0.000000029 -0.000000097 31 6 0.000000188 -0.000000404 -0.000000302 32 1 -0.000003155 0.000003157 0.000002839 33 1 -0.000002368 0.000000879 0.000001078 34 1 0.000000554 0.000000454 0.000000220 35 1 0.000000361 -0.000002038 -0.000001449 36 1 -0.000000788 -0.000003527 -0.000002117 37 1 -0.000001461 -0.000002254 -0.000001140 38 1 -0.000001453 -0.000001081 -0.000000364 39 1 0.000001352 0.000001843 0.000000887 40 1 0.000001347 0.000000676 0.000000106 41 1 0.000001581 0.000002094 0.000000999 42 1 0.000001559 0.000001548 0.000000638 43 1 0.000000268 -0.000000579 -0.000000451 44 1 -0.000001935 -0.000001063 -0.000000243 45 1 -0.000001765 -0.000000622 -0.000000027 46 1 0.000002880 -0.000000358 -0.000000905 47 1 0.000002898 -0.000001906 -0.000001994 48 1 0.000002806 -0.000000833 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 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 56 DE= 2.96D-11 DEPred=-2.27D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00301 0.00328 0.00435 0.00840 Eigenvalues --- 0.00891 0.01048 0.01440 0.01552 0.01649 Eigenvalues --- 0.01807 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02238 0.02243 0.02261 0.02287 0.02431 Eigenvalues --- 0.02486 0.02538 0.02987 0.03347 0.04522 Eigenvalues --- 0.04808 0.04834 0.05165 0.05510 0.05543 Eigenvalues --- 0.05643 0.05981 0.06292 0.06661 0.06863 Eigenvalues --- 0.07663 0.08425 0.08456 0.09457 0.12515 Eigenvalues --- 0.15014 0.15690 0.15764 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16028 0.16046 0.16156 0.16831 0.18482 Eigenvalues --- 0.19321 0.19443 0.20838 0.22051 0.22186 Eigenvalues --- 0.22641 0.22969 0.23393 0.23639 0.23951 Eigenvalues --- 0.24343 0.24677 0.24866 0.24990 0.25033 Eigenvalues --- 0.25098 0.25350 0.25846 0.25936 0.27089 Eigenvalues --- 0.28285 0.29265 0.30202 0.30396 0.30791 Eigenvalues --- 0.31470 0.33297 0.34430 0.34471 0.34538 Eigenvalues --- 0.34665 0.34756 0.34915 0.34983 0.35305 Eigenvalues --- 0.35360 0.35388 0.35416 0.35431 0.35491 Eigenvalues --- 0.35756 0.35930 0.36041 0.36492 0.36954 Eigenvalues --- 0.40477 0.41219 0.42015 0.42078 0.42308 Eigenvalues --- 0.43030 0.43757 0.45373 0.45844 0.46314 Eigenvalues --- 0.46452 0.46888 0.47006 0.47166 0.47393 Eigenvalues --- 0.47814 0.47879 0.49093 0.50865 0.52368 Eigenvalues --- 0.52564 0.53848 0.54280 0.55829 0.59356 Eigenvalues --- 0.64198 0.67579 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.01519878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60486623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 -0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00765 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 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3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.218245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980033 6.701042 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453630 9.489749 0.045724 4 8 0 1.048727 8.394752 4.496551 5 7 0 1.085630 11.151008 5.101073 6 7 0 2.099160 10.864257 5.943962 7 7 0 2.720109 12.465428 4.470022 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815261 4.274205 11.918045 10 6 0 3.051926 11.679432 5.526757 11 6 0 1.474359 12.097749 4.227888 12 6 0 -0.145478 10.401977 5.141274 13 6 0 -0.085828 9.166865 4.199560 14 6 0 -1.387693 8.318529 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201463 7.295583 8.058543 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017583 4.745700 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089189 6.422529 10.051706 22 6 0 0.858095 5.860021 10.892432 23 6 0 2.036349 5.324095 10.351617 24 6 0 2.254309 5.359002 8.967168 25 6 0 1.297612 5.920756 8.135308 26 6 0 0.057074 9.646512 2.764079 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341935 9.809630 0.732619 29 6 0 0.382601 10.608164 0.125780 30 6 0 -0.760671 10.930800 0.851131 31 6 0 -0.902509 10.449402 2.143534 32 1 0 4.019782 11.711741 6.008376 33 1 0 0.825631 12.483189 3.454280 34 1 0 0.860966 7.951813 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739456 7.102564 8.976080 37 1 0 -0.985687 6.857064 10.482778 38 1 0 0.698370 5.840197 11.965565 39 1 0 3.167648 4.944073 8.553197 40 1 0 1.457875 5.943470 7.062755 41 1 0 1.969171 8.714697 2.472976 42 1 0 0.530393 10.966644 -0.887196 43 1 0 -1.543316 11.551548 0.427777 44 1 0 -0.972224 11.058491 4.867399 45 1 0 -0.283422 10.075675 6.173363 46 1 0 -0.493029 6.482796 3.647100 47 1 0 -2.268691 6.487756 3.597698 48 1 0 -1.344306 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625048 4.241269 4.794020 0.000000 5 N 5.410560 3.869598 5.494339 2.822012 0.000000 6 N 5.903552 5.169918 6.066641 3.049076 1.349048 7 N 7.600617 5.291529 5.338548 4.400525 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038709 8.928112 10.060438 10 C 7.186176 5.817391 5.932487 3.982870 2.080086 11 C 6.561677 3.987717 5.025051 3.737048 1.345318 12 C 4.052628 3.007533 5.792422 2.422962 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744853 3.805212 5.650133 2.943412 5.023780 16 C 1.736077 4.198235 7.173795 2.924519 4.245057 17 C 1.715362 6.297668 9.523105 4.945674 5.866508 18 C 2.542094 6.307699 8.759632 4.032416 5.282369 19 C 8.185282 11.505859 12.148088 7.894877 9.063118 20 C 3.980492 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664647 10.770025 6.003688 6.946041 22 C 6.075833 9.885872 11.548667 6.882477 7.847684 23 C 6.760518 10.151415 11.123768 6.684768 7.900949 24 C 6.290486 9.250087 9.833360 5.536752 7.061150 25 C 4.973158 7.935801 8.917144 4.407171 6.050377 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575219 28 C 7.601751 4.083195 1.345368 4.031753 4.576940 29 C 7.845740 3.620655 2.355084 4.944346 5.053956 30 C 6.922780 2.347202 3.613452 4.795263 4.638893 31 C 5.590268 1.356291 4.072519 3.683150 3.632077 32 H 7.976573 6.891714 6.553113 4.702679 3.121997 33 H 6.739751 3.371362 4.819680 4.225093 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216572 35 H 2.857147 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209387 10.602738 6.007185 6.785047 37 H 4.427606 8.672819 11.300090 6.506785 7.189650 38 H 6.778053 10.746998 12.588994 7.901561 8.687688 39 H 7.115989 9.694367 9.672130 5.731788 7.401216 40 H 4.910688 7.321573 7.925045 3.572336 5.577205 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884604 4.509107 2.598153 5.988992 6.016780 43 H 7.363401 2.559503 4.513597 5.765325 5.376940 44 H 4.115162 2.312183 6.119312 3.364116 2.073144 45 H 3.468125 3.841209 6.736670 2.722466 2.044615 46 H 4.222893 4.648064 5.540259 2.598876 5.137938 47 H 3.519449 4.381916 6.627880 3.930628 5.937805 48 H 4.645582 3.478846 4.927515 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373324 0.000000 9 N 9.058888 11.125130 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811657 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233195 14 C 4.595768 5.837904 2.467769 10.021153 5.687489 15 C 5.701948 6.829589 3.157887 10.329809 6.703239 16 C 4.697466 6.389789 1.303871 8.880534 5.955003 17 C 5.975136 7.989159 2.304894 7.760506 7.295627 18 C 5.184264 7.302430 1.376093 6.856753 6.486261 19 C 8.127960 10.255582 6.472094 1.163149 8.968475 20 C 5.548384 7.778875 2.454813 5.389979 6.765627 21 C 6.433614 8.692754 3.724315 4.831485 7.614249 22 C 7.146326 9.399246 4.867689 3.508779 8.213945 23 C 7.079885 9.276816 5.075494 2.592391 8.043691 24 C 6.282650 8.422742 4.238721 3.510132 7.240197 25 C 5.466506 7.634825 2.858026 4.833092 6.560831 26 C 3.970476 4.236542 4.396730 11.259696 4.553493 27 C 4.302734 4.256870 5.161151 11.412797 4.605519 28 C 5.370635 4.787568 6.516201 12.722894 5.422545 29 C 6.071524 5.271225 7.188680 13.818817 6.119107 30 C 5.841232 5.250456 6.664542 13.701313 6.079295 31 C 4.860594 4.753974 5.332191 12.487252 5.347591 32 H 2.100277 2.150284 6.310790 9.501735 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220333 4.959849 1.883494 8.088090 4.327514 35 H 5.083679 6.091979 3.317924 10.926096 6.120786 36 H 6.837857 8.880975 3.348658 7.721340 8.147740 37 H 6.795200 9.018864 4.065620 5.637398 8.007478 38 H 7.966373 10.206090 5.828413 3.488495 9.005228 39 H 6.557314 8.569912 4.881161 3.491465 7.384971 40 H 5.086953 7.131019 2.510438 5.649563 6.148296 41 H 4.084759 4.315100 4.907273 10.598837 4.391764 42 H 7.009724 5.978377 8.265160 14.817330 6.928564 43 H 6.645923 5.945731 7.426262 14.618493 6.865290 44 H 3.260385 3.971234 4.055447 10.893032 4.124816 45 H 2.520156 4.199225 2.741641 9.135515 3.756952 46 H 5.585000 6.840566 2.961152 9.583724 6.565428 47 H 6.613383 7.834643 3.474055 10.542411 7.680087 48 H 6.031489 6.810634 4.159029 11.274093 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158658 4.731513 4.782192 3.914760 4.692837 18 C 6.609501 4.329697 4.227929 3.662465 4.346791 19 C 10.259310 8.881901 8.854027 8.890794 9.230503 20 C 7.305625 5.296642 5.227193 4.916818 5.465515 21 C 8.280680 6.320721 6.463668 6.130270 6.765420 22 C 9.149053 7.396778 7.524675 7.324618 7.873633 23 C 9.148676 7.595586 7.557666 7.515907 7.905023 24 C 8.275253 6.769641 6.534994 6.570472 6.833009 25 C 7.311253 5.579256 5.285948 5.210502 5.525366 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784725 4.699758 29 C 4.498677 5.047431 4.346545 5.135825 5.140766 30 C 4.214216 4.366171 3.844328 4.425914 4.669255 31 C 3.565260 3.092214 2.557169 3.118705 3.627275 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519120 4.804052 5.818808 34 H 4.338185 2.656877 1.921419 2.480038 3.058312 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698568 37 H 8.522926 6.465603 6.754536 6.299395 7.053926 38 H 9.981521 8.251840 8.484840 8.258922 8.859734 39 H 8.529397 7.239250 6.882676 7.046283 7.166820 40 H 6.775832 5.112838 4.579429 4.582290 4.737599 41 H 3.843124 3.799798 2.721868 3.875351 3.838897 42 H 5.323021 6.092463 5.430840 6.189789 6.112517 43 H 4.883190 5.049012 4.694394 5.099570 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181943 2.750390 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032594 2.500855 3.717118 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451801 2.424431 25 C 4.147987 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428447 7.313932 28 C 6.130064 8.517351 7.879108 11.761412 8.698705 29 C 6.577019 8.976597 8.525819 12.817241 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410093 7.713690 32 H 6.742783 7.899970 7.000938 8.754355 7.067402 33 H 5.678765 7.567945 7.152582 11.175941 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824615 2.747240 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882316 4.631281 2.673367 3.409566 40 H 3.765444 4.026234 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762134 8.637901 13.545658 9.826044 44 H 3.364405 5.084674 4.956134 9.801097 6.064946 45 H 2.554751 3.868035 3.482115 8.045063 4.412429 46 H 2.756353 4.800021 4.171414 8.521415 5.053214 47 H 2.703749 4.533898 4.422269 9.434099 5.598108 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970256 9.002737 8.953857 7.854229 6.653593 27 C 8.631965 9.526698 9.276598 8.065694 6.996287 28 C 10.018281 10.911246 10.636134 9.404697 8.362124 29 C 10.782677 11.776745 11.628585 10.451179 9.325319 30 C 10.267715 11.364898 11.380584 10.295878 9.077241 31 C 8.911587 10.035205 10.113272 9.079629 7.826272 32 H 7.823550 8.251842 7.974946 7.226939 6.743112 33 H 9.005250 9.959593 10.014575 9.120696 8.074672 34 H 5.036434 5.925835 5.772511 4.664968 3.476282 35 H 6.797582 8.063923 8.384217 7.524797 6.151429 36 H 2.939955 4.261301 5.278577 5.289403 4.289696 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180955 8.959403 8.577510 7.315499 6.349733 42 H 11.861384 12.843076 12.665590 11.468480 10.366060 43 H 11.001879 12.151924 12.250623 11.211190 9.959053 44 H 7.010630 8.165486 8.485956 7.726759 6.498285 45 H 5.331487 6.429962 6.739188 6.040897 4.859244 46 H 6.417609 7.396500 7.258849 6.092119 4.864803 47 H 6.812393 7.961405 8.093385 7.110754 5.799130 48 H 7.819728 8.912245 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522109 5.430771 6.214700 7.003706 7.075293 33 H 3.018906 3.481522 3.849925 3.845895 3.420914 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291979 9.588567 10.018197 9.197053 37 H 8.273252 9.076824 10.449932 11.100017 10.460143 38 H 9.978309 10.545618 11.931037 12.767683 12.311526 39 H 8.080996 8.106298 9.389799 10.528997 10.516388 40 H 5.844089 6.074360 7.418305 8.428357 8.269200 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330381 3.686411 4.788436 5.494095 5.260590 47 H 4.010217 4.749823 5.681562 6.005108 5.436763 48 H 2.665498 3.207392 3.968317 4.286397 3.889953 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954915 4.911320 0.000000 35 H 2.820580 7.100367 4.726619 3.485011 0.000000 36 H 7.826837 8.702821 8.494189 5.181380 5.218364 37 H 9.080463 8.285101 9.183352 5.565412 6.814441 38 H 10.967218 8.999717 10.797569 6.948134 8.936904 39 H 9.378625 7.280356 9.397993 4.963880 8.061434 40 H 7.076268 6.399065 7.495915 2.707374 5.603931 41 H 3.371094 5.068169 4.058592 3.174318 4.530464 42 H 3.392060 7.764014 4.608198 6.933762 6.070017 43 H 2.137565 7.881421 3.954692 6.553470 4.571055 44 H 2.792004 5.162236 2.694244 3.639104 2.571643 45 H 4.094198 4.606680 3.797306 2.549807 3.052569 46 H 4.261731 7.299517 6.146606 2.623856 3.063630 47 H 4.435729 8.523278 6.748379 3.873244 2.518947 48 H 3.082650 7.767277 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325106 0.000000 38 H 4.727498 2.463478 0.000000 39 H 6.303316 4.963165 4.306347 0.000000 40 H 4.756249 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737215 9.999347 7.254175 5.385833 42 H 11.086354 12.184558 13.838430 11.504238 9.449561 43 H 9.710701 11.110904 13.067718 11.483656 9.191334 44 H 5.971075 7.013177 8.966908 8.252864 6.073583 45 H 4.767255 5.424362 7.242430 6.626223 4.571460 46 H 5.816235 6.863621 8.427884 6.311736 3.970340 47 H 5.433838 7.013331 8.901909 7.516229 5.117631 48 H 6.732681 8.112856 9.909473 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524539 6.458492 6.095850 4.759805 4.397126 47 H 4.917696 6.928895 6.018020 4.917783 4.842365 48 H 3.562239 5.191767 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371575407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827665785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2646 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 -0.000003218 -0.000002093 2 9 -0.000000491 -0.000001525 -0.000000848 3 9 0.000002305 0.000003055 0.000001472 4 8 0.000000663 0.000000807 0.000000531 5 7 -0.000002092 0.000000741 0.000001027 6 7 -0.000002422 0.000001463 0.000001488 7 7 -0.000002885 0.000002292 0.000002199 8 7 0.000000416 -0.000000952 -0.000000860 9 7 0.000000074 0.000001630 0.000001209 10 6 -0.000002837 0.000002426 0.000002351 11 6 -0.000002527 0.000001285 0.000001422 12 6 -0.000001377 -0.000000291 0.000000150 13 6 0.000000090 -0.000000124 -0.000000140 14 6 0.000000815 -0.000001185 -0.000001058 15 6 0.000002454 -0.000001157 -0.000001344 16 6 0.000000404 -0.000001755 -0.000001247 17 6 -0.000000397 -0.000002835 -0.000001725 18 6 -0.000000035 -0.000001597 -0.000000979 19 6 -0.000000410 0.000001360 0.000000437 20 6 -0.000000056 -0.000000875 -0.000000639 21 6 -0.000000808 -0.000001409 -0.000000633 22 6 -0.000000690 -0.000000787 -0.000000312 23 6 0.000000151 0.000000350 0.000000407 24 6 0.000000741 0.000000928 0.000000674 25 6 0.000000760 0.000000284 0.000000011 26 6 0.000000623 0.000000349 0.000000047 27 6 0.000001222 0.000001531 0.000000715 28 6 0.000001671 0.000001915 0.000000829 29 6 0.000001288 0.000001178 0.000000499 30 6 0.000000536 0.000000037 -0.000000132 31 6 0.000000332 -0.000000418 -0.000000284 32 1 -0.000003148 0.000003143 0.000002868 33 1 -0.000002317 0.000000874 0.000001155 34 1 0.000000625 0.000000519 0.000000119 35 1 0.000000426 -0.000002023 -0.000001413 36 1 -0.000000832 -0.000003479 -0.000002098 37 1 -0.000001502 -0.000002265 -0.000001147 38 1 -0.000001466 -0.000001088 -0.000000419 39 1 0.000001320 0.000001886 0.000000877 40 1 0.000001345 0.000000667 0.000000088 41 1 0.000001587 0.000002099 0.000000992 42 1 0.000001569 0.000001551 0.000000632 43 1 0.000000270 -0.000000570 -0.000000448 44 1 -0.000001878 -0.000001044 -0.000000221 45 1 -0.000001821 -0.000000722 -0.000000055 46 1 0.000002860 -0.000000338 -0.000000937 47 1 0.000002899 -0.000001895 -0.000001964 48 1 0.000002790 -0.000000819 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003479 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000043 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 57 DE= -2.82D-11 DEPred=-1.22D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00276 0.00330 0.00422 0.00845 Eigenvalues --- 0.00893 0.01059 0.01428 0.01558 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02236 0.02243 0.02263 0.02286 0.02432 Eigenvalues --- 0.02485 0.02536 0.02986 0.03346 0.04521 Eigenvalues --- 0.04799 0.04829 0.05162 0.05513 0.05551 Eigenvalues --- 0.05643 0.05987 0.06298 0.06673 0.06874 Eigenvalues --- 0.07720 0.08427 0.08463 0.09457 0.12522 Eigenvalues --- 0.15067 0.15696 0.15771 0.15902 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16028 0.16044 0.16158 0.16812 0.18491 Eigenvalues --- 0.19362 0.19445 0.20809 0.22051 0.22187 Eigenvalues --- 0.22645 0.22972 0.23396 0.23640 0.23936 Eigenvalues --- 0.24333 0.24678 0.24876 0.24988 0.25033 Eigenvalues --- 0.25095 0.25357 0.25846 0.25948 0.27034 Eigenvalues --- 0.28282 0.29295 0.30198 0.30409 0.30825 Eigenvalues --- 0.31466 0.33296 0.34437 0.34474 0.34539 Eigenvalues --- 0.34665 0.34779 0.34917 0.34988 0.35310 Eigenvalues --- 0.35361 0.35390 0.35423 0.35432 0.35490 Eigenvalues --- 0.35759 0.35929 0.36046 0.36494 0.36953 Eigenvalues --- 0.40439 0.41148 0.42046 0.42114 0.42316 Eigenvalues --- 0.43034 0.43763 0.45374 0.45828 0.46393 Eigenvalues --- 0.46539 0.46931 0.47019 0.47167 0.47385 Eigenvalues --- 0.47805 0.47878 0.49165 0.50831 0.52341 Eigenvalues --- 0.52577 0.53827 0.54266 0.55840 0.59381 Eigenvalues --- 0.64291 0.67604 1.26945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.37440566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60913328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.870973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980028 6.701041 2 9 0 -2.023373 10.794038 2.825023 3 9 0 2.453612 9.489729 0.045711 4 8 0 1.048726 8.394754 4.496550 5 7 0 1.085641 11.151005 5.101073 6 7 0 2.099162 10.864255 5.943972 7 7 0 2.720135 12.465404 4.470020 8 7 0 -0.528353 7.361671 6.474603 9 7 0 3.815265 4.274219 11.918048 10 6 0 3.051937 11.679418 5.526767 11 6 0 1.474383 12.097734 4.227881 12 6 0 -0.145472 10.401982 5.141273 13 6 0 -0.085828 9.166869 4.199560 14 6 0 -1.387695 8.318537 4.368463 15 6 0 -1.373748 7.096066 3.443592 16 6 0 -1.518343 7.871269 5.796141 17 6 0 -2.201467 7.295576 8.058541 18 6 0 -0.887478 7.036880 7.762693 19 6 0 3.017586 4.745712 11.214970 20 6 0 0.113073 6.454867 8.663756 21 6 0 -0.089210 6.422490 10.051703 22 6 0 0.858075 5.859985 10.892429 23 6 0 2.036352 5.324104 10.351619 24 6 0 2.254332 5.359051 8.967175 25 6 0 1.297634 5.920801 8.135315 26 6 0 0.057071 9.646512 2.764077 27 6 0 1.197631 9.329737 2.026552 28 6 0 1.341923 9.809619 0.732611 29 6 0 0.382590 10.608156 0.125775 30 6 0 -0.760676 10.930800 0.851131 31 6 0 -0.902511 10.449406 2.143536 32 1 0 4.019789 11.711725 6.008392 33 1 0 0.825664 12.483170 3.454264 34 1 0 0.860965 7.951817 5.348073 35 1 0 -2.244082 8.951534 4.121472 36 1 0 -2.739463 7.102553 8.976076 37 1 0 -0.985726 6.856989 10.482774 38 1 0 0.698334 5.840129 11.965559 39 1 0 3.167688 4.944157 8.553207 40 1 0 1.457912 5.943546 7.062764 41 1 0 1.969161 8.714686 2.472967 42 1 0 0.530379 10.966633 -0.887203 43 1 0 -1.543320 11.551552 0.427779 44 1 0 -0.972214 11.058501 4.867397 45 1 0 -0.283420 10.075680 6.173361 46 1 0 -0.493038 6.482802 3.647097 47 1 0 -2.268700 6.487766 3.597704 48 1 0 -1.344319 7.409104 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887541 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625051 4.241268 4.794022 0.000000 5 N 5.410572 3.869599 5.494349 2.822008 0.000000 6 N 5.903556 5.169920 6.066667 3.049079 1.349048 7 N 7.600629 5.291535 5.338557 4.400512 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341729 9 N 9.345731 12.620651 13.038713 8.928112 10.060427 10 C 7.186182 5.817396 5.932512 3.982866 2.080086 11 C 6.561692 3.987722 5.025050 3.737034 1.345318 12 C 4.052641 3.007529 5.792426 2.422961 1.441628 13 C 4.016808 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900298 2.440976 3.831055 15 C 3.744846 3.805212 5.650124 2.943415 5.023780 16 C 1.736077 4.198235 7.173792 2.924520 4.245058 17 C 1.715362 6.297672 9.523104 4.945677 5.866517 18 C 2.542094 6.307700 8.759632 4.032418 5.282371 19 C 8.185282 11.505856 12.148091 7.894877 9.063108 20 C 3.980493 7.581795 9.431819 4.690865 5.974304 21 C 4.701270 8.664660 10.770041 6.003703 6.946068 22 C 6.075833 9.885882 11.548683 6.882490 7.847705 23 C 6.760519 10.151414 11.123771 6.684769 7.900941 24 C 6.290488 9.250074 9.833348 5.536738 7.061112 25 C 4.973161 7.935787 8.917131 4.407154 6.050338 26 C 5.253354 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645233 3.575226 28 C 7.601751 4.083195 1.345368 4.031755 4.576949 29 C 7.845740 3.620655 2.355084 4.944346 5.053965 30 C 6.922782 2.347202 3.613452 4.795263 4.638899 31 C 5.590271 1.356292 4.072519 3.683150 3.632081 32 H 7.976576 6.891719 6.553147 4.702678 3.121996 33 H 6.739770 3.371368 4.819661 4.225075 2.134065 34 H 4.087424 4.771101 5.746019 0.978028 3.216565 35 H 2.857147 2.263694 6.242581 3.360547 4.109056 36 H 2.451842 7.209390 10.602738 6.007188 6.785059 37 H 4.427604 8.672844 11.300117 6.506811 7.189703 38 H 6.778051 10.747014 12.589018 7.901581 8.687726 39 H 7.115992 9.694344 9.672106 5.731761 7.401156 40 H 4.910693 7.321548 7.925015 3.572297 5.577136 41 H 6.562664 4.515304 2.593638 2.245984 3.690962 42 H 8.884603 4.509108 2.598153 5.988993 6.016789 43 H 7.363403 2.559503 4.513597 5.765325 5.376946 44 H 4.115180 2.312178 6.119313 3.364116 2.073145 45 H 3.468136 3.841203 6.736674 2.722466 2.044615 46 H 4.222887 4.648063 5.540248 2.598879 5.137937 47 H 3.519436 4.381918 6.627871 3.930629 5.937804 48 H 4.645575 3.478846 4.927506 3.332813 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410612 6.373313 0.000000 9 N 9.058873 11.125105 7.617774 0.000000 10 C 1.321489 1.358154 5.688569 9.811632 0.000000 11 C 2.203812 1.321254 5.611506 11.217209 2.085850 12 C 2.428252 3.594440 3.341834 9.957992 3.464661 13 C 3.270822 4.338999 2.937752 9.936378 4.233197 14 C 4.595768 5.837901 2.467770 10.021155 5.687488 15 C 5.701952 6.829585 3.157890 10.329815 6.703240 16 C 4.697463 6.389786 1.303871 8.880534 5.955000 17 C 5.975139 7.989166 2.304894 7.760507 7.295630 18 C 5.184261 7.302427 1.376094 6.856753 6.486256 19 C 8.127945 10.255559 6.472094 1.163149 8.968451 20 C 5.548376 7.778866 2.454814 5.389979 6.765616 21 C 6.433639 8.692780 3.724319 4.831484 7.614273 22 C 7.146344 9.399264 4.867692 3.508778 8.213961 23 C 7.079871 9.276796 5.075495 2.592391 8.043671 24 C 6.282603 8.422686 4.238719 3.510132 7.240140 25 C 5.466458 7.634771 2.858023 4.833092 6.560775 26 C 3.970487 4.236544 4.396729 11.259696 4.553503 27 C 4.302754 4.256873 5.161150 11.412799 4.605536 28 C 5.370657 4.787577 6.516200 12.722896 5.422567 29 C 6.071542 5.271238 7.188679 13.818818 6.119128 30 C 5.841245 5.250468 6.664541 13.701313 6.079311 31 C 4.860602 4.753981 5.332190 12.487251 5.347601 32 H 2.100277 2.150284 6.310778 9.501703 1.081547 33 H 3.231305 2.149673 6.097997 12.163891 3.146042 34 H 3.220330 4.959835 1.883494 8.088090 4.327505 35 H 5.083678 6.091980 3.317924 10.926096 6.120787 36 H 6.837861 8.880986 3.348658 7.721342 8.147745 37 H 6.795251 9.018921 4.065627 5.637396 8.007531 38 H 7.966409 10.206129 5.828417 3.488494 9.005265 39 H 6.557242 8.569824 4.881157 3.491465 7.384882 40 H 5.086873 7.130930 2.510431 5.649562 6.148206 41 H 4.084780 4.315098 4.907272 10.598840 4.391780 42 H 7.009744 5.978393 8.265159 14.817332 6.928587 43 H 6.645934 5.945745 7.426261 14.618492 6.865305 44 H 3.260383 3.971238 4.055450 10.893031 4.124816 45 H 2.520152 4.199225 2.741639 9.135513 3.756949 46 H 5.585004 6.840557 2.961157 9.583734 6.565427 47 H 6.613385 7.834639 3.474057 10.542417 7.680086 48 H 6.031496 6.810633 4.159032 11.274101 6.881869 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320396 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808928 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952649 2.505943 1.501793 2.481197 17 C 7.158669 4.731525 4.782196 3.914760 4.692833 18 C 6.609502 4.329703 4.227932 3.662466 4.346791 19 C 10.259294 8.881899 8.854026 8.890795 9.230509 20 C 7.305621 5.296645 5.227194 4.916819 5.465518 21 C 8.280708 6.320747 6.463684 6.130275 6.765418 22 C 9.149073 7.396799 7.524688 7.324622 7.873633 23 C 9.148664 7.595585 7.557666 7.515909 7.905028 24 C 8.275208 6.769619 6.534981 6.570470 6.833020 25 C 7.311209 5.579231 5.285933 5.210499 5.525377 26 C 3.187472 2.502562 1.520227 2.534743 3.002293 27 C 3.547429 3.557404 2.528984 3.631939 3.689075 28 C 4.179704 4.690367 3.804121 4.784722 4.699751 29 C 4.498681 5.047433 4.346545 5.135822 5.140760 30 C 4.214222 4.366171 3.844328 4.425912 4.669251 31 C 3.565263 3.092214 2.557168 3.118703 3.627272 32 H 3.130226 4.451598 5.157932 6.591205 7.548030 33 H 1.080685 2.849640 3.519111 4.804049 5.818799 34 H 4.338172 2.656876 1.921418 2.480039 3.058317 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077975 5.685132 5.841085 4.953382 5.698562 37 H 8.522982 6.465650 6.754564 6.299404 7.053921 38 H 9.981560 8.251872 8.484860 8.258928 8.859731 39 H 8.529326 7.239211 6.882652 7.046278 7.166835 40 H 6.775755 5.112790 4.579397 4.582283 4.737616 41 H 3.843116 3.799802 2.721869 3.875348 3.838891 42 H 5.323027 6.092465 5.430840 6.189785 6.112509 43 H 4.883197 5.049011 4.694394 5.099568 5.382866 44 H 2.734012 1.090654 2.193162 2.815841 4.229580 45 H 3.311112 1.091195 2.181942 2.750388 4.185518 46 H 5.977919 4.208722 2.770425 2.165803 1.092317 47 H 6.773443 4.712939 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717117 3.032591 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942660 3.759901 2.451800 2.424432 25 C 4.147985 3.760267 2.481772 3.717976 1.402733 26 C 3.850562 6.217656 5.717387 10.207844 6.707902 27 C 4.869645 7.216410 6.519830 10.428449 7.313933 28 C 6.130062 8.517351 7.879109 11.761414 8.698707 29 C 6.577017 8.976598 8.525819 12.817242 9.498398 30 C 5.864121 8.199847 7.934002 12.646729 9.046244 31 C 4.513044 6.827974 6.574229 11.410092 7.713691 32 H 6.742778 7.899969 7.000930 8.754325 7.067386 33 H 5.678767 7.567960 7.152586 11.175927 7.999190 34 H 2.422470 4.141954 3.118422 7.024999 3.714022 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941768 37 H 4.824621 2.747233 2.727793 4.584770 2.162842 38 H 6.863010 5.078579 4.648774 2.672090 3.409155 39 H 6.174810 5.882320 4.631282 2.673367 3.409566 40 H 3.765441 4.026241 2.680697 4.594366 2.152491 41 H 4.890554 7.113835 6.241523 9.657876 6.846730 42 H 7.644974 10.048182 9.605934 13.832882 10.571234 43 H 6.508796 8.762136 8.637902 13.545657 9.826045 44 H 3.364412 5.084689 4.956143 9.801096 6.064951 45 H 2.554752 3.868047 3.482122 8.045062 4.412433 46 H 2.756353 4.800018 4.171416 8.521424 5.053218 47 H 2.703746 4.533888 4.422266 9.434104 5.598107 48 H 3.435149 5.727505 5.398277 10.192261 6.504680 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792721 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970271 9.002750 8.953858 7.854216 6.653579 27 C 8.631981 9.526713 9.276600 8.065681 6.996272 28 C 10.018297 10.911261 10.636137 9.404684 8.362110 29 C 10.782692 11.776759 11.628587 10.451166 9.325306 30 C 10.267729 11.364911 11.380584 10.295865 9.077228 31 C 8.911601 10.035217 10.113272 9.079616 7.826258 32 H 7.823570 8.251855 7.974920 7.226874 6.743051 33 H 9.005279 9.959615 10.014565 9.120655 8.074632 34 H 5.036449 5.925846 5.772512 4.664955 3.476266 35 H 6.797587 8.063927 8.384218 7.524793 6.151425 36 H 2.939949 4.261298 5.278580 5.289411 4.289704 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877685 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396302 2.145390 1.084699 41 H 8.180972 8.959418 8.577513 7.315487 6.349718 42 H 11.861399 12.843090 12.665592 11.468468 10.366046 43 H 11.001892 12.151935 12.250623 11.211178 9.959040 44 H 7.010658 8.165508 8.485957 7.726740 6.498265 45 H 5.331516 6.429985 6.739189 6.040875 4.859219 46 H 6.417608 7.396502 7.258858 6.092133 4.864817 47 H 6.812382 7.961397 8.093390 7.110769 5.799146 48 H 7.819729 8.912247 8.891417 7.766883 6.490527 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522121 5.430792 6.214728 7.003732 7.075312 33 H 3.018894 3.481503 3.849908 3.845885 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271950 8.291980 9.588568 10.018198 9.197055 37 H 8.273279 9.076851 10.449959 11.100044 10.460169 38 H 9.978329 10.545640 11.931060 12.767704 12.311546 39 H 8.080973 8.106273 9.389775 10.528973 10.516365 40 H 5.844059 6.074329 7.418276 8.428329 8.269174 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023861 45 H 3.453018 4.466091 5.684566 6.107405 5.411575 46 H 3.330377 3.686403 4.788426 5.494086 5.260585 47 H 4.010215 4.749818 5.681555 6.005102 5.436760 48 H 2.665497 3.207387 3.968309 4.286390 3.889947 31 32 33 34 35 31 C 0.000000 32 H 6.384324 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954907 4.911305 0.000000 35 H 2.820579 7.100367 4.726623 3.485011 0.000000 36 H 7.826840 8.702821 8.494208 5.181384 5.218363 37 H 9.080489 8.285152 9.183409 5.565436 6.814451 38 H 10.967237 8.999753 10.797609 6.948151 8.936910 39 H 9.378602 7.280257 9.397926 4.963857 8.061427 40 H 7.076241 6.398969 7.495845 2.707335 5.603924 41 H 3.371094 5.068190 4.058571 3.174319 4.530462 42 H 3.392060 7.764043 4.608189 6.933762 6.070015 43 H 2.137565 7.881439 3.954694 6.553470 4.571053 44 H 2.792002 5.162235 2.694253 3.639104 2.571646 45 H 4.094195 4.606676 3.797310 2.549807 3.052565 46 H 4.261727 7.299518 6.146591 2.623862 3.063630 47 H 4.435727 8.523278 6.748373 3.873247 2.518947 48 H 3.082647 7.767284 5.619027 3.724052 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325087 0.000000 38 H 4.727491 2.463476 0.000000 39 H 6.303326 4.963164 4.306347 0.000000 40 H 4.756261 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737242 9.999370 7.254149 5.385799 42 H 11.086354 12.184585 13.838452 11.504215 9.449534 43 H 9.710702 11.110930 13.067737 11.483634 9.191309 44 H 5.971091 7.013226 8.966942 8.252829 6.073542 45 H 4.767268 5.424412 7.242465 6.626186 4.571412 46 H 5.816230 6.863617 8.427883 6.311756 3.970363 47 H 5.433827 7.013311 8.901895 7.516253 5.117661 48 H 6.732675 8.112854 9.909473 8.021038 5.636732 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458526 5.948248 4.503274 0.000000 45 H 4.540852 7.162934 6.064426 1.773673 0.000000 46 H 3.524530 6.458483 6.095846 4.759807 4.397127 47 H 4.917690 6.928888 6.018018 4.917786 4.842363 48 H 3.562235 5.191759 4.590864 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371330039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827420539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3109 1496. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003249 -0.000002066 2 9 -0.000000442 -0.000001512 -0.000000967 3 9 0.000002352 0.000003055 0.000001431 4 8 0.000000688 0.000000863 0.000000176 5 7 -0.000002166 0.000000881 0.000000857 6 7 -0.000002187 0.000001437 0.000001728 7 7 -0.000003092 0.000002423 0.000002347 8 7 0.000000433 -0.000001018 -0.000000627 9 7 -0.000000113 0.000001756 0.000001044 10 6 -0.000002822 0.000002265 0.000002155 11 6 -0.000002289 0.000001309 0.000001454 12 6 -0.000001637 -0.000000609 0.000000091 13 6 0.000000272 -0.000000014 -0.000000083 14 6 0.000000826 -0.000001421 -0.000001012 15 6 0.000002508 -0.000000996 -0.000001229 16 6 0.000000388 -0.000001666 -0.000001258 17 6 -0.000000475 -0.000002774 -0.000001825 18 6 -0.000000041 -0.000001583 -0.000001060 19 6 0.000000360 0.000000880 0.000001094 20 6 -0.000000032 -0.000000906 -0.000000514 21 6 -0.000000871 -0.000001316 -0.000000805 22 6 -0.000000873 -0.000000659 -0.000000255 23 6 -0.000000260 0.000000574 0.000000242 24 6 0.000000729 0.000000952 0.000000222 25 6 0.000000713 0.000000251 0.000000007 26 6 0.000000536 0.000000327 0.000000170 27 6 0.000001445 0.000001491 0.000000603 28 6 0.000001547 0.000001932 0.000000961 29 6 0.000001292 0.000001218 0.000000463 30 6 0.000000651 0.000000004 -0.000000159 31 6 0.000000091 -0.000000298 -0.000000300 32 1 -0.000003150 0.000003167 0.000002841 33 1 -0.000002344 0.000000848 0.000001165 34 1 0.000000498 0.000000464 0.000000295 35 1 0.000000377 -0.000001971 -0.000001428 36 1 -0.000000747 -0.000003503 -0.000002128 37 1 -0.000001456 -0.000002227 -0.000001138 38 1 -0.000001419 -0.000001072 -0.000000328 39 1 0.000001379 0.000001796 0.000000899 40 1 0.000001327 0.000000630 0.000000095 41 1 0.000001592 0.000002087 0.000001014 42 1 0.000001547 0.000001542 0.000000676 43 1 0.000000276 -0.000000590 -0.000000447 44 1 -0.000001920 -0.000000987 -0.000000288 45 1 -0.000001788 -0.000000675 0.000000056 46 1 0.000002866 -0.000000350 -0.000000932 47 1 0.000002874 -0.000001932 -0.000001982 48 1 0.000002793 -0.000000828 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000066 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 58 DE= -1.36D-12 DEPred=-9.87D-12 R= 1.38D-01 Trust test= 1.38D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00314 0.00346 0.00448 0.00838 Eigenvalues --- 0.00888 0.01048 0.01428 0.01558 0.01649 Eigenvalues --- 0.01807 0.01906 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02239 0.02243 0.02265 0.02286 0.02429 Eigenvalues --- 0.02486 0.02541 0.02988 0.03346 0.04520 Eigenvalues --- 0.04812 0.04841 0.05166 0.05512 0.05543 Eigenvalues --- 0.05643 0.05987 0.06305 0.06660 0.06858 Eigenvalues --- 0.07611 0.08428 0.08461 0.09451 0.12496 Eigenvalues --- 0.14941 0.15667 0.15735 0.15901 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16041 0.16157 0.16786 0.18493 Eigenvalues --- 0.19340 0.19443 0.20893 0.22051 0.22152 Eigenvalues --- 0.22651 0.22973 0.23389 0.23639 0.23936 Eigenvalues --- 0.24327 0.24677 0.24876 0.24985 0.25034 Eigenvalues --- 0.25097 0.25350 0.25845 0.25931 0.27044 Eigenvalues --- 0.28282 0.29275 0.30210 0.30394 0.30814 Eigenvalues --- 0.31423 0.33296 0.34432 0.34472 0.34535 Eigenvalues --- 0.34670 0.34760 0.34919 0.34984 0.35308 Eigenvalues --- 0.35360 0.35388 0.35418 0.35431 0.35492 Eigenvalues --- 0.35758 0.35931 0.36045 0.36496 0.36958 Eigenvalues --- 0.40433 0.41183 0.42009 0.42084 0.42304 Eigenvalues --- 0.43001 0.43801 0.45374 0.45804 0.46326 Eigenvalues --- 0.46475 0.46903 0.47002 0.47159 0.47388 Eigenvalues --- 0.47811 0.47875 0.49078 0.50847 0.52279 Eigenvalues --- 0.52574 0.53876 0.54259 0.55806 0.59345 Eigenvalues --- 0.64157 0.67558 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.27815279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51396642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.792622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980036 6.701042 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085626 11.151010 5.101072 6 7 0 2.099160 10.864260 5.943957 7 7 0 2.720097 12.465441 4.470023 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274197 11.918044 10 6 0 3.051921 11.679441 5.526753 11 6 0 1.474347 12.097758 4.227892 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373734 7.096054 3.443589 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745693 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051707 22 6 0 0.858104 5.860038 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254298 5.358978 8.967166 25 6 0 1.297602 5.920734 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711753 6.008368 33 1 0 0.825615 12.483198 3.454287 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739453 7.102570 8.976082 37 1 0 -0.985669 6.857100 10.482780 38 1 0 0.698387 5.840229 11.965568 39 1 0 3.167628 4.944032 8.553193 40 1 0 1.457857 5.943434 7.062751 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543315 11.551547 0.427777 44 1 0 -0.972227 11.058486 4.867400 45 1 0 -0.283422 10.075672 6.173363 46 1 0 -0.493024 6.482792 3.647101 47 1 0 -2.268686 6.487751 3.597695 48 1 0 -1.344298 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869596 5.494335 2.822015 0.000000 6 N 5.903550 5.169916 6.066631 3.049075 1.349048 7 N 7.600612 5.291524 5.338547 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341737 9 N 9.345730 12.620655 13.038710 8.928113 10.060444 10 C 7.186174 5.817387 5.932478 3.982873 2.080086 11 C 6.561670 3.987713 5.025054 3.737056 1.345318 12 C 4.052622 3.007533 5.792421 2.422962 1.441628 13 C 4.016801 2.879431 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805212 5.650136 2.943411 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307697 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894878 9.063124 20 C 3.980492 7.581793 9.431818 4.690863 5.974308 21 C 4.701271 8.664640 10.770019 6.003680 6.946029 22 C 6.075833 9.885866 11.548662 6.882471 7.847675 23 C 6.760517 10.151415 11.123769 6.684768 7.900954 24 C 6.290484 9.250093 9.833368 5.536760 7.061169 25 C 4.973157 7.935806 8.917153 4.407180 6.050396 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031753 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590265 1.356292 4.072519 3.683150 3.632074 32 H 7.976572 6.891711 6.553102 4.702682 3.121996 33 H 6.739741 3.371357 4.819690 4.225102 2.134065 34 H 4.087420 4.771103 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209383 10.602738 6.007183 6.785042 37 H 4.427606 8.672806 11.300078 6.506772 7.189625 38 H 6.778053 10.746988 12.588985 7.901552 8.687672 39 H 7.115987 9.694376 9.672144 5.731801 7.401246 40 H 4.910685 7.321584 7.925061 3.572355 5.577238 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115153 2.312183 6.119311 3.364116 2.073144 45 H 3.468119 3.841211 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540265 2.598876 5.137940 47 H 3.519455 4.381915 6.627883 3.930627 5.937805 48 H 4.645586 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811673 0.000000 11 C 2.203812 1.321254 5.611518 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021153 5.687491 15 C 5.701948 6.829592 3.157885 10.329805 6.703240 16 C 4.697468 6.389791 1.303871 8.880533 5.955006 17 C 5.975136 7.989155 2.304894 7.760505 7.295626 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127970 10.255596 6.472093 1.163149 8.968490 20 C 5.548389 7.778881 2.454813 5.389979 6.765635 21 C 6.433604 8.692744 3.724313 4.831485 7.614240 22 C 7.146319 9.399240 4.867687 3.508779 8.213940 23 C 7.079893 9.276828 5.075493 2.592391 8.043704 24 C 6.282674 8.422771 4.238722 3.510132 7.240228 25 C 5.466531 7.634853 2.858028 4.833092 6.560861 26 C 3.970471 4.236542 4.396730 11.259696 4.553490 27 C 4.302727 4.256871 5.161151 11.412798 4.605514 28 C 5.370626 4.787566 6.516202 12.722894 5.422537 29 C 6.071515 5.271221 7.188681 13.818817 6.119098 30 C 5.841225 5.250450 6.664542 13.701314 6.079288 31 C 4.860589 4.753970 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501754 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146042 34 H 3.220335 4.959858 1.883494 8.088090 4.327520 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837856 8.880970 3.348658 7.721338 8.147738 37 H 6.795176 9.018838 4.065616 5.637398 8.007453 38 H 7.966358 10.206073 5.828411 3.488495 9.005212 39 H 6.557350 8.569957 4.881163 3.491464 7.385016 40 H 5.086993 7.131063 2.510441 5.649563 6.148342 41 H 4.084751 4.315104 4.907274 10.598838 4.391761 42 H 7.009715 5.978372 8.265161 14.817331 6.928554 43 H 6.645917 5.945724 7.426261 14.618493 6.865282 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741641 9.135516 3.756953 46 H 5.585000 6.840573 2.961149 9.583719 6.565432 47 H 6.613384 7.834646 3.474054 10.542409 7.680089 48 H 6.031485 6.810636 4.159027 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731507 4.782189 3.914761 4.692840 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230500 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280668 6.320708 6.463660 6.130267 6.765420 22 C 9.149045 7.396768 7.524669 7.324615 7.873633 23 C 9.148684 7.595586 7.557666 7.515907 7.905020 24 C 8.275277 6.769652 6.535000 6.570473 6.833004 25 C 7.311276 5.579267 5.285955 5.210503 5.525361 26 C 3.187478 2.502561 1.520227 2.534745 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135826 5.140769 30 C 4.214213 4.366170 3.844328 4.425915 4.669257 31 C 3.565258 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656878 1.921419 2.480037 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685113 5.841078 4.953383 5.698571 37 H 8.522899 6.465581 6.754522 6.299390 7.053928 38 H 9.981504 8.251824 8.484831 8.258919 8.859734 39 H 8.529433 7.239268 6.882687 7.046286 7.166813 40 H 6.775869 5.112860 4.579444 4.582293 4.737590 41 H 3.843130 3.799797 2.721868 3.875352 3.838899 42 H 5.323020 6.092462 5.430839 6.189789 6.112519 43 H 4.883185 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046242 31 C 4.513044 6.827968 6.574226 11.410093 7.713689 32 H 6.742787 7.899972 7.000944 8.754373 7.067411 33 H 5.678764 7.567937 7.152580 11.175948 7.999193 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364402 5.084666 4.956129 9.801097 6.064943 45 H 2.554751 3.868029 3.482112 8.045064 4.412427 46 H 2.756352 4.800022 4.171413 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953857 7.854235 6.653601 27 C 8.631959 9.526692 9.276598 8.065701 6.996295 28 C 10.018274 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776739 11.628586 10.451186 9.325326 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113272 9.079635 7.826278 32 H 7.823542 8.251838 7.974963 7.226974 6.743145 33 H 9.005237 9.959584 10.014581 9.120717 8.074691 34 H 5.036428 5.925829 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577511 7.315507 6.349742 42 H 11.861377 12.843070 12.665590 11.468487 10.366067 43 H 11.001871 12.151917 12.250623 11.211196 9.959059 44 H 7.010617 8.165476 8.485956 7.726768 6.498295 45 H 5.331473 6.429951 6.739188 6.040907 4.859256 46 H 6.417608 7.396499 7.258845 6.092111 4.864795 47 H 6.812398 7.961409 8.093384 7.110747 5.799123 48 H 7.819728 8.912243 8.891407 7.766868 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214690 7.003695 7.075284 33 H 3.018912 3.481531 3.849933 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197051 37 H 8.273239 9.076811 10.449919 11.100004 10.460129 38 H 9.978299 10.545609 11.931027 12.767673 12.311516 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418320 8.428370 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820579 7.100368 4.726617 3.485012 0.000000 36 H 7.826835 8.702821 8.494179 5.181379 5.218365 37 H 9.080449 8.285078 9.183324 5.565400 6.814437 38 H 10.967208 8.999703 10.797551 6.948126 8.936902 39 H 9.378636 7.280408 9.398026 4.963891 8.061437 40 H 7.076280 6.399114 7.495949 2.707393 5.603935 41 H 3.371094 5.068163 4.058603 3.174318 4.530464 42 H 3.392060 7.764002 4.608202 6.933762 6.070017 43 H 2.137565 7.881412 3.954689 6.553470 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299520 6.146614 2.623855 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727501 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254189 5.385850 42 H 11.086352 12.184545 13.838419 11.504251 9.449575 43 H 9.710698 11.110890 13.067708 11.483667 9.191345 44 H 5.971066 7.013154 8.966891 8.252880 6.073601 45 H 4.767248 5.424337 7.242414 6.626241 4.571483 46 H 5.816236 6.863622 8.427884 6.311727 3.970328 47 H 5.433845 7.013341 8.901915 7.516218 5.117617 48 H 6.732684 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371494153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827584497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000034 0.000011 -0.000017 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2267 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1476. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003214 -0.000002010 2 9 -0.000000464 -0.000001527 -0.000000860 3 9 0.000002353 0.000003036 0.000001448 4 8 0.000000764 0.000000793 0.000000506 5 7 -0.000002301 0.000000733 0.000001114 6 7 -0.000002318 0.000001437 0.000001563 7 7 -0.000002798 0.000002220 0.000002334 8 7 0.000000449 -0.000000956 -0.000000904 9 7 -0.000000011 0.000001676 0.000001137 10 6 -0.000002856 0.000002557 0.000002180 11 6 -0.000002400 0.000001254 0.000001380 12 6 -0.000001403 -0.000000293 0.000000089 13 6 -0.000000009 -0.000000137 -0.000000123 14 6 0.000000870 -0.000001186 -0.000001102 15 6 0.000002404 -0.000001114 -0.000001349 16 6 0.000000441 -0.000001781 -0.000001212 17 6 -0.000000424 -0.000002819 -0.000001771 18 6 -0.000000056 -0.000001604 -0.000000909 19 6 -0.000000086 0.000001180 0.000000716 20 6 -0.000000059 -0.000000872 -0.000000653 21 6 -0.000000836 -0.000001401 -0.000000686 22 6 -0.000000897 -0.000000700 -0.000000263 23 6 0.000000067 0.000000394 0.000000303 24 6 0.000000774 0.000000945 0.000000503 25 6 0.000000705 0.000000338 -0.000000009 26 6 0.000000605 0.000000320 0.000000045 27 6 0.000001283 0.000001499 0.000000710 28 6 0.000001588 0.000001960 0.000000842 29 6 0.000001313 0.000001171 0.000000489 30 6 0.000000554 0.000000025 -0.000000095 31 6 0.000000251 -0.000000380 -0.000000343 32 1 -0.000003184 0.000003127 0.000002862 33 1 -0.000002363 0.000000910 0.000001126 34 1 0.000000602 0.000000495 0.000000139 35 1 0.000000419 -0.000001999 -0.000001418 36 1 -0.000000842 -0.000003463 -0.000002130 37 1 -0.000001461 -0.000002293 -0.000001125 38 1 -0.000001448 -0.000001093 -0.000000361 39 1 0.000001366 0.000001855 0.000000878 40 1 0.000001369 0.000000647 0.000000109 41 1 0.000001586 0.000002097 0.000000999 42 1 0.000001564 0.000001551 0.000000636 43 1 0.000000269 -0.000000573 -0.000000443 44 1 -0.000001908 -0.000001029 -0.000000192 45 1 -0.000001789 -0.000000730 -0.000000051 46 1 0.000002894 -0.000000343 -0.000000919 47 1 0.000002914 -0.000001890 -0.000001961 48 1 0.000002790 -0.000000822 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001452 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 0.000000033 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 59 DE= 3.14D-11 DEPred=-2.79D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00299 0.00332 0.00428 0.00845 Eigenvalues --- 0.00894 0.01056 0.01436 0.01557 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02238 0.02243 0.02264 0.02287 0.02432 Eigenvalues --- 0.02486 0.02541 0.02986 0.03348 0.04520 Eigenvalues --- 0.04803 0.04832 0.05164 0.05513 0.05547 Eigenvalues --- 0.05643 0.05989 0.06293 0.06667 0.06861 Eigenvalues --- 0.07672 0.08425 0.08454 0.09449 0.12520 Eigenvalues --- 0.15040 0.15660 0.15762 0.15905 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16025 0.16040 0.16158 0.16832 0.18481 Eigenvalues --- 0.19361 0.19447 0.20819 0.22051 0.22152 Eigenvalues --- 0.22635 0.22973 0.23397 0.23638 0.23934 Eigenvalues --- 0.24353 0.24681 0.24873 0.24990 0.25033 Eigenvalues --- 0.25094 0.25361 0.25844 0.25935 0.27116 Eigenvalues --- 0.28246 0.29288 0.30210 0.30409 0.30821 Eigenvalues --- 0.31395 0.33300 0.34430 0.34473 0.34540 Eigenvalues --- 0.34668 0.34767 0.34924 0.34984 0.35307 Eigenvalues --- 0.35361 0.35388 0.35418 0.35431 0.35492 Eigenvalues --- 0.35759 0.35932 0.36054 0.36499 0.36957 Eigenvalues --- 0.40439 0.41192 0.42033 0.42120 0.42308 Eigenvalues --- 0.43017 0.43789 0.45376 0.45838 0.46285 Eigenvalues --- 0.46487 0.46899 0.47002 0.47165 0.47391 Eigenvalues --- 0.47812 0.47883 0.49108 0.50850 0.52332 Eigenvalues --- 0.52563 0.53849 0.54273 0.55830 0.59330 Eigenvalues --- 0.64231 0.67581 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.41161534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61009205D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 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0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000027 0.000004 NO Predicted change in Energy=-1.231182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701042 2 9 0 -2.023374 10.794033 2.825021 3 9 0 2.453619 9.489738 0.045716 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085636 11.151006 5.101073 6 7 0 2.099162 10.864257 5.943967 7 7 0 2.720124 12.465415 4.470019 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815263 4.274212 11.918047 10 6 0 3.051933 11.679425 5.526762 11 6 0 1.474372 12.097741 4.227883 12 6 0 -0.145474 10.401980 5.141274 13 6 0 -0.085827 9.166867 4.199561 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443591 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017584 4.745706 11.214969 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089202 6.422505 10.051705 22 6 0 0.858083 5.859999 10.892430 23 6 0 2.036350 5.324099 10.351619 24 6 0 2.254323 5.359030 8.967172 25 6 0 1.297625 5.920782 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760674 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019786 11.711733 6.008384 33 1 0 0.825650 12.483178 3.454270 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244081 8.951530 4.121469 36 1 0 -2.739460 7.102560 8.976078 37 1 0 -0.985711 6.857019 10.482776 38 1 0 0.698348 5.840156 11.965562 39 1 0 3.167671 4.944122 8.553203 40 1 0 1.457897 5.943515 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530384 10.966638 -0.887200 43 1 0 -1.543318 11.551550 0.427779 44 1 0 -0.972219 11.058496 4.867399 45 1 0 -0.283420 10.075678 6.173362 46 1 0 -0.493034 6.482799 3.647098 47 1 0 -2.268696 6.487761 3.597701 48 1 0 -1.344313 7.409100 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625050 4.241269 4.794022 0.000000 5 N 5.410566 3.869598 5.494344 2.822010 0.000000 6 N 5.903554 5.169918 6.066655 3.049078 1.349048 7 N 7.600623 5.291532 5.338552 4.400518 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341732 9 N 9.345732 12.620653 13.038713 8.928112 10.060433 10 C 7.186180 5.817393 5.932501 3.982868 2.080086 11 C 6.561685 3.987719 5.025050 3.737040 1.345318 12 C 4.052635 3.007530 5.792424 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900300 2.440976 3.831055 15 C 3.744850 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198234 7.173793 2.924520 4.245058 17 C 1.715362 6.297669 9.523105 4.945676 5.866513 18 C 2.542094 6.307699 8.759633 4.032417 5.282370 19 C 8.185282 11.505857 12.148091 7.894877 9.063114 20 C 3.980493 7.581794 9.431819 4.690864 5.974306 21 C 4.701270 8.664654 10.770035 6.003697 6.946058 22 C 6.075833 9.885878 11.548677 6.882485 7.847698 23 C 6.760518 10.151414 11.123771 6.684769 7.900945 24 C 6.290487 9.250079 9.833354 5.536744 7.061129 25 C 4.973160 7.935792 8.917137 4.407161 6.050355 26 C 5.253352 2.376715 3.627328 2.356214 2.963611 27 C 6.423285 3.627202 2.350918 2.645233 3.575223 28 C 7.601750 4.083195 1.345368 4.031755 4.576944 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590269 1.356292 4.072519 3.683151 3.632079 32 H 7.976575 6.891716 6.553132 4.702679 3.121996 33 H 6.739761 3.371365 4.819669 4.225083 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216568 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007187 6.785054 37 H 4.427605 8.672833 11.300107 6.506801 7.189683 38 H 6.778052 10.747007 12.589009 7.901573 8.687712 39 H 7.115990 9.694353 9.672116 5.731772 7.401182 40 H 4.910691 7.321558 7.925028 3.572313 5.577165 41 H 6.562664 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115171 2.312180 6.119313 3.364116 2.073145 45 H 3.468131 3.841206 6.736672 2.722465 2.044615 46 H 4.222890 4.648063 5.540253 2.598878 5.137938 47 H 3.519442 4.381916 6.627875 3.930629 5.937804 48 H 4.645579 3.478846 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058882 11.125118 7.617774 0.000000 10 C 1.321489 1.358153 5.688574 9.811646 0.000000 11 C 2.203812 1.321254 5.611510 11.217219 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701951 6.829586 3.157889 10.329813 6.703240 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975138 7.989163 2.304894 7.760507 7.295629 18 C 5.184264 7.302429 1.376093 6.856754 6.486260 19 C 8.127954 10.255571 6.472094 1.163149 8.968464 20 C 5.548381 7.778871 2.454813 5.389979 6.765623 21 C 6.433631 8.692771 3.724317 4.831485 7.614266 22 C 7.146339 9.399259 4.867691 3.508779 8.213957 23 C 7.079879 9.276807 5.075494 2.592391 8.043682 24 C 6.282624 8.422711 4.238720 3.510132 7.240166 25 C 5.466479 7.634795 2.858024 4.833092 6.560800 26 C 3.970482 4.236543 4.396730 11.259696 4.553498 27 C 4.302745 4.256871 5.161150 11.412799 4.605529 28 C 5.370647 4.787572 6.516201 12.722896 5.422557 29 C 6.071534 5.271232 7.188680 13.818818 6.119118 30 C 5.841239 5.250462 6.664541 13.701314 6.079304 31 C 4.860598 4.753977 5.332190 12.487252 5.347596 32 H 2.100277 2.150284 6.310785 9.501720 1.081547 33 H 3.231305 2.149673 6.098000 12.163899 3.146042 34 H 3.220332 4.959841 1.883494 8.088090 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837860 8.880981 3.348658 7.721342 8.147743 37 H 6.795232 9.018900 4.065624 5.637397 8.007512 38 H 7.966397 10.206115 5.828416 3.488495 9.005253 39 H 6.557273 8.569862 4.881158 3.491465 7.384921 40 H 5.086907 7.130968 2.510433 5.649563 6.148244 41 H 4.084771 4.315098 4.907273 10.598840 4.391773 42 H 7.009735 5.978385 8.265160 14.817332 6.928576 43 H 6.645929 5.945738 7.426261 14.618492 6.865298 44 H 3.260384 3.971237 4.055449 10.893032 4.124816 45 H 2.520154 4.199225 2.741640 9.135514 3.756950 46 H 5.585003 6.840561 2.961155 9.583729 6.565428 47 H 6.613384 7.834641 3.474056 10.542415 7.680087 48 H 6.031493 6.810633 4.159030 11.274098 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158664 4.731519 4.782194 3.914760 4.692835 18 C 6.609502 4.329700 4.227931 3.662466 4.346791 19 C 10.259303 8.881900 8.854027 8.890795 9.230506 20 C 7.305624 5.296644 5.227193 4.916819 5.465517 21 C 8.280698 6.320737 6.463677 6.130273 6.765419 22 C 9.149067 7.396791 7.524683 7.324621 7.873633 23 C 9.148671 7.595586 7.557666 7.515908 7.905026 24 C 8.275228 6.769628 6.534986 6.570470 6.833015 25 C 7.311228 5.579241 5.285939 5.210500 5.525372 26 C 3.187473 2.502562 1.520227 2.534743 3.002294 27 C 3.547430 3.557403 2.528984 3.631940 3.689078 28 C 4.179704 4.690366 3.804121 4.784723 4.699754 29 C 4.498678 5.047432 4.346545 5.135823 5.140762 30 C 4.214218 4.366170 3.844328 4.425913 4.669252 31 C 3.565261 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591205 7.548029 33 H 1.080685 2.849640 3.519114 4.804050 5.818802 34 H 4.338178 2.656877 1.921419 2.480038 3.058315 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077968 5.685126 5.841083 4.953382 5.698565 37 H 8.522961 6.465631 6.754553 6.299401 7.053923 38 H 9.981546 8.251859 8.484852 8.258926 8.859732 39 H 8.529356 7.239227 6.882662 7.046280 7.166828 40 H 6.775788 5.112809 4.579410 4.582286 4.737609 41 H 3.843119 3.799801 2.721869 3.875349 3.838893 42 H 5.323023 6.092464 5.430840 6.189786 6.112512 43 H 4.883193 5.049011 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977924 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761414 8.698706 29 C 6.577017 8.976597 8.525819 12.817243 9.498398 30 C 5.864121 8.199846 7.934001 12.646729 9.046244 31 C 4.513044 6.827972 6.574228 11.410093 7.713690 32 H 6.742781 7.899970 7.000935 8.754341 7.067395 33 H 5.678766 7.567953 7.152585 11.175934 7.999191 34 H 2.422470 4.141953 3.118421 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113835 6.241523 9.657876 6.846730 42 H 7.644974 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364409 5.084681 4.956138 9.801097 6.064948 45 H 2.554752 3.868042 3.482119 8.045063 4.412431 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703747 4.533893 4.422267 9.434102 5.598108 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854221 6.653585 27 C 8.631975 9.526707 9.276599 8.065687 6.996279 28 C 10.018291 10.911256 10.636136 9.404690 8.362116 29 C 10.782686 11.776754 11.628587 10.451172 9.325311 30 C 10.267724 11.364906 11.380584 10.295870 9.077233 31 C 8.911595 10.035212 10.113273 9.079621 7.826263 32 H 7.823564 8.251853 7.974934 7.226903 6.743078 33 H 9.005268 9.959607 10.014571 9.120673 8.074649 34 H 5.036443 5.925842 5.772512 4.664961 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180966 8.959412 8.577513 7.315492 6.349725 42 H 11.861393 12.843085 12.665591 11.468473 10.366052 43 H 11.001887 12.151931 12.250623 11.211183 9.959045 44 H 7.010646 8.165500 8.485957 7.726747 6.498273 45 H 5.331504 6.429975 6.739189 6.040884 4.859229 46 H 6.417608 7.396501 7.258854 6.092127 4.864811 47 H 6.812386 7.961400 8.093388 7.110763 5.799139 48 H 7.819729 8.912246 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430782 6.214715 7.003720 7.075303 33 H 3.018899 3.481510 3.849915 3.845888 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271949 8.291980 9.588567 10.018197 9.197053 37 H 8.273268 9.076840 10.449949 11.100033 10.460158 38 H 9.978321 10.545632 11.931051 12.767696 12.311538 39 H 8.080982 8.106284 9.389785 10.528983 10.516374 40 H 5.844071 6.074342 7.418288 8.428340 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330379 3.686407 4.788431 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207388 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954910 4.911312 0.000000 35 H 2.820579 7.100367 4.726621 3.485012 0.000000 36 H 7.826838 8.702821 8.494200 5.181383 5.218364 37 H 9.080478 8.285133 9.183387 5.565426 6.814448 38 H 10.967230 8.999741 10.797594 6.948145 8.936908 39 H 9.378611 7.280300 9.397955 4.963866 8.061430 40 H 7.076252 6.399010 7.495874 2.707351 5.603926 41 H 3.371094 5.068180 4.058580 3.174319 4.530462 42 H 3.392060 7.764030 4.608192 6.933762 6.070015 43 H 2.137565 7.881430 3.954692 6.553470 4.571053 44 H 2.792003 5.162235 2.694249 3.639104 2.571644 45 H 4.094196 4.606677 3.797309 2.549807 3.052567 46 H 4.261729 7.299518 6.146597 2.623860 3.063630 47 H 4.435727 8.523278 6.748375 3.873246 2.518947 48 H 3.082648 7.767280 5.619031 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737232 9.999361 7.254160 5.385813 42 H 11.086353 12.184574 13.838443 11.504225 9.449545 43 H 9.710700 11.110919 13.067729 11.483643 9.191319 44 H 5.971082 7.013206 8.966928 8.252843 6.073558 45 H 4.767262 5.424392 7.242451 6.626201 4.571431 46 H 5.816232 6.863618 8.427883 6.311747 3.970353 47 H 5.433832 7.013320 8.901900 7.516243 5.117649 48 H 6.732678 8.112855 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928890 6.018018 4.917784 4.842364 48 H 3.562236 5.191762 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371283847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827374265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003201 -0.000002159 2 9 -0.000000400 -0.000001528 -0.000000986 3 9 0.000002400 0.000003046 0.000001390 4 8 0.000000620 0.000000882 0.000000265 5 7 -0.000001822 0.000001027 0.000000890 6 7 -0.000002469 0.000001539 0.000001481 7 7 -0.000003011 0.000002684 0.000002097 8 7 0.000000223 -0.000000946 -0.000000656 9 7 -0.000000067 0.000001725 0.000001085 10 6 -0.000002776 0.000001969 0.000002504 11 6 -0.000002773 0.000000982 0.000001534 12 6 -0.000001509 -0.000000480 0.000000115 13 6 0.000000229 0.000000040 -0.000000184 14 6 0.000000801 -0.000001400 -0.000000960 15 6 0.000002495 -0.000001018 -0.000001246 16 6 0.000000510 -0.000001735 -0.000001235 17 6 -0.000000394 -0.000002801 -0.000001774 18 6 0.000000124 -0.000001630 -0.000001101 19 6 0.000000237 0.000000959 0.000000989 20 6 -0.000000033 -0.000000896 -0.000000554 21 6 -0.000000829 -0.000001331 -0.000000862 22 6 -0.000000849 -0.000000666 -0.000000232 23 6 -0.000000244 0.000000566 0.000000232 24 6 0.000000710 0.000000952 0.000000232 25 6 0.000000663 0.000000268 0.000000062 26 6 0.000000616 0.000000311 0.000000086 27 6 0.000001277 0.000001529 0.000000716 28 6 0.000001549 0.000001888 0.000001048 29 6 0.000001330 0.000001227 0.000000391 30 6 0.000000562 0.000000025 -0.000000101 31 6 0.000000194 -0.000000410 -0.000000173 32 1 -0.000003046 0.000003204 0.000002861 33 1 -0.000002252 0.000000866 0.000001211 34 1 0.000000545 0.000000474 0.000000239 35 1 0.000000400 -0.000002004 -0.000001417 36 1 -0.000000795 -0.000003508 -0.000002069 37 1 -0.000001471 -0.000002222 -0.000001117 38 1 -0.000001412 -0.000001070 -0.000000343 39 1 0.000001363 0.000001797 0.000000912 40 1 0.000001336 0.000000617 0.000000124 41 1 0.000001573 0.000002111 0.000000979 42 1 0.000001550 0.000001555 0.000000643 43 1 0.000000260 -0.000000572 -0.000000469 44 1 -0.000001872 -0.000001038 -0.000000248 45 1 -0.000001787 -0.000000663 -0.000000032 46 1 0.000002844 -0.000000340 -0.000000944 47 1 0.000002885 -0.000001940 -0.000001991 48 1 0.000002789 -0.000000846 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000070 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 60 DE= -5.09D-11 DEPred=-1.23D-11 R= 4.14D+00 Trust test= 4.14D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00318 0.00364 0.00484 0.00836 Eigenvalues --- 0.00887 0.01046 0.01434 0.01557 0.01649 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02240 0.02244 0.02267 0.02286 0.02429 Eigenvalues --- 0.02487 0.02546 0.02987 0.03348 0.04519 Eigenvalues --- 0.04816 0.04847 0.05169 0.05510 0.05541 Eigenvalues --- 0.05643 0.05985 0.06294 0.06657 0.06856 Eigenvalues --- 0.07561 0.08426 0.08454 0.09445 0.12498 Eigenvalues --- 0.14950 0.15648 0.15745 0.15898 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16025 0.16041 0.16157 0.16805 0.18480 Eigenvalues --- 0.19327 0.19440 0.20915 0.22051 0.22148 Eigenvalues --- 0.22659 0.22972 0.23390 0.23644 0.23934 Eigenvalues --- 0.24336 0.24675 0.24878 0.24987 0.25032 Eigenvalues --- 0.25101 0.25345 0.25842 0.25939 0.27099 Eigenvalues --- 0.28189 0.29278 0.30211 0.30396 0.30798 Eigenvalues --- 0.31398 0.33299 0.34424 0.34473 0.34535 Eigenvalues --- 0.34665 0.34748 0.34920 0.34983 0.35306 Eigenvalues --- 0.35360 0.35388 0.35416 0.35429 0.35490 Eigenvalues --- 0.35756 0.35929 0.36048 0.36487 0.36956 Eigenvalues --- 0.40419 0.41223 0.42034 0.42081 0.42300 Eigenvalues --- 0.43013 0.43726 0.45375 0.45822 0.46276 Eigenvalues --- 0.46464 0.46907 0.47009 0.47198 0.47380 Eigenvalues --- 0.47816 0.47872 0.49032 0.50839 0.52239 Eigenvalues --- 0.52569 0.53853 0.54265 0.55817 0.59359 Eigenvalues --- 0.64187 0.67548 1.26924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.19459219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50035809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.681308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980039 6.701042 2 9 0 -2.023377 10.794019 2.825015 3 9 0 2.453639 9.489763 0.045730 4 8 0 1.048730 8.394752 4.496552 5 7 0 1.085624 11.151010 5.101073 6 7 0 2.099158 10.864261 5.943956 7 7 0 2.720091 12.465447 4.470026 8 7 0 -0.528352 7.361657 6.474598 9 7 0 3.815255 4.274192 11.918043 10 6 0 3.051917 11.679445 5.526754 11 6 0 1.474341 12.097762 4.227894 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085826 9.166862 4.199560 14 6 0 -1.387690 8.318523 4.368458 15 6 0 -1.373730 7.096051 3.443588 16 6 0 -1.518340 7.871259 5.796136 17 6 0 -2.201459 7.295591 8.058544 18 6 0 -0.887474 7.036880 7.762691 19 6 0 3.017578 4.745690 11.214966 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089173 6.422558 10.051708 22 6 0 0.858109 5.860048 10.892434 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254292 5.358964 8.967164 25 6 0 1.297597 5.920721 8.135304 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341942 9.809638 0.732623 29 6 0 0.382605 10.608169 0.125784 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449399 2.143535 32 1 0 4.019774 11.711758 6.008369 33 1 0 0.825609 12.483202 3.454291 34 1 0 0.860968 7.951810 5.348072 35 1 0 -2.244080 8.951515 4.121461 36 1 0 -2.739450 7.102576 8.976084 37 1 0 -0.985658 6.857121 10.482781 38 1 0 0.698397 5.840249 11.965570 39 1 0 3.167617 4.944008 8.553191 40 1 0 1.457847 5.943412 7.062748 41 1 0 1.969178 8.714705 2.472980 42 1 0 0.530398 10.966651 -0.887191 43 1 0 -1.543315 11.551545 0.427778 44 1 0 -0.972229 11.058484 4.867400 45 1 0 -0.283423 10.075670 6.173363 46 1 0 -0.493021 6.482790 3.647101 47 1 0 -2.268682 6.487748 3.597693 48 1 0 -1.344294 7.409088 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410550 3.869595 5.494333 2.822015 0.000000 6 N 5.903546 5.169915 6.066627 3.049074 1.349048 7 N 7.600607 5.291523 5.338547 4.400535 2.190307 8 N 2.553942 5.228352 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186169 5.817387 5.932476 3.982874 2.080086 11 C 6.561664 3.987712 5.025055 3.737058 1.345318 12 C 4.052617 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805212 5.650138 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297661 9.523105 4.945672 5.866499 18 C 2.542094 6.307695 8.759632 4.032414 5.282366 19 C 8.185281 11.505859 12.148090 7.894878 9.063127 20 C 3.980492 7.581792 9.431818 4.690863 5.974308 21 C 4.701271 8.664635 10.770015 6.003676 6.946020 22 C 6.075833 9.885862 11.548659 6.882467 7.847669 23 C 6.760517 10.151414 11.123770 6.684768 7.900955 24 C 6.290484 9.250095 9.833373 5.536764 7.061179 25 C 4.973156 7.935809 8.917158 4.407185 6.050407 26 C 5.253347 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922776 2.347202 3.613452 4.795263 4.638888 31 C 5.590262 1.356292 4.072519 3.683150 3.632073 32 H 7.976569 6.891710 6.553098 4.702683 3.121996 33 H 6.739735 3.371357 4.819694 4.225105 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209379 10.602738 6.007181 6.785036 37 H 4.427606 8.672797 11.300071 6.506764 7.189609 38 H 6.778054 10.746982 12.588979 7.901546 8.687661 39 H 7.115987 9.694382 9.672153 5.731809 7.401263 40 H 4.910684 7.321590 7.925070 3.572366 5.577257 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884601 4.509107 2.598153 5.988992 6.016774 43 H 7.363396 2.559503 4.513596 5.765325 5.376936 44 H 4.115147 2.312183 6.119311 3.364116 2.073144 45 H 3.468114 3.841211 6.736667 2.722465 2.044616 46 H 4.222899 4.648065 5.540268 2.598876 5.137941 47 H 3.519460 4.381915 6.627885 3.930627 5.937806 48 H 4.645589 3.478848 4.927518 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373332 0.000000 9 N 9.058903 11.125152 7.617773 0.000000 10 C 1.321489 1.358154 5.688588 9.811679 0.000000 11 C 2.203812 1.321254 5.611519 11.217242 2.085850 12 C 2.428253 3.594440 3.341835 9.957998 3.464662 13 C 3.270816 4.339007 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701947 6.829594 3.157884 10.329804 6.703241 16 C 4.697468 6.389791 1.303871 8.880533 5.955006 17 C 5.975132 7.989151 2.304894 7.760505 7.295622 18 C 5.184266 7.302431 1.376093 6.856753 6.486265 19 C 8.127974 10.255602 6.472093 1.163149 8.968495 20 C 5.548389 7.778882 2.454813 5.389979 6.765636 21 C 6.433595 8.692735 3.724312 4.831485 7.614231 22 C 7.146312 9.399233 4.867687 3.508779 8.213933 23 C 7.079896 9.276832 5.075493 2.592392 8.043708 24 C 6.282687 8.422786 4.238723 3.510132 7.240243 25 C 5.466543 7.634867 2.858029 4.833092 6.560875 26 C 3.970469 4.236543 4.396730 11.259697 4.553489 27 C 4.302724 4.256872 5.161152 11.412798 4.605513 28 C 5.370623 4.787566 6.516202 12.722895 5.422535 29 C 6.071513 5.271220 7.188681 13.818818 6.119096 30 C 5.841223 5.250449 6.664542 13.701314 6.079286 31 C 4.860587 4.753970 5.332190 12.487253 5.347585 32 H 2.100277 2.150284 6.310801 9.501761 1.081547 33 H 3.231305 2.149673 6.098007 12.163919 3.146042 34 H 3.220336 4.959861 1.883495 8.088090 4.327522 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837851 8.880964 3.348658 7.721337 8.147732 37 H 6.795160 9.018820 4.065614 5.637399 8.007436 38 H 7.966346 10.206060 5.828410 3.488495 9.005199 39 H 6.557371 8.569980 4.881164 3.491464 7.385040 40 H 5.087016 7.131087 2.510443 5.649563 6.148366 41 H 4.084748 4.315105 4.907275 10.598839 4.391759 42 H 7.009712 5.978371 8.265161 14.817332 6.928552 43 H 6.645916 5.945722 7.426261 14.618494 6.865281 44 H 3.260386 3.971231 4.055446 10.893034 4.124815 45 H 2.520159 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840575 2.961147 9.583717 6.565433 47 H 6.613384 7.834647 3.474053 10.542407 7.680089 48 H 6.031485 6.810637 4.159025 11.274087 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320406 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808938 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481198 17 C 7.158648 4.731503 4.782187 3.914761 4.692842 18 C 6.609500 4.329691 4.227927 3.662464 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230498 20 C 7.305628 5.296639 5.227191 4.916817 5.465514 21 C 8.280659 6.320701 6.463656 6.130266 6.765421 22 C 9.149038 7.396762 7.524665 7.324614 7.873633 23 C 9.148687 7.595586 7.557666 7.515906 7.905018 24 C 8.275288 6.769658 6.535004 6.570473 6.833001 25 C 7.311287 5.579274 5.285959 5.210504 5.525358 26 C 3.187479 2.502561 1.520227 2.534745 3.002297 27 C 3.547438 3.557400 2.528983 3.631943 3.689085 28 C 4.179707 4.690362 3.804121 4.784726 4.699762 29 C 4.498676 5.047430 4.346545 5.135826 5.140770 30 C 4.214213 4.366170 3.844328 4.425914 4.669258 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519126 4.804054 5.818814 34 H 4.338196 2.656878 1.921419 2.480038 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685108 5.841076 4.953383 5.698573 37 H 8.522882 6.465567 6.754514 6.299387 7.053930 38 H 9.981492 8.251815 8.484825 8.258917 8.859735 39 H 8.529453 7.239279 6.882694 7.046287 7.166809 40 H 6.775890 5.112874 4.579454 4.582295 4.737586 41 H 3.843132 3.799797 2.721868 3.875352 3.838900 42 H 5.323020 6.092461 5.430839 6.189789 6.112520 43 H 4.883184 5.049011 4.694394 5.099570 5.382871 44 H 2.734004 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977938 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769033 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942654 3.759900 2.451801 2.424431 25 C 4.147988 3.760259 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707899 27 C 4.869648 7.216407 6.519828 10.428449 7.313932 28 C 6.130065 8.517349 7.879108 11.761413 8.698705 29 C 6.577018 8.976595 8.525817 12.817242 9.498396 30 C 5.864121 8.199842 7.933998 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713688 32 H 6.742788 7.899968 7.000944 8.754379 7.067413 33 H 5.678763 7.567932 7.152579 11.175952 7.999192 34 H 2.422470 4.141949 3.118418 7.024999 3.714019 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941764 37 H 4.824610 2.747245 2.727791 4.584772 2.162841 38 H 6.863004 5.078585 4.648774 2.672091 3.409155 39 H 6.174815 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241522 9.657875 6.846729 42 H 7.644976 10.048180 9.605932 13.832882 10.571232 43 H 6.508795 8.762129 8.637898 13.545658 9.826042 44 H 3.364400 5.084660 4.956126 9.801098 6.064941 45 H 2.554750 3.868024 3.482109 8.045064 4.412426 46 H 2.756352 4.800025 4.171413 8.521408 5.053210 47 H 2.703751 4.533908 4.422272 9.434095 5.598108 48 H 3.435150 5.727514 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970244 9.002727 8.953857 7.854239 6.653605 27 C 8.631955 9.526689 9.276598 8.065706 6.996299 28 C 10.018270 10.911237 10.636135 9.404708 8.362136 29 C 10.782666 11.776736 11.628586 10.451190 9.325331 30 C 10.267703 11.364888 11.380584 10.295888 9.077252 31 C 8.911574 10.035195 10.113272 9.079638 7.826282 32 H 7.823533 8.251831 7.974968 7.226991 6.743161 33 H 9.005228 9.959577 10.014583 9.120727 8.074702 34 H 5.036424 5.925826 5.772511 4.664978 3.476295 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261303 5.278574 5.289397 4.289690 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180945 8.959394 8.577511 7.315512 6.349747 42 H 11.861373 12.843066 12.665591 11.468491 10.366071 43 H 11.001867 12.151913 12.250623 11.211200 9.959062 44 H 7.010609 8.165470 8.485955 7.726773 6.498301 45 H 5.331465 6.429945 6.739188 6.040914 4.859263 46 H 6.417609 7.396499 7.258843 6.092107 4.864791 47 H 6.812401 7.961411 8.093382 7.110742 5.799118 48 H 7.819728 8.912243 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430761 6.214687 7.003693 7.075282 33 H 3.018915 3.481535 3.849937 3.845902 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588565 10.018195 9.197048 37 H 8.273231 9.076803 10.449912 11.099996 10.460121 38 H 9.978294 10.545603 11.931022 12.767667 12.311510 39 H 8.081015 8.106319 9.389820 10.529017 10.516406 40 H 5.844112 6.074386 7.418329 8.428379 8.269220 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494101 5.260595 47 H 4.010218 4.749827 5.681566 6.005111 5.436764 48 H 2.665500 3.207394 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954922 4.911331 0.000000 35 H 2.820579 7.100368 4.726617 3.485012 0.000000 36 H 7.826832 8.702816 8.494173 5.181378 5.218364 37 H 9.080441 8.285060 9.183308 5.565394 6.814434 38 H 10.967202 8.999689 10.797540 6.948121 8.936900 39 H 9.378643 7.280435 9.398044 4.963898 8.061439 40 H 7.076288 6.399140 7.495968 2.707404 5.603937 41 H 3.371094 5.068160 4.058607 3.174318 4.530464 42 H 3.392060 7.763999 4.608204 6.933762 6.070017 43 H 2.137565 7.881410 3.954689 6.553470 4.571053 44 H 2.792004 5.162236 2.694238 3.639104 2.571642 45 H 4.094198 4.606682 3.797303 2.549808 3.052572 46 H 4.261735 7.299521 6.146617 2.623854 3.063630 47 H 4.435729 8.523281 6.748382 3.873244 2.518946 48 H 3.082652 7.767274 5.619044 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325118 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303308 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737196 9.999332 7.254197 5.385860 42 H 11.086351 12.184537 13.838413 11.504259 9.449583 43 H 9.710695 11.110882 13.067701 11.483674 9.191352 44 H 5.971060 7.013140 8.966882 8.252890 6.073613 45 H 4.767242 5.424322 7.242404 6.626252 4.571497 46 H 5.816239 6.863624 8.427885 6.311721 3.970321 47 H 5.433849 7.013346 8.901919 7.516211 5.117609 48 H 6.732687 8.112857 9.909472 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948248 4.503276 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917700 6.928897 6.018020 4.917781 4.842366 48 H 3.562240 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372004071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828094388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000031 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2393 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3417 2042. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000003223 -0.000001956 2 9 -0.000000467 -0.000001516 -0.000000878 3 9 0.000002364 0.000003028 0.000001442 4 8 0.000000784 0.000000803 0.000000456 5 7 -0.000002391 0.000000690 0.000001174 6 7 -0.000002260 0.000001457 0.000001600 7 7 -0.000002749 0.000002217 0.000002431 8 7 0.000000478 -0.000000970 -0.000000886 9 7 -0.000000048 0.000001703 0.000001101 10 6 -0.000002895 0.000002581 0.000002066 11 6 -0.000002273 0.000001252 0.000001358 12 6 -0.000001427 -0.000000353 0.000000069 13 6 0.000000004 -0.000000123 -0.000000102 14 6 0.000000878 -0.000001219 -0.000001130 15 6 0.000002427 -0.000001074 -0.000001330 16 6 0.000000487 -0.000001781 -0.000001183 17 6 -0.000000463 -0.000002808 -0.000001781 18 6 -0.000000118 -0.000001561 -0.000000962 19 6 -0.000000053 0.000001151 0.000000747 20 6 -0.000000057 -0.000000884 -0.000000615 21 6 -0.000000834 -0.000001399 -0.000000647 22 6 -0.000000863 -0.000000718 -0.000000287 23 6 0.000000044 0.000000410 0.000000310 24 6 0.000000784 0.000000942 0.000000538 25 6 0.000000735 0.000000317 -0.000000027 26 6 0.000000586 0.000000299 0.000000099 27 6 0.000001353 0.000001477 0.000000671 28 6 0.000001543 0.000001983 0.000000845 29 6 0.000001314 0.000001170 0.000000488 30 6 0.000000578 0.000000020 -0.000000103 31 6 0.000000186 -0.000000321 -0.000000382 32 1 -0.000003220 0.000003128 0.000002842 33 1 -0.000002395 0.000000925 0.000001087 34 1 0.000000570 0.000000482 0.000000160 35 1 0.000000402 -0.000001986 -0.000001423 36 1 -0.000000821 -0.000003465 -0.000002158 37 1 -0.000001465 -0.000002301 -0.000001133 38 1 -0.000001452 -0.000001103 -0.000000371 39 1 0.000001367 0.000001867 0.000000879 40 1 0.000001369 0.000000664 0.000000091 41 1 0.000001599 0.000002084 0.000001007 42 1 0.000001558 0.000001545 0.000000655 43 1 0.000000278 -0.000000581 -0.000000438 44 1 -0.000001935 -0.000001005 -0.000000203 45 1 -0.000001791 -0.000000742 -0.000000017 46 1 0.000002900 -0.000000347 -0.000000915 47 1 0.000002903 -0.000001895 -0.000001957 48 1 0.000002789 -0.000000819 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000046 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 61 DE= 3.87D-11 DEPred=-2.68D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00262 0.00296 0.00333 0.00428 0.00844 Eigenvalues --- 0.00893 0.01057 0.01442 0.01560 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02239 0.02243 0.02267 0.02288 0.02432 Eigenvalues --- 0.02487 0.02544 0.02986 0.03349 0.04520 Eigenvalues --- 0.04807 0.04830 0.05165 0.05514 0.05549 Eigenvalues --- 0.05643 0.05989 0.06278 0.06670 0.06859 Eigenvalues --- 0.07679 0.08424 0.08461 0.09444 0.12531 Eigenvalues --- 0.15080 0.15645 0.15776 0.15907 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16025 0.16040 0.16160 0.16845 0.18475 Eigenvalues --- 0.19370 0.19448 0.20813 0.22051 0.22144 Eigenvalues --- 0.22629 0.22974 0.23404 0.23643 0.23935 Eigenvalues --- 0.24359 0.24682 0.24874 0.24990 0.25031 Eigenvalues --- 0.25096 0.25368 0.25844 0.25934 0.27150 Eigenvalues --- 0.28226 0.29303 0.30215 0.30417 0.30820 Eigenvalues --- 0.31379 0.33298 0.34429 0.34472 0.34540 Eigenvalues --- 0.34667 0.34765 0.34928 0.34984 0.35307 Eigenvalues --- 0.35360 0.35387 0.35420 0.35431 0.35493 Eigenvalues --- 0.35759 0.35935 0.36071 0.36499 0.36964 Eigenvalues --- 0.40417 0.41236 0.42043 0.42096 0.42309 Eigenvalues --- 0.43023 0.43819 0.45377 0.45849 0.46248 Eigenvalues --- 0.46490 0.46902 0.47011 0.47207 0.47421 Eigenvalues --- 0.47824 0.47886 0.49118 0.50852 0.52265 Eigenvalues --- 0.52578 0.53837 0.54276 0.55843 0.59329 Eigenvalues --- 0.64268 0.67583 1.26977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.74477269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62472275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 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1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25299 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.353491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980032 6.701042 2 9 0 -2.023374 10.794035 2.825021 3 9 0 2.453616 9.489734 0.045714 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085638 11.151006 5.101073 6 7 0 2.099161 10.864257 5.943971 7 7 0 2.720128 12.465410 4.470020 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815264 4.274213 11.918048 10 6 0 3.051933 11.679423 5.526765 11 6 0 1.474376 12.097737 4.227882 12 6 0 -0.145474 10.401981 5.141274 13 6 0 -0.085828 9.166868 4.199560 14 6 0 -1.387694 8.318535 4.368462 15 6 0 -1.373744 7.096063 3.443591 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201466 7.295579 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745707 11.214969 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089204 6.422500 10.051704 22 6 0 0.858080 5.859995 10.892430 23 6 0 2.036351 5.324100 10.351619 24 6 0 2.254326 5.359037 8.967173 25 6 0 1.297628 5.920788 8.135313 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197633 9.329739 2.026553 28 6 0 1.341926 9.809622 0.732612 29 6 0 0.382592 10.608158 0.125776 30 6 0 -0.760676 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019786 11.711731 6.008390 33 1 0 0.825656 12.483174 3.454266 34 1 0 0.860966 7.951816 5.348072 35 1 0 -2.244082 8.951531 4.121470 36 1 0 -2.739461 7.102559 8.976078 37 1 0 -0.985715 6.857009 10.482775 38 1 0 0.698344 5.840147 11.965561 39 1 0 3.167676 4.944133 8.553204 40 1 0 1.457902 5.943525 7.062761 41 1 0 1.969164 8.714689 2.472969 42 1 0 0.530381 10.966635 -0.887201 43 1 0 -1.543319 11.551551 0.427779 44 1 0 -0.972218 11.058498 4.867399 45 1 0 -0.283420 10.075678 6.173362 46 1 0 -0.493034 6.482800 3.647097 47 1 0 -2.268696 6.487763 3.597702 48 1 0 -1.344314 7.409102 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241268 4.794022 0.000000 5 N 5.410567 3.869598 5.494347 2.822009 0.000000 6 N 5.903553 5.169919 6.066662 3.049078 1.349048 7 N 7.600624 5.291533 5.338555 4.400514 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345732 12.620653 13.038714 8.928113 10.060431 10 C 7.186179 5.817394 5.932508 3.982867 2.080086 11 C 6.561686 3.987720 5.025050 3.737037 1.345318 12 C 4.052636 3.007530 5.792426 2.422961 1.441628 13 C 4.016806 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900299 2.440976 3.831055 15 C 3.744849 3.805212 5.650125 2.943414 5.023780 16 C 1.736077 4.198235 7.173792 2.924520 4.245058 17 C 1.715362 6.297669 9.523104 4.945677 5.866513 18 C 2.542094 6.307699 8.759633 4.032418 5.282370 19 C 8.185283 11.505858 12.148092 7.894878 9.063112 20 C 3.980493 7.581794 9.431819 4.690865 5.974305 21 C 4.701270 8.664656 10.770037 6.003699 6.946061 22 C 6.075833 9.885879 11.548679 6.882487 7.847700 23 C 6.760519 10.151414 11.123772 6.684769 7.900944 24 C 6.290487 9.250078 9.833352 5.536742 7.061123 25 C 4.973160 7.935791 8.917135 4.407159 6.050349 26 C 5.253352 2.376715 3.627328 2.356214 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575225 28 C 7.601750 4.083195 1.345368 4.031755 4.576947 29 C 7.845739 3.620655 2.355084 4.944346 5.053963 30 C 6.922780 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683151 3.632080 32 H 7.976573 6.891718 6.553141 4.702678 3.121996 33 H 6.739764 3.371366 4.819664 4.225079 2.134065 34 H 4.087423 4.771101 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242581 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007187 6.785054 37 H 4.427604 8.672837 11.300110 6.506804 7.189689 38 H 6.778052 10.747009 12.589012 7.901576 8.687716 39 H 7.115991 9.694351 9.672113 5.731769 7.401174 40 H 4.910691 7.321555 7.925024 3.572309 5.577155 41 H 6.562663 4.515304 2.593638 2.245984 3.690960 42 H 8.884602 4.509108 2.598153 5.988993 6.016788 43 H 7.363401 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312180 6.119314 3.364116 2.073145 45 H 3.468131 3.841205 6.736673 2.722465 2.044615 46 H 4.222890 4.648063 5.540250 2.598878 5.137937 47 H 3.519441 4.381917 6.627872 3.930629 5.937804 48 H 4.645578 3.478847 4.927507 3.332812 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373317 0.000000 9 N 9.058879 11.125113 7.617774 0.000000 10 C 1.321489 1.358153 5.688572 9.811641 0.000000 11 C 2.203812 1.321254 5.611509 11.217216 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464661 13 C 3.270821 4.339000 2.937753 9.936379 4.233197 14 C 4.595768 5.837901 2.467770 10.021155 5.687489 15 C 5.701951 6.829585 3.157889 10.329814 6.703240 16 C 4.697464 6.389787 1.303871 8.880535 5.955001 17 C 5.975137 7.989163 2.304894 7.760507 7.295627 18 C 5.184262 7.302428 1.376094 6.856754 6.486257 19 C 8.127951 10.255566 6.472095 1.163149 8.968459 20 C 5.548379 7.778869 2.454813 5.389980 6.765620 21 C 6.433632 8.692773 3.724318 4.831485 7.614267 22 C 7.146340 9.399260 4.867691 3.508779 8.213957 23 C 7.079876 9.276802 5.075495 2.592391 8.043677 24 C 6.282617 8.422701 4.238719 3.510132 7.240157 25 C 5.466472 7.634786 2.858024 4.833093 6.560792 26 C 3.970485 4.236543 4.396730 11.259697 4.553501 27 C 4.302750 4.256872 5.161150 11.412800 4.605533 28 C 5.370653 4.787575 6.516201 12.722897 5.422563 29 C 6.071539 5.271235 7.188679 13.818819 6.119124 30 C 5.841242 5.250465 6.664541 13.701314 6.079308 31 C 4.860601 4.753979 5.332191 12.487253 5.347599 32 H 2.100277 2.150284 6.310782 9.501713 1.081547 33 H 3.231305 2.149673 6.097999 12.163896 3.146041 34 H 3.220331 4.959838 1.883495 8.088091 4.327508 35 H 5.083678 6.091979 3.317924 10.926097 6.120787 36 H 6.837858 8.880982 3.348658 7.721343 8.147741 37 H 6.795237 9.018906 4.065625 5.637397 8.007516 38 H 7.966400 10.206119 5.828416 3.488495 9.005255 39 H 6.557263 8.569849 4.881157 3.491465 7.384908 40 H 5.086896 7.130955 2.510432 5.649563 6.148232 41 H 4.084776 4.315098 4.907273 10.598841 4.391778 42 H 7.009740 5.978389 8.265159 14.817333 6.928583 43 H 6.645932 5.945742 7.426261 14.618493 6.865302 44 H 3.260383 3.971238 4.055449 10.893032 4.124816 45 H 2.520152 4.199225 2.741640 9.135515 3.756949 46 H 5.585004 6.840558 2.961155 9.583731 6.565428 47 H 6.613384 7.834640 3.474055 10.542415 7.680086 48 H 6.031495 6.810632 4.159031 11.274099 6.881868 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808928 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952648 2.505942 1.501793 2.481197 17 C 7.158665 4.731520 4.782194 3.914761 4.692835 18 C 6.609502 4.329701 4.227931 3.662466 4.346792 19 C 10.259300 8.881900 8.854027 8.890795 9.230508 20 C 7.305622 5.296644 5.227194 4.916819 5.465517 21 C 8.280701 6.320740 6.463679 6.130274 6.765419 22 C 9.149068 7.396794 7.524684 7.324621 7.873634 23 C 9.148668 7.595586 7.557667 7.515909 7.905027 24 C 8.275221 6.769625 6.534985 6.570470 6.833016 25 C 7.311221 5.579238 5.285937 5.210499 5.525373 26 C 3.187473 2.502562 1.520227 2.534743 3.002293 27 C 3.547429 3.557404 2.528984 3.631939 3.689076 28 C 4.179704 4.690367 3.804121 4.784722 4.699752 29 C 4.498679 5.047433 4.346545 5.135822 5.140760 30 C 4.214220 4.366171 3.844328 4.425912 4.669251 31 C 3.565262 3.092214 2.557169 3.118703 3.627273 32 H 3.130226 4.451598 5.157931 6.591205 7.548029 33 H 1.080685 2.849641 3.519112 4.804049 5.818800 34 H 4.338175 2.656877 1.921419 2.480038 3.058315 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685127 5.841083 4.953382 5.698564 37 H 8.522967 6.465637 6.754556 6.299402 7.053923 38 H 9.981550 8.251864 8.484855 8.258927 8.859732 39 H 8.529346 7.239223 6.882659 7.046280 7.166830 40 H 6.775777 5.112804 4.579406 4.582285 4.737611 41 H 3.843117 3.799802 2.721869 3.875348 3.838892 42 H 5.323025 6.092464 5.430840 6.189785 6.112510 43 H 4.883195 5.049012 4.694394 5.099568 5.382866 44 H 2.734012 1.090654 2.193162 2.815840 4.229579 45 H 3.311112 1.091196 2.181942 2.750388 4.185518 46 H 5.977921 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712938 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264379 1.429242 2.797591 24 C 5.531706 4.942660 3.759901 2.451801 2.424432 25 C 4.147985 3.760266 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428450 7.313933 28 C 6.130062 8.517351 7.879109 11.761415 8.698707 29 C 6.577017 8.976597 8.525819 12.817243 9.498398 30 C 5.864121 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827972 6.574229 11.410094 7.713691 32 H 6.742779 7.899968 7.000932 8.754334 7.067390 33 H 5.678766 7.567955 7.152585 11.175932 7.999190 34 H 2.422470 4.141953 3.118421 7.025000 3.714022 35 H 2.120894 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824620 2.747235 2.727793 4.584770 2.162842 38 H 6.863009 5.078580 4.648774 2.672091 3.409156 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765441 4.026239 2.680696 4.594367 2.152491 41 H 4.890555 7.113835 6.241524 9.657877 6.846730 42 H 7.644974 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364410 5.084683 4.956139 9.801097 6.064949 45 H 2.554752 3.868043 3.482119 8.045063 4.412432 46 H 2.756353 4.800020 4.171416 8.521422 5.053217 47 H 2.703747 4.533892 4.422266 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192260 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970267 9.002747 8.953858 7.854220 6.653583 27 C 8.631977 9.526709 9.276600 8.065685 6.996277 28 C 10.018293 10.911258 10.636137 9.404689 8.362115 29 C 10.782688 11.776756 11.628587 10.451170 9.325310 30 C 10.267726 11.364908 11.380585 10.295869 9.077232 31 C 8.911597 10.035214 10.113273 9.079620 7.826262 32 H 7.823564 8.251851 7.974928 7.226892 6.743068 33 H 9.005271 9.959610 10.014568 9.120667 8.074643 34 H 5.036445 5.925844 5.772512 4.664959 3.476270 35 H 6.797586 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278580 5.289409 4.289703 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180968 8.959415 8.577513 7.315491 6.349723 42 H 11.861395 12.843087 12.665592 11.468471 10.366050 43 H 11.001889 12.151932 12.250624 11.211182 9.959044 44 H 7.010650 8.165502 8.485957 7.726745 6.498271 45 H 5.331508 6.429978 6.739189 6.040881 4.859226 46 H 6.417609 7.396502 7.258855 6.092129 4.864813 47 H 6.812385 7.961399 8.093388 7.110764 5.799141 48 H 7.819729 8.912246 8.891415 7.766880 6.490524 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522119 5.430788 6.214723 7.003727 7.075308 33 H 3.018895 3.481506 3.849911 3.845886 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060572 4.100380 36 H 7.271949 8.291980 9.588567 10.018197 9.197053 37 H 8.273272 9.076844 10.449952 11.100036 10.460162 38 H 9.978324 10.545635 11.931055 12.767699 12.311541 39 H 8.080980 8.106281 9.389782 10.528980 10.516372 40 H 5.844068 6.074338 7.418284 8.428337 8.269181 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951899 4.023862 45 H 3.453018 4.466091 5.684566 6.107405 5.411575 46 H 3.330378 3.686404 4.788428 5.494088 5.260586 47 H 4.010215 4.749818 5.681556 6.005102 5.436760 48 H 2.665497 3.207387 3.968310 4.286391 3.889948 31 32 33 34 35 31 C 0.000000 32 H 6.384322 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429092 4.954909 4.911308 0.000000 35 H 2.820579 7.100367 4.726621 3.485011 0.000000 36 H 7.826838 8.702818 8.494202 5.181383 5.218363 37 H 9.080482 8.285137 9.183394 5.565429 6.814449 38 H 10.967232 8.999743 10.797599 6.948147 8.936909 39 H 9.378609 7.280286 9.397945 4.963864 8.061429 40 H 7.076248 6.398997 7.495864 2.707347 5.603926 41 H 3.371094 5.068186 4.058575 3.174318 4.530462 42 H 3.392060 7.764038 4.608190 6.933762 6.070014 43 H 2.137565 7.881435 3.954693 6.553470 4.571053 44 H 2.792004 5.162235 2.694252 3.639105 2.571645 45 H 4.094196 4.606676 3.797310 2.549807 3.052566 46 H 4.261728 7.299518 6.146593 2.623860 3.063630 47 H 4.435727 8.523278 6.748373 3.873246 2.518947 48 H 3.082648 7.767282 5.619028 3.724050 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325092 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303324 4.963165 4.306347 0.000000 40 H 4.756258 4.301420 4.962365 2.478615 0.000000 41 H 8.189049 8.737235 9.999364 7.254157 5.385809 42 H 11.086353 12.184578 13.838446 11.504222 9.449542 43 H 9.710700 11.110922 13.067732 11.483641 9.191316 44 H 5.971084 7.013212 8.966932 8.252839 6.073553 45 H 4.767262 5.424398 7.242455 6.626197 4.571426 46 H 5.816233 6.863618 8.427884 6.311750 3.970356 47 H 5.433831 7.013317 8.901899 7.516245 5.117652 48 H 6.732678 8.112855 9.909473 8.021034 5.636728 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458526 5.948249 4.503275 0.000000 45 H 4.540851 7.162934 6.064426 1.773673 0.000000 46 H 3.524532 6.458484 6.095847 4.759807 4.397127 47 H 4.917691 6.928888 6.018018 4.917785 4.842363 48 H 3.562235 5.191760 4.590865 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370939491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827029934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000035 -0.000011 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3027 2458. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000003234 -0.000002162 2 9 -0.000000371 -0.000001533 -0.000000995 3 9 0.000002402 0.000003046 0.000001380 4 8 0.000000651 0.000000907 0.000000149 5 7 -0.000001962 0.000001141 0.000000708 6 7 -0.000002255 0.000001532 0.000001744 7 7 -0.000003197 0.000002602 0.000002241 8 7 0.000000246 -0.000000939 -0.000000641 9 7 -0.000000077 0.000001738 0.000001076 10 6 -0.000002725 0.000001961 0.000002330 11 6 -0.000002563 0.000001111 0.000001470 12 6 -0.000001634 -0.000000695 0.000000060 13 6 0.000000304 0.000000108 -0.000000167 14 6 0.000000778 -0.000001503 -0.000000919 15 6 0.000002525 -0.000000968 -0.000001184 16 6 0.000000443 -0.000001659 -0.000001297 17 6 -0.000000438 -0.000002751 -0.000001838 18 6 0.000000086 -0.000001659 -0.000001047 19 6 0.000000145 0.000000998 0.000000899 20 6 -0.000000006 -0.000000906 -0.000000493 21 6 -0.000000825 -0.000001327 -0.000000882 22 6 -0.000000667 -0.000000749 -0.000000303 23 6 -0.000000294 0.000000596 0.000000276 24 6 0.000000695 0.000000953 0.000000346 25 6 0.000000713 0.000000225 0.000000091 26 6 0.000000570 0.000000315 0.000000137 27 6 0.000001387 0.000001521 0.000000628 28 6 0.000001475 0.000001902 0.000001118 29 6 0.000001360 0.000001222 0.000000383 30 6 0.000000639 0.000000012 -0.000000160 31 6 0.000000080 -0.000000359 -0.000000132 32 1 -0.000003069 0.000003200 0.000002860 33 1 -0.000002269 0.000000831 0.000001229 34 1 0.000000515 0.000000428 0.000000346 35 1 0.000000376 -0.000001980 -0.000001417 36 1 -0.000000756 -0.000003524 -0.000002064 37 1 -0.000001496 -0.000002217 -0.000001120 38 1 -0.000001430 -0.000001074 -0.000000364 39 1 0.000001346 0.000001816 0.000000910 40 1 0.000001331 0.000000633 0.000000095 41 1 0.000001563 0.000002110 0.000000985 42 1 0.000001536 0.000001550 0.000000667 43 1 0.000000255 -0.000000573 -0.000000467 44 1 -0.000001890 -0.000000999 -0.000000300 45 1 -0.000001774 -0.000000652 0.000000026 46 1 0.000002832 -0.000000346 -0.000000951 47 1 0.000002872 -0.000001959 -0.000002001 48 1 0.000002789 -0.000000847 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001454 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 0.000000070 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 62 DE= -1.14D-11 DEPred=-2.35D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00251 0.00316 0.00356 0.00461 0.00837 Eigenvalues --- 0.00887 0.01047 0.01439 0.01562 0.01649 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02241 0.02244 0.02269 0.02287 0.02430 Eigenvalues --- 0.02487 0.02548 0.02986 0.03348 0.04519 Eigenvalues --- 0.04814 0.04843 0.05168 0.05512 0.05544 Eigenvalues --- 0.05643 0.05988 0.06302 0.06658 0.06860 Eigenvalues --- 0.07593 0.08427 0.08457 0.09448 0.12507 Eigenvalues --- 0.14982 0.15651 0.15749 0.15902 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16025 0.16041 0.16155 0.16806 0.18482 Eigenvalues --- 0.19342 0.19443 0.20897 0.22052 0.22158 Eigenvalues --- 0.22661 0.22972 0.23395 0.23655 0.23936 Eigenvalues --- 0.24347 0.24677 0.24874 0.24987 0.25032 Eigenvalues --- 0.25100 0.25347 0.25843 0.25938 0.27128 Eigenvalues --- 0.28241 0.29300 0.30210 0.30397 0.30801 Eigenvalues --- 0.31400 0.33298 0.34429 0.34472 0.34536 Eigenvalues --- 0.34670 0.34758 0.34929 0.34982 0.35308 Eigenvalues --- 0.35360 0.35388 0.35420 0.35430 0.35493 Eigenvalues --- 0.35756 0.35931 0.36068 0.36494 0.36963 Eigenvalues --- 0.40455 0.41239 0.42037 0.42054 0.42303 Eigenvalues --- 0.43011 0.43777 0.45376 0.45827 0.46309 Eigenvalues --- 0.46479 0.46909 0.47004 0.47207 0.47399 Eigenvalues --- 0.47821 0.47875 0.49052 0.50837 0.52261 Eigenvalues --- 0.52576 0.53865 0.54269 0.55818 0.59362 Eigenvalues --- 0.64190 0.67547 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.47817241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51258153D-03 Quartic linear search produced a step of -0.33915. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 -0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 -0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 0.00000 2.11031 A5 2.25299 -0.00000 -0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 -0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 -0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A18 1.93401 -0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 -0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 0.00000 2.15423 A41 2.14720 0.00000 -0.00000 0.00000 -0.00000 2.14720 A42 1.92654 0.00000 -0.00000 0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 -0.00000 0.00000 -0.00000 2.11589 A49 2.08939 0.00000 -0.00000 0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 0.00000 2.07791 A51 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A52 2.09751 0.00000 -0.00000 0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 0.00000 2.07840 A54 2.08897 -0.00000 -0.00000 0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A60 2.08891 -0.00000 -0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 -0.00000 0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 0.00000 2.09409 A66 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 -0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 -0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 -0.00000 0.00000 2.07123 A73 2.07685 -0.00000 -0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 -0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 -0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 -0.00000 0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 -0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 -0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 -0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 -0.00000 0.00000 0.00000 3.13779 D12 -3.05233 -0.00000 -0.00000 0.00000 -0.00000 -3.05233 D13 0.09635 0.00000 -0.00000 0.00000 0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00000 0.00001 -1.56358 D15 2.57986 0.00000 0.00001 0.00000 0.00001 2.57987 D16 0.53032 0.00000 0.00001 0.00000 0.00001 0.53033 D17 1.46811 0.00000 0.00001 -0.00000 0.00001 1.46812 D18 -0.67162 0.00000 0.00001 -0.00000 0.00001 -0.67162 D19 -2.72116 0.00000 0.00001 -0.00000 0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D30 0.93287 0.00000 0.00000 -0.00000 0.00000 0.93287 D31 3.05601 -0.00000 0.00000 -0.00000 0.00000 3.05601 D32 -1.11410 0.00000 0.00000 -0.00000 0.00000 -1.11410 D33 3.05554 0.00000 0.00000 -0.00000 0.00000 3.05555 D34 -1.10450 -0.00000 0.00000 -0.00000 -0.00000 -1.10450 D35 1.00858 0.00000 0.00000 -0.00000 0.00000 1.00858 D36 -1.12918 0.00000 0.00000 -0.00000 0.00000 -1.12918 D37 0.99396 -0.00000 0.00000 -0.00000 0.00000 0.99396 D38 3.10703 0.00000 0.00000 -0.00000 0.00000 3.10703 D39 -1.03631 0.00000 0.00000 -0.00000 0.00000 -1.03631 D40 1.08311 0.00000 0.00000 -0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 -0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 -0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 -0.00000 0.00000 -0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 -0.00000 0.00000 1.03548 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 -0.00000 0.00000 -0.00000 0.00000 -1.06236 D48 -0.03652 -0.00000 -0.00000 -0.00000 -0.00000 -0.03652 D49 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D50 2.03873 0.00000 -0.00000 -0.00000 -0.00000 2.03873 D51 -1.06274 0.00000 -0.00000 0.00000 -0.00000 -1.06274 D52 -2.14295 -0.00000 -0.00000 -0.00000 -0.00000 -2.14295 D53 1.03877 -0.00000 -0.00000 -0.00000 -0.00000 1.03877 D54 1.00471 -0.00000 0.00000 -0.00000 0.00000 1.00471 D55 3.10175 -0.00000 0.00000 -0.00000 0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 -0.00000 0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 -0.00000 0.00000 -1.11471 D58 0.98233 0.00000 0.00000 -0.00000 0.00000 0.98233 D59 3.07768 0.00000 0.00000 -0.00000 0.00000 3.07768 D60 3.09075 -0.00000 0.00000 -0.00000 0.00000 3.09075 D61 -1.09539 0.00000 0.00000 -0.00000 0.00000 -1.09539 D62 0.99995 -0.00000 0.00000 -0.00000 0.00000 0.99995 D63 2.33839 -0.00000 -0.00001 -0.00000 -0.00001 2.33838 D64 -0.80419 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-0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00212 D83 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D84 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D85 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 -0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 -0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 -0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 -0.00000 0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 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-0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 -0.00000 -0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.429015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701043 2 9 0 -2.023376 10.794028 2.825017 3 9 0 2.453626 9.489745 0.045721 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151007 5.101074 6 7 0 2.099158 10.864258 5.943967 7 7 0 2.720115 12.465421 4.470024 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815262 4.274206 11.918045 10 6 0 3.051927 11.679429 5.526763 11 6 0 1.474365 12.097744 4.227887 12 6 0 -0.145478 10.401977 5.141273 13 6 0 -0.085828 9.166865 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373741 7.096058 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017584 4.745701 11.214967 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089194 6.422518 10.051705 22 6 0 0.858090 5.860011 10.892431 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254315 5.359014 8.967169 25 6 0 1.297618 5.920768 8.135310 26 6 0 0.057073 9.646511 2.764077 27 6 0 1.197637 9.329742 2.026556 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382598 10.608162 0.125779 30 6 0 -0.760672 10.930799 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019781 11.711738 6.008385 33 1 0 0.825641 12.483182 3.454275 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951525 4.121467 36 1 0 -2.739455 7.102572 8.976082 37 1 0 -0.985697 6.857044 10.482777 38 1 0 0.698361 5.840178 11.965563 39 1 0 3.167658 4.944094 8.553199 40 1 0 1.457885 5.943491 7.062757 41 1 0 1.969169 8.714695 2.472973 42 1 0 0.530389 10.966642 -0.887198 43 1 0 -1.543317 11.551548 0.427777 44 1 0 -0.972222 11.058493 4.867397 45 1 0 -0.283424 10.075675 6.173361 46 1 0 -0.493031 6.482796 3.647098 47 1 0 -2.268692 6.487756 3.597700 48 1 0 -1.344311 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410557 3.869599 5.494342 2.822011 0.000000 6 N 5.903546 5.169919 6.066650 3.049077 1.349048 7 N 7.600614 5.291532 5.338550 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341733 9 N 9.345731 12.620655 13.038711 8.928113 10.060436 10 C 7.186171 5.817393 5.932495 3.982869 2.080086 11 C 6.561676 3.987720 5.025050 3.737043 1.345318 12 C 4.052626 3.007532 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744854 3.805212 5.650132 2.943414 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297667 9.523104 4.945674 5.866504 18 C 2.542094 6.307698 8.759632 4.032416 5.282366 19 C 8.185282 11.505859 12.148089 7.894878 9.063116 20 C 3.980492 7.581794 9.431818 4.690864 5.974304 21 C 4.701270 8.664651 10.770030 6.003692 6.946047 22 C 6.075833 9.885875 11.548672 6.882481 7.847689 23 C 6.760518 10.151415 11.123770 6.684769 7.900947 24 C 6.290486 9.250084 9.833357 5.536749 7.061140 25 C 4.973159 7.935797 8.917141 4.407166 6.050366 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976567 6.891717 6.553125 4.702679 3.121996 33 H 6.739752 3.371365 4.819673 4.225087 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360546 4.109056 36 H 2.451842 7.209384 10.602738 6.007184 6.785043 37 H 4.427605 8.672826 11.300098 6.506792 7.189663 38 H 6.778052 10.747003 12.589001 7.901567 8.687698 39 H 7.115990 9.694361 9.672124 5.731781 7.401201 40 H 4.910689 7.321566 7.925037 3.572326 5.577185 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988992 6.016783 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115162 2.312181 6.119311 3.364116 2.073144 45 H 3.468121 3.841207 6.736671 2.722466 2.044615 46 H 4.222895 4.648063 5.540257 2.598878 5.137939 47 H 3.519449 4.381917 6.627880 3.930628 5.937805 48 H 4.645582 3.478846 4.927515 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058885 11.125123 7.617774 0.000000 10 C 1.321489 1.358154 5.688576 9.811651 0.000000 11 C 2.203812 1.321254 5.611512 11.217223 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233196 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701950 6.829588 3.157887 10.329811 6.703240 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975130 7.989154 2.304894 7.760507 7.295620 18 C 5.184260 7.302426 1.376093 6.856754 6.486256 19 C 8.127957 10.255575 6.472094 1.163149 8.968468 20 C 5.548379 7.778870 2.454813 5.389979 6.765621 21 C 6.433618 8.692759 3.724316 4.831485 7.614253 22 C 7.146329 9.399249 4.867690 3.508779 8.213947 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282637 8.422726 4.238720 3.510132 7.240181 25 C 5.466492 7.634808 2.858025 4.833092 6.560814 26 C 3.970481 4.236543 4.396730 11.259697 4.553497 27 C 4.302742 4.256871 5.161151 11.412798 4.605525 28 C 5.370643 4.787571 6.516201 12.722895 5.422552 29 C 6.071530 5.271230 7.188680 13.818818 6.119115 30 C 5.841237 5.250461 6.664542 13.701314 6.079301 31 C 4.860597 4.753977 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501726 1.081547 33 H 3.231305 2.149673 6.098001 12.163903 3.146042 34 H 3.220332 4.959844 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837849 8.880970 3.348658 7.721341 8.147731 37 H 6.795211 9.018877 4.065622 5.637397 8.007489 38 H 7.966381 10.206099 5.828415 3.488495 9.005235 39 H 6.557295 8.569888 4.881159 3.491465 7.384947 40 H 5.086931 7.130993 2.510435 5.649563 6.148270 41 H 4.084766 4.315099 4.907273 10.598839 4.391770 42 H 7.009731 5.978383 8.265160 14.817332 6.928572 43 H 6.645927 5.945736 7.426262 14.618493 6.865296 44 H 3.260385 3.971235 4.055449 10.893034 4.124815 45 H 2.520155 4.199225 2.741641 9.135517 3.756951 46 H 5.585003 6.840564 2.961153 9.583727 6.565429 47 H 6.613384 7.834643 3.474054 10.542411 7.680087 48 H 6.031493 6.810635 4.159029 11.274096 6.881868 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410992 2.952645 2.505942 1.501793 2.481197 17 C 7.158655 4.731511 4.782191 3.914760 4.692838 18 C 6.609499 4.329696 4.227929 3.662465 4.346792 19 C 10.259306 8.881902 8.854027 8.890795 9.230504 20 C 7.305622 5.296642 5.227193 4.916818 5.465516 21 C 8.280686 6.320728 6.463672 6.130272 6.765419 22 C 9.149058 7.396784 7.524679 7.324619 7.873634 23 C 9.148672 7.595586 7.557667 7.515908 7.905024 24 C 8.275241 6.769636 6.534991 6.570471 6.833011 25 C 7.311240 5.579249 5.285944 5.210500 5.525369 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547431 3.557402 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140766 30 C 4.214218 4.366170 3.844328 4.425914 4.669255 31 C 3.565261 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157930 6.591205 7.548029 33 H 1.080685 2.849640 3.519117 4.804051 5.818806 34 H 4.338181 2.656877 1.921419 2.480038 3.058314 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522940 6.465616 6.754544 6.299398 7.053925 38 H 9.981531 8.251849 8.484846 8.258924 8.859733 39 H 8.529378 7.239240 6.882670 7.046282 7.166823 40 H 6.775810 5.112825 4.579420 4.582288 4.737603 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092463 5.430839 6.189788 6.112516 43 H 4.883193 5.049012 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717118 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742780 7.899962 7.000932 8.754346 7.067394 33 H 5.678764 7.567944 7.152582 11.175937 7.999190 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364407 5.084674 4.956135 9.801099 6.064947 45 H 2.554750 3.868032 3.482115 8.045065 4.412430 46 H 2.756354 4.800023 4.171417 8.521418 5.053216 47 H 2.703748 4.533899 4.422268 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002740 8.953858 7.854225 6.653589 27 C 8.631970 9.526702 9.276599 8.065691 6.996283 28 C 10.018285 10.911251 10.636135 9.404694 8.362120 29 C 10.782681 11.776749 11.628586 10.451175 9.325316 30 C 10.267719 11.364902 11.380584 10.295874 9.077238 31 C 8.911591 10.035209 10.113273 9.079625 7.826268 32 H 7.823552 8.251842 7.974938 7.226920 6.743093 33 H 9.005257 9.959599 10.014572 9.120685 8.074660 34 H 5.036438 5.925838 5.772511 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524795 6.151428 36 H 2.939952 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577511 7.315496 6.349729 42 H 11.861388 12.843080 12.665591 11.468477 10.366056 43 H 11.001883 12.151927 12.250624 11.211187 9.959049 44 H 7.010638 8.165494 8.485958 7.726755 6.498280 45 H 5.331495 6.429969 6.739190 6.040892 4.859238 46 H 6.417610 7.396502 7.258852 6.092123 4.864807 47 H 6.812389 7.961402 8.093385 7.110756 5.799133 48 H 7.819729 8.912245 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214710 7.003715 7.075300 33 H 3.018902 3.481515 3.849919 3.845891 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273260 9.076831 10.449940 11.100024 10.460150 38 H 9.978315 10.545625 11.931044 12.767689 12.311532 39 H 8.080990 8.106292 9.389793 10.528991 10.516382 40 H 5.844081 6.074352 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010217 4.749823 5.681562 6.005108 5.436764 48 H 2.665499 3.207393 3.968317 4.286397 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954912 4.911315 0.000000 35 H 2.820580 7.100366 4.726621 3.485011 0.000000 36 H 7.826836 8.702810 8.494188 5.181380 5.218363 37 H 9.080470 8.285110 9.183367 5.565418 6.814444 38 H 10.967224 8.999723 10.797580 6.948139 8.936906 39 H 9.378619 7.280330 9.397975 4.963874 8.061432 40 H 7.076260 6.399038 7.495895 2.707363 5.603928 41 H 3.371094 5.068176 4.058585 3.174318 4.530463 42 H 3.392060 7.764024 4.608194 6.933762 6.070017 43 H 2.137565 7.881428 3.954693 6.553470 4.571054 44 H 2.792003 5.162235 2.694247 3.639105 2.571643 45 H 4.094197 4.606679 3.797307 2.549808 3.052566 46 H 4.261730 7.299519 6.146601 2.623858 3.063630 47 H 4.435729 8.523278 6.748378 3.873245 2.518947 48 H 3.082650 7.767281 5.619035 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737223 9.999353 7.254168 5.385824 42 H 11.086352 12.184566 13.838436 11.504232 9.449554 43 H 9.710699 11.110911 13.067723 11.483651 9.191327 44 H 5.971073 7.013191 8.966918 8.252855 6.073572 45 H 4.767251 5.424375 7.242441 6.626215 4.571447 46 H 5.816238 6.863621 8.427885 6.311741 3.970346 47 H 5.433839 7.013326 8.901904 7.516234 5.117638 48 H 6.732682 8.112856 9.909473 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759806 4.397127 47 H 4.917696 6.928895 6.018021 4.917784 4.842363 48 H 3.562240 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372421906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828512307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000011 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2556 446. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000003207 -0.000002056 2 9 -0.000000446 -0.000001523 -0.000000909 3 9 0.000002340 0.000003046 0.000001438 4 8 0.000000666 0.000000847 0.000000374 5 7 -0.000002129 0.000000654 0.000001056 6 7 -0.000002391 0.000001481 0.000001456 7 7 -0.000002796 0.000002363 0.000002303 8 7 0.000000449 -0.000000952 -0.000000776 9 7 -0.000000046 0.000001705 0.000001107 10 6 -0.000002855 0.000002411 0.000002254 11 6 -0.000002474 0.000001244 0.000001502 12 6 -0.000001488 -0.000000341 0.000000149 13 6 0.000000210 -0.000000068 -0.000000100 14 6 0.000000797 -0.000001314 -0.000001056 15 6 0.000002472 -0.000001036 -0.000001294 16 6 0.000000396 -0.000001721 -0.000001212 17 6 -0.000000536 -0.000002840 -0.000001763 18 6 -0.000000021 -0.000001544 -0.000001091 19 6 -0.000000065 0.000001153 0.000000720 20 6 -0.000000040 -0.000000918 -0.000000534 21 6 -0.000000829 -0.000001321 -0.000000664 22 6 -0.000000774 -0.000000753 -0.000000292 23 6 -0.000000024 0.000000445 0.000000335 24 6 0.000000758 0.000000948 0.000000500 25 6 0.000000756 0.000000208 -0.000000032 26 6 0.000000566 0.000000329 0.000000080 27 6 0.000001312 0.000001516 0.000000691 28 6 0.000001635 0.000001910 0.000000894 29 6 0.000001276 0.000001211 0.000000462 30 6 0.000000571 0.000000026 -0.000000104 31 6 0.000000228 -0.000000386 -0.000000303 32 1 -0.000003160 0.000003156 0.000002842 33 1 -0.000002356 0.000000879 0.000001103 34 1 0.000000567 0.000000477 0.000000196 35 1 0.000000391 -0.000002016 -0.000001432 36 1 -0.000000798 -0.000003506 -0.000002112 37 1 -0.000001469 -0.000002260 -0.000001140 38 1 -0.000001452 -0.000001086 -0.000000371 39 1 0.000001354 0.000001852 0.000000886 40 1 0.000001347 0.000000667 0.000000098 41 1 0.000001584 0.000002095 0.000001000 42 1 0.000001560 0.000001548 0.000000640 43 1 0.000000270 -0.000000576 -0.000000450 44 1 -0.000001912 -0.000001042 -0.000000227 45 1 -0.000001786 -0.000000675 -0.000000033 46 1 0.000002875 -0.000000348 -0.000000921 47 1 0.000002899 -0.000001907 -0.000001980 48 1 0.000002795 -0.000000831 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 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 63 DE= -3.18D-11 DEPred=-1.43D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00260 0.00303 0.00332 0.00434 0.00842 Eigenvalues --- 0.00891 0.01052 0.01445 0.01558 0.01650 Eigenvalues --- 0.01807 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02240 0.02243 0.02268 0.02288 0.02431 Eigenvalues --- 0.02487 0.02546 0.02986 0.03349 0.04520 Eigenvalues --- 0.04807 0.04833 0.05166 0.05514 0.05547 Eigenvalues --- 0.05643 0.05989 0.06290 0.06665 0.06869 Eigenvalues --- 0.07662 0.08424 0.08458 0.09452 0.12526 Eigenvalues --- 0.15061 0.15683 0.15773 0.15908 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16044 0.16157 0.16843 0.18487 Eigenvalues --- 0.19349 0.19449 0.20856 0.22052 0.22179 Eigenvalues --- 0.22649 0.22974 0.23400 0.23651 0.23943 Eigenvalues --- 0.24362 0.24679 0.24871 0.24990 0.25033 Eigenvalues --- 0.25099 0.25353 0.25845 0.25941 0.27161 Eigenvalues --- 0.28294 0.29315 0.30212 0.30402 0.30811 Eigenvalues --- 0.31446 0.33296 0.34432 0.34472 0.34539 Eigenvalues --- 0.34667 0.34763 0.34932 0.34986 0.35308 Eigenvalues --- 0.35361 0.35388 0.35421 0.35431 0.35494 Eigenvalues --- 0.35758 0.35932 0.36079 0.36492 0.36968 Eigenvalues --- 0.40466 0.41230 0.42039 0.42081 0.42309 Eigenvalues --- 0.43026 0.43778 0.45377 0.45849 0.46334 Eigenvalues --- 0.46490 0.46907 0.47007 0.47213 0.47417 Eigenvalues --- 0.47822 0.47882 0.49114 0.50864 0.52328 Eigenvalues --- 0.52572 0.53847 0.54286 0.55843 0.59358 Eigenvalues --- 0.64252 0.67575 1.26999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.65429390D-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= 2.60350168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 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3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.688293D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701042 2 9 0 -2.023376 10.794028 2.825017 3 9 0 2.453627 9.489746 0.045722 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151008 5.101073 6 7 0 2.099160 10.864257 5.943964 7 7 0 2.720113 12.465424 4.470022 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815262 4.274207 11.918045 10 6 0 3.051927 11.679429 5.526760 11 6 0 1.474362 12.097747 4.227887 12 6 0 -0.145478 10.401978 5.141274 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368461 15 6 0 -1.373740 7.096059 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017584 4.745702 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089192 6.422523 10.051705 22 6 0 0.858092 5.860016 10.892431 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254313 5.359009 8.967169 25 6 0 1.297616 5.920762 8.135309 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382599 10.608163 0.125779 30 6 0 -0.760672 10.930800 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019782 11.711739 6.008380 33 1 0 0.825637 12.483185 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951525 4.121467 36 1 0 -2.739457 7.102564 8.976080 37 1 0 -0.985693 6.857052 10.482778 38 1 0 0.698365 5.840187 11.965564 39 1 0 3.167653 4.944085 8.553199 40 1 0 1.457880 5.943481 7.062756 41 1 0 1.969169 8.714696 2.472974 42 1 0 0.530391 10.966642 -0.887197 43 1 0 -1.543316 11.551549 0.427777 44 1 0 -0.972223 11.058493 4.867398 45 1 0 -0.283423 10.075676 6.173362 46 1 0 -0.493030 6.482796 3.647099 47 1 0 -2.268692 6.487757 3.597699 48 1 0 -1.344308 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869598 5.494341 2.822011 0.000000 6 N 5.903551 5.169919 6.066646 3.049076 1.349048 7 N 7.600618 5.291530 5.338549 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341733 9 N 9.345731 12.620654 13.038710 8.928112 10.060436 10 C 7.186175 5.817392 5.932491 3.982869 2.080086 11 C 6.561678 3.987718 5.025050 3.737045 1.345318 12 C 4.052629 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744853 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866508 18 C 2.542094 6.307699 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148088 7.894877 9.063117 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664649 10.770028 6.003690 6.946045 22 C 6.075833 9.885874 11.548670 6.882479 7.847687 23 C 6.760518 10.151415 11.123769 6.684768 7.900947 24 C 6.290486 9.250085 9.833358 5.536750 7.061144 25 C 4.973159 7.935799 8.917142 4.407169 6.050371 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575220 28 C 7.601751 4.083195 1.345368 4.031754 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053957 30 C 6.922780 2.347202 3.613452 4.795263 4.638894 31 C 5.590268 1.356291 4.072519 3.683150 3.632078 32 H 7.976572 6.891715 6.553119 4.702679 3.121997 33 H 6.739753 3.371364 4.819676 4.225090 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857147 2.263694 6.242584 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007185 6.785048 37 H 4.427605 8.672823 11.300094 6.506788 7.189658 38 H 6.778053 10.747000 12.588998 7.901564 8.687694 39 H 7.115989 9.694363 9.672126 5.731784 7.401208 40 H 4.910689 7.321569 7.925041 3.572330 5.577194 41 H 6.562664 4.515304 2.593638 2.245983 3.690956 42 H 8.884603 4.509107 2.598153 5.988992 6.016782 43 H 7.363401 2.559503 4.513597 5.765325 5.376941 44 H 4.115164 2.312182 6.119312 3.364116 2.073144 45 H 3.468125 3.841208 6.736670 2.722466 2.044615 46 H 4.222893 4.648064 5.540258 2.598877 5.137938 47 H 3.519448 4.381916 6.627879 3.930628 5.937805 48 H 4.645582 3.478847 4.927513 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058886 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811653 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270818 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157887 10.329810 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975135 7.989158 2.304894 7.760506 7.295625 18 C 5.184263 7.302429 1.376093 6.856753 6.486259 19 C 8.127958 10.255578 6.472094 1.163149 8.968471 20 C 5.548382 7.778873 2.454813 5.389979 6.765625 21 C 6.433617 8.692758 3.724315 4.831485 7.614252 22 C 7.146328 9.399248 4.867689 3.508779 8.213946 23 C 7.079882 9.276812 5.075494 2.592391 8.043687 24 C 6.282643 8.422733 4.238721 3.510132 7.240188 25 C 5.466499 7.634816 2.858026 4.833092 6.560822 26 C 3.970478 4.236543 4.396730 11.259696 4.553495 27 C 4.302738 4.256870 5.161151 11.412797 4.605522 28 C 5.370639 4.787569 6.516201 12.722894 5.422548 29 C 6.071527 5.271227 7.188680 13.818817 6.119111 30 C 5.841234 5.250458 6.664542 13.701313 6.079298 31 C 4.860595 4.753975 5.332191 12.487252 5.347593 32 H 2.100277 2.150284 6.310788 9.501729 1.081547 33 H 3.231305 2.149673 6.098002 12.163904 3.146042 34 H 3.220332 4.959847 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837855 8.880975 3.348658 7.721341 8.147738 37 H 6.795207 9.018872 4.065621 5.637397 8.007485 38 H 7.966378 10.206095 5.828414 3.488495 9.005232 39 H 6.557303 8.569898 4.881160 3.491465 7.384957 40 H 5.086941 7.131005 2.510437 5.649563 6.148282 41 H 4.084762 4.315099 4.907273 10.598838 4.391767 42 H 7.009727 5.978380 8.265160 14.817331 6.928568 43 H 6.645925 5.945734 7.426262 14.618493 6.865293 44 H 3.260385 3.971235 4.055448 10.893033 4.124816 45 H 2.520155 4.199225 2.741641 9.135515 3.756951 46 H 5.585001 6.840565 2.961152 9.583725 6.565428 47 H 6.613383 7.834643 3.474055 10.542412 7.680086 48 H 6.031490 6.810634 4.159029 11.274094 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609501 4.329697 4.227930 3.662465 4.346791 19 C 10.259307 8.881901 8.854027 8.890794 9.230504 20 C 7.305624 5.296642 5.227193 4.916818 5.465516 21 C 8.280684 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396782 7.524677 7.324618 7.873633 23 C 9.148674 7.595586 7.557666 7.515908 7.905023 24 C 8.275246 6.769638 6.534992 6.570471 6.833010 25 C 7.311246 5.579252 5.285946 5.210501 5.525367 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631942 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498677 5.047431 4.346545 5.135825 5.140765 30 C 4.214217 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519118 4.804052 5.818806 34 H 4.338183 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077961 5.685120 5.841081 4.953382 5.698567 37 H 8.522934 6.465611 6.754540 6.299396 7.053925 38 H 9.981526 8.251845 8.484843 8.258923 8.859733 39 H 8.529386 7.239244 6.882673 7.046282 7.166822 40 H 6.775820 5.112831 4.579425 4.582289 4.737601 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323022 6.092463 5.430840 6.189788 6.112516 43 H 4.883191 5.049012 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517351 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410093 7.713690 32 H 6.742782 7.899968 7.000936 8.754349 7.067398 33 H 5.678765 7.567947 7.152583 11.175938 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364406 5.084675 4.956135 9.801098 6.064947 45 H 2.554751 3.868036 3.482116 8.045064 4.412430 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703749 4.533898 4.422269 9.434100 5.598108 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854227 6.653591 27 C 8.631968 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911249 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113272 9.079627 7.826270 32 H 7.823551 8.251842 7.974941 7.226928 6.743102 33 H 9.005254 9.959597 10.014573 9.120690 8.074665 34 H 5.036436 5.925836 5.772511 4.664966 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315497 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001881 12.151925 12.250623 11.211189 9.959051 44 H 7.010635 8.165490 8.485957 7.726756 6.498283 45 H 5.331491 6.429966 6.739189 6.040894 4.859241 46 H 6.417608 7.396500 7.258850 6.092120 4.864804 47 H 6.812391 7.961404 8.093386 7.110756 5.799132 48 H 7.819728 8.912245 8.891411 7.766874 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430774 6.214705 7.003711 7.075296 33 H 3.018904 3.481518 3.849921 3.845893 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291979 9.588567 10.018197 9.197053 37 H 8.273256 9.076828 10.449936 11.100021 10.460147 38 H 9.978312 10.545622 11.931041 12.767686 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516384 40 H 5.844085 6.074355 7.418301 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954913 4.911318 0.000000 35 H 2.820580 7.100367 4.726620 3.485011 0.000000 36 H 7.826837 8.702818 8.494191 5.181381 5.218364 37 H 9.080467 8.285107 9.183361 5.565415 6.814443 38 H 10.967221 8.999721 10.797575 6.948137 8.936906 39 H 9.378622 7.280341 9.397983 4.963877 8.061433 40 H 7.076264 6.399050 7.495904 2.707368 5.603930 41 H 3.371094 5.068172 4.058588 3.174318 4.530463 42 H 3.392060 7.764019 4.608196 6.933762 6.070017 43 H 2.137565 7.881424 3.954692 6.553470 4.571055 44 H 2.792004 5.162236 2.694246 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549807 3.052568 46 H 4.261731 7.299517 6.146603 2.623857 3.063630 47 H 4.435728 8.523278 6.748378 3.873245 2.518947 48 H 3.082649 7.767278 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325103 0.000000 38 H 4.727497 2.463478 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737219 9.999350 7.254171 5.385828 42 H 11.086353 12.184562 13.838433 11.504235 9.449557 43 H 9.710700 11.110908 13.067721 11.483653 9.191330 44 H 5.971076 7.013185 8.966913 8.252859 6.073577 45 H 4.767255 5.424369 7.242436 6.626219 4.571454 46 H 5.816234 6.863620 8.427884 6.311739 3.970343 47 H 5.433838 7.013328 8.901907 7.516232 5.117635 48 H 6.732681 8.112856 9.909473 8.021027 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759806 4.397126 47 H 4.917695 6.928894 6.018020 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371944066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828034439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000005 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2351 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 -0.000003227 -0.000002048 2 9 -0.000000474 -0.000001524 -0.000000881 3 9 0.000002318 0.000003055 0.000001460 4 8 0.000000673 0.000000835 0.000000410 5 7 -0.000002098 0.000000630 0.000001078 6 7 -0.000002402 0.000001517 0.000001503 7 7 -0.000002834 0.000002293 0.000002315 8 7 0.000000451 -0.000000994 -0.000000762 9 7 -0.000000066 0.000001712 0.000001087 10 6 -0.000002860 0.000002416 0.000002242 11 6 -0.000002472 0.000001331 0.000001438 12 6 -0.000001420 -0.000000333 0.000000129 13 6 0.000000173 -0.000000115 -0.000000105 14 6 0.000000825 -0.000001273 -0.000001093 15 6 0.000002458 -0.000001097 -0.000001310 16 6 0.000000407 -0.000001745 -0.000001198 17 6 -0.000000460 -0.000002799 -0.000001749 18 6 -0.000000055 -0.000001560 -0.000001115 19 6 0.000000084 0.000001068 0.000000860 20 6 -0.000000045 -0.000000894 -0.000000549 21 6 -0.000000847 -0.000001370 -0.000000685 22 6 -0.000000863 -0.000000694 -0.000000269 23 6 -0.000000067 0.000000469 0.000000281 24 6 0.000000752 0.000000942 0.000000417 25 6 0.000000748 0.000000279 -0.000000031 26 6 0.000000555 0.000000358 0.000000084 27 6 0.000001303 0.000001505 0.000000687 28 6 0.000001666 0.000001912 0.000000844 29 6 0.000001255 0.000001210 0.000000490 30 6 0.000000567 0.000000020 -0.000000115 31 6 0.000000264 -0.000000375 -0.000000331 32 1 -0.000003161 0.000003147 0.000002856 33 1 -0.000002364 0.000000884 0.000001108 34 1 0.000000576 0.000000497 0.000000184 35 1 0.000000402 -0.000001996 -0.000001420 36 1 -0.000000798 -0.000003483 -0.000002113 37 1 -0.000001474 -0.000002260 -0.000001146 38 1 -0.000001440 -0.000001093 -0.000000358 39 1 0.000001369 0.000001842 0.000000888 40 1 0.000001342 0.000000655 0.000000101 41 1 0.000001593 0.000002093 0.000001005 42 1 0.000001567 0.000001547 0.000000642 43 1 0.000000277 -0.000000580 -0.000000447 44 1 -0.000001905 -0.000001028 -0.000000236 45 1 -0.000001813 -0.000000708 -0.000000025 46 1 0.000002869 -0.000000341 -0.000000932 47 1 0.000002894 -0.000001906 -0.000001969 48 1 0.000002789 -0.000000824 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001451 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 0.000000016 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 64 Trust test= 0.00D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00260 0.00298 0.00332 0.00437 0.00844 Eigenvalues --- 0.00891 0.01051 0.01440 0.01560 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02240 0.02243 0.02269 0.02287 0.02431 Eigenvalues --- 0.02487 0.02544 0.02986 0.03348 0.04519 Eigenvalues --- 0.04807 0.04833 0.05165 0.05515 0.05549 Eigenvalues --- 0.05644 0.05991 0.06300 0.06668 0.06873 Eigenvalues --- 0.07658 0.08427 0.08462 0.09452 0.12525 Eigenvalues --- 0.15061 0.15685 0.15760 0.15906 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16045 0.16158 0.16822 0.18494 Eigenvalues --- 0.19359 0.19448 0.20894 0.22052 0.22181 Eigenvalues --- 0.22659 0.22975 0.23399 0.23653 0.23938 Eigenvalues --- 0.24355 0.24680 0.24880 0.24989 0.25034 Eigenvalues --- 0.25096 0.25360 0.25845 0.25947 0.27130 Eigenvalues --- 0.28278 0.29329 0.30216 0.30409 0.30809 Eigenvalues --- 0.31439 0.33296 0.34434 0.34474 0.34538 Eigenvalues --- 0.34666 0.34763 0.34936 0.34988 0.35308 Eigenvalues --- 0.35361 0.35388 0.35422 0.35430 0.35494 Eigenvalues --- 0.35759 0.35933 0.36090 0.36491 0.36972 Eigenvalues --- 0.40454 0.41262 0.42030 0.42097 0.42312 Eigenvalues --- 0.43006 0.43800 0.45376 0.45834 0.46311 Eigenvalues --- 0.46494 0.46911 0.47008 0.47209 0.47412 Eigenvalues --- 0.47819 0.47882 0.49148 0.50874 0.52275 Eigenvalues --- 0.52597 0.53853 0.54279 0.55842 0.59348 Eigenvalues --- 0.64282 0.67585 1.27058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.91289851D-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= 2.59549998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 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2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 -0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.706118D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794028 2.825016 3 9 0 2.453626 9.489745 0.045721 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085632 11.151007 5.101074 6 7 0 2.099157 10.864257 5.943968 7 7 0 2.720117 12.465420 4.470026 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815263 4.274206 11.918044 10 6 0 3.051927 11.679427 5.526765 11 6 0 1.474366 12.097745 4.227888 12 6 0 -0.145478 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387694 8.318531 4.368460 15 6 0 -1.373741 7.096059 3.443591 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017584 4.745701 11.214966 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089193 6.422519 10.051705 22 6 0 0.858091 5.860012 10.892430 23 6 0 2.036351 5.324097 10.351616 24 6 0 2.254315 5.359014 8.967169 25 6 0 1.297618 5.920767 8.135309 26 6 0 0.057073 9.646512 2.764077 27 6 0 1.197637 9.329743 2.026556 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143533 32 1 0 4.019780 11.711736 6.008387 33 1 0 0.825643 12.483183 3.454276 34 1 0 0.860965 7.951815 5.348073 35 1 0 -2.244082 8.951525 4.121467 36 1 0 -2.739456 7.102569 8.976082 37 1 0 -0.985696 6.857046 10.482777 38 1 0 0.698362 5.840180 11.965563 39 1 0 3.167657 4.944093 8.553198 40 1 0 1.457884 5.943490 7.062756 41 1 0 1.969169 8.714695 2.472974 42 1 0 0.530389 10.966640 -0.887198 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972222 11.058494 4.867395 45 1 0 -0.283426 10.075677 6.173361 46 1 0 -0.493031 6.482796 3.647100 47 1 0 -2.268693 6.487757 3.597700 48 1 0 -1.344309 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410558 3.869600 5.494342 2.822010 0.000000 6 N 5.903546 5.169920 6.066650 3.049076 1.349048 7 N 7.600615 5.291534 5.338552 4.400520 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341732 9 N 9.345732 12.620655 13.038710 8.928112 10.060435 10 C 7.186171 5.817395 5.932496 3.982867 2.080086 11 C 6.561677 3.987722 5.025051 3.737043 1.345318 12 C 4.052628 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744854 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297667 9.523104 4.945674 5.866505 18 C 2.542094 6.307699 8.759632 4.032416 5.282366 19 C 8.185283 11.505859 12.148088 7.894877 9.063115 20 C 3.980493 7.581795 9.431818 4.690863 5.974304 21 C 4.701271 8.664651 10.770029 6.003691 6.946046 22 C 6.075833 9.885875 11.548671 6.882480 7.847688 23 C 6.760518 10.151416 11.123769 6.684768 7.900946 24 C 6.290486 9.250084 9.833356 5.536748 7.061140 25 C 4.973159 7.935797 8.917140 4.407166 6.050366 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601751 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590267 1.356292 4.072519 3.683150 3.632080 32 H 7.976567 6.891718 6.553126 4.702678 3.121996 33 H 6.739754 3.371368 4.819673 4.225087 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242584 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007184 6.785044 37 H 4.427605 8.672826 11.300097 6.506791 7.189661 38 H 6.778053 10.747003 12.589000 7.901566 8.687697 39 H 7.115990 9.694361 9.672123 5.731781 7.401201 40 H 4.910689 7.321566 7.925037 3.572326 5.577186 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988993 6.016784 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115165 2.312181 6.119310 3.364116 2.073144 45 H 3.468121 3.841206 6.736671 2.722467 2.044615 46 H 4.222894 4.648064 5.540258 2.598878 5.137938 47 H 3.519449 4.381916 6.627879 3.930628 5.937805 48 H 4.645582 3.478846 4.927514 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058883 11.125121 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811648 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233196 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157887 10.329810 6.703239 16 C 4.697462 6.389787 1.303871 8.880534 5.955000 17 C 5.975129 7.989155 2.304894 7.760507 7.295620 18 C 5.184259 7.302425 1.376093 6.856754 6.486255 19 C 8.127955 10.255573 6.472094 1.163149 8.968465 20 C 5.548378 7.778869 2.454813 5.389979 6.765619 21 C 6.433616 8.692757 3.724316 4.831485 7.614250 22 C 7.146327 9.399247 4.867690 3.508779 8.213944 23 C 7.079879 9.276807 5.075494 2.592391 8.043682 24 C 6.282636 8.422724 4.238720 3.510132 7.240179 25 C 5.466491 7.634808 2.858025 4.833092 6.560813 26 C 3.970481 4.236545 4.396730 11.259696 4.553498 27 C 4.302742 4.256872 5.161150 11.412797 4.605526 28 C 5.370644 4.787573 6.516201 12.722894 5.422554 29 C 6.071531 5.271233 7.188680 13.818817 6.119117 30 C 5.841238 5.250464 6.664542 13.701314 6.079303 31 C 4.860598 4.753979 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310784 9.501722 1.081547 33 H 3.231305 2.149673 6.098002 12.163902 3.146042 34 H 3.220331 4.959844 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837849 8.880971 3.348658 7.721341 8.147731 37 H 6.795208 9.018874 4.065622 5.637397 8.007485 38 H 7.966378 10.206096 5.828415 3.488495 9.005232 39 H 6.557295 8.569887 4.881159 3.491465 7.384946 40 H 5.086931 7.130993 2.510435 5.649563 6.148270 41 H 4.084766 4.315099 4.907273 10.598837 4.391770 42 H 7.009732 5.978386 8.265160 14.817331 6.928574 43 H 6.645929 5.945740 7.426262 14.618493 6.865298 44 H 3.260385 3.971235 4.055451 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585001 6.840564 2.961152 9.583725 6.565428 47 H 6.613383 7.834643 3.474054 10.542412 7.680086 48 H 6.031491 6.810635 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158657 4.731513 4.782191 3.914760 4.692838 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259305 8.881903 8.854027 8.890795 9.230504 20 C 7.305622 5.296643 5.227193 4.916818 5.465515 21 C 8.280685 6.320729 6.463672 6.130272 6.765419 22 C 9.149056 7.396785 7.524678 7.324619 7.873633 23 C 9.148671 7.595587 7.557666 7.515908 7.905023 24 C 8.275240 6.769637 6.534991 6.570471 6.833010 25 C 7.311240 5.579250 5.285944 5.210500 5.525368 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214221 4.366170 3.844328 4.425914 4.669254 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519118 4.804053 5.818807 34 H 4.338181 2.656878 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170376 1.093202 2.158649 36 H 8.077958 5.685119 5.841080 4.953382 5.698568 37 H 8.522938 6.465616 6.754543 6.299398 7.053925 38 H 9.981529 8.251849 8.484846 8.258924 8.859732 39 H 8.529378 7.239242 6.882670 7.046282 7.166822 40 H 6.775810 5.112826 4.579421 4.582288 4.737602 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323025 6.092463 5.430840 6.189788 6.112515 43 H 4.883195 5.049011 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717118 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429243 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742779 7.899961 7.000929 8.754342 7.067391 33 H 5.678766 7.567947 7.152582 11.175937 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631282 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364408 5.084677 4.956137 9.801101 6.064949 45 H 2.554750 3.868034 3.482116 8.045067 4.412431 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703749 4.533898 4.422269 9.434099 5.598107 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953857 7.854225 6.653589 27 C 8.631969 9.526702 9.276598 8.065690 6.996283 28 C 10.018285 10.911250 10.636135 9.404693 8.362120 29 C 10.782681 11.776749 11.628586 10.451175 9.325315 30 C 10.267719 11.364902 11.380584 10.295874 9.077238 31 C 8.911591 10.035209 10.113273 9.079625 7.826268 32 H 7.823547 8.251838 7.974934 7.226917 6.743091 33 H 9.005257 9.959598 10.014572 9.120685 8.074660 34 H 5.036438 5.925837 5.772511 4.664965 3.476277 35 H 6.797584 8.063925 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959406 8.577510 7.315496 6.349729 42 H 11.861388 12.843079 12.665590 11.468476 10.366056 43 H 11.001883 12.151927 12.250624 11.211187 9.959049 44 H 7.010640 8.165495 8.485960 7.726757 6.498282 45 H 5.331496 6.429970 6.739192 6.040895 4.859240 46 H 6.417608 7.396500 7.258850 6.092121 4.864805 47 H 6.812390 7.961403 8.093386 7.110756 5.799133 48 H 7.819728 8.912244 8.891411 7.766874 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430779 6.214711 7.003718 7.075302 33 H 3.018904 3.481516 3.849920 3.845893 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273259 9.076830 10.449939 11.100024 10.460150 38 H 9.978314 10.545624 11.931043 12.767688 12.311532 39 H 8.080990 8.106291 9.389792 10.528990 10.516382 40 H 5.844081 6.074352 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429092 4.954910 4.911315 0.000000 35 H 2.820580 7.100366 4.726623 3.485011 0.000000 36 H 7.826837 8.702810 8.494191 5.181380 5.218364 37 H 9.080470 8.285106 9.183366 5.565417 6.814445 38 H 10.967224 8.999719 10.797579 6.948138 8.936907 39 H 9.378619 7.280328 9.397975 4.963874 8.061432 40 H 7.076260 6.399037 7.495896 2.707364 5.603929 41 H 3.371094 5.068176 4.058584 3.174318 4.530464 42 H 3.392060 7.764027 4.608196 6.933762 6.070017 43 H 2.137565 7.881430 3.954696 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261731 7.299517 6.146603 2.623858 3.063630 47 H 4.435728 8.523277 6.748379 3.873245 2.518947 48 H 3.082649 7.767279 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737221 9.999352 7.254168 5.385824 42 H 11.086353 12.184565 13.838435 11.504232 9.449554 43 H 9.710700 11.110911 13.067723 11.483650 9.191327 44 H 5.971077 7.013193 8.966920 8.252857 6.073574 45 H 4.767253 5.424375 7.242442 6.626218 4.571450 46 H 5.816235 6.863619 8.427883 6.311739 3.970344 47 H 5.433839 7.013327 8.901905 7.516233 5.117638 48 H 6.732681 8.112856 9.909472 8.021027 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759807 4.397127 47 H 4.917696 6.928893 6.018019 4.917784 4.842363 48 H 3.562239 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372069475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828159899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000004 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000003230 -0.000002097 2 9 -0.000000461 -0.000001519 -0.000000908 3 9 0.000002327 0.000003053 0.000001448 4 8 0.000000672 0.000000852 0.000000357 5 7 -0.000002091 0.000000805 0.000000998 6 7 -0.000002360 0.000001403 0.000001535 7 7 -0.000002944 0.000002354 0.000002262 8 7 0.000000407 -0.000000977 -0.000000757 9 7 0.000000009 0.000001672 0.000001155 10 6 -0.000002830 0.000002407 0.000002278 11 6 -0.000002469 0.000001247 0.000001430 12 6 -0.000001518 -0.000000368 0.000000134 13 6 0.000000186 -0.000000088 -0.000000113 14 6 0.000000823 -0.000001312 -0.000001028 15 6 0.000002459 -0.000001061 -0.000001301 16 6 0.000000375 -0.000001686 -0.000001250 17 6 -0.000000453 -0.000002820 -0.000001763 18 6 -0.000000016 -0.000001586 -0.000001009 19 6 -0.000000197 0.000001230 0.000000607 20 6 -0.000000038 -0.000000899 -0.000000569 21 6 -0.000000818 -0.000001371 -0.000000689 22 6 -0.000000712 -0.000000757 -0.000000306 23 6 -0.000000006 0.000000432 0.000000351 24 6 0.000000729 0.000000934 0.000000544 25 6 0.000000762 0.000000247 0.000000022 26 6 0.000000605 0.000000331 0.000000085 27 6 0.000001310 0.000001512 0.000000673 28 6 0.000001617 0.000001916 0.000000900 29 6 0.000001306 0.000001197 0.000000469 30 6 0.000000580 0.000000030 -0.000000130 31 6 0.000000222 -0.000000385 -0.000000290 32 1 -0.000003143 0.000003150 0.000002853 33 1 -0.000002315 0.000000857 0.000001170 34 1 0.000000565 0.000000487 0.000000196 35 1 0.000000408 -0.000002003 -0.000001421 36 1 -0.000000801 -0.000003500 -0.000002107 37 1 -0.000001477 -0.000002242 -0.000001136 38 1 -0.000001447 -0.000001069 -0.000000389 39 1 0.000001331 0.000001846 0.000000885 40 1 0.000001340 0.000000643 0.000000091 41 1 0.000001578 0.000002100 0.000000997 42 1 0.000001559 0.000001548 0.000000647 43 1 0.000000266 -0.000000573 -0.000000451 44 1 -0.000001896 -0.000001038 -0.000000214 45 1 -0.000001786 -0.000000691 -0.000000022 46 1 0.000002873 -0.000000342 -0.000000929 47 1 0.000002900 -0.000001908 -0.000001974 48 1 0.000002791 -0.000000829 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001451 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 0.000000022 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 65 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00315 0.00342 0.00446 0.00841 Eigenvalues --- 0.00889 0.01049 0.01441 0.01559 0.01650 Eigenvalues --- 0.01807 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02240 0.02243 0.02269 0.02287 0.02430 Eigenvalues --- 0.02487 0.02546 0.02987 0.03350 0.04519 Eigenvalues --- 0.04810 0.04835 0.05167 0.05515 0.05546 Eigenvalues --- 0.05643 0.05990 0.06292 0.06662 0.06868 Eigenvalues --- 0.07619 0.08426 0.08460 0.09449 0.12515 Eigenvalues --- 0.15024 0.15671 0.15758 0.15906 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16042 0.16156 0.16823 0.18497 Eigenvalues --- 0.19347 0.19447 0.20888 0.22052 0.22167 Eigenvalues --- 0.22651 0.22976 0.23398 0.23653 0.23939 Eigenvalues --- 0.24352 0.24678 0.24874 0.24989 0.25035 Eigenvalues --- 0.25098 0.25355 0.25844 0.25937 0.27140 Eigenvalues --- 0.28278 0.29323 0.30214 0.30401 0.30801 Eigenvalues --- 0.31427 0.33296 0.34431 0.34473 0.34536 Eigenvalues --- 0.34666 0.34757 0.34937 0.34986 0.35309 Eigenvalues --- 0.35361 0.35388 0.35424 0.35431 0.35495 Eigenvalues --- 0.35756 0.35932 0.36092 0.36492 0.36971 Eigenvalues --- 0.40394 0.41220 0.42040 0.42072 0.42310 Eigenvalues --- 0.43008 0.43778 0.45377 0.45842 0.46336 Eigenvalues --- 0.46532 0.46915 0.47003 0.47209 0.47404 Eigenvalues --- 0.47818 0.47882 0.49111 0.50868 0.52253 Eigenvalues --- 0.52600 0.53895 0.54276 0.55839 0.59338 Eigenvalues --- 0.64254 0.67579 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.10493469D-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= 2.56380711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 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0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000012 0.000004 NO Predicted change in Energy=-2.979882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980035 6.701042 2 9 0 -2.023376 10.794025 2.825016 3 9 0 2.453632 9.489753 0.045726 4 8 0 1.048728 8.394752 4.496551 5 7 0 1.085628 11.151008 5.101074 6 7 0 2.099159 10.864257 5.943961 7 7 0 2.720105 12.465431 4.470025 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815260 4.274204 11.918044 10 6 0 3.051924 11.679434 5.526758 11 6 0 1.474355 12.097752 4.227891 12 6 0 -0.145479 10.401975 5.141274 13 6 0 -0.085827 9.166864 4.199560 14 6 0 -1.387692 8.318527 4.368459 15 6 0 -1.373737 7.096056 3.443589 16 6 0 -1.518342 7.871262 5.796138 17 6 0 -2.201462 7.295585 8.058543 18 6 0 -0.887476 7.036880 7.762691 19 6 0 3.017582 4.745699 11.214967 20 6 0 0.113073 6.454864 8.663754 21 6 0 -0.089184 6.422538 10.051706 22 6 0 0.858099 5.860030 10.892432 23 6 0 2.036349 5.324094 10.351616 24 6 0 2.254304 5.358991 8.967167 25 6 0 1.297608 5.920746 8.135307 26 6 0 0.057074 9.646512 2.764079 27 6 0 1.197640 9.329746 2.026559 28 6 0 1.341937 9.809633 0.732620 29 6 0 0.382602 10.608166 0.125781 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902509 10.449402 2.143535 32 1 0 4.019779 11.711744 6.008376 33 1 0 0.825626 12.483192 3.454284 34 1 0 0.860966 7.951811 5.348072 35 1 0 -2.244081 8.951521 4.121465 36 1 0 -2.739454 7.102568 8.976081 37 1 0 -0.985678 6.857081 10.482779 38 1 0 0.698379 5.840214 11.965566 39 1 0 3.167639 4.944055 8.553195 40 1 0 1.457867 5.943453 7.062752 41 1 0 1.969172 8.714699 2.472976 42 1 0 0.530394 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972225 11.058489 4.867399 45 1 0 -0.283424 10.075673 6.173363 46 1 0 -0.493027 6.482793 3.647100 47 1 0 -2.268689 6.487753 3.597696 48 1 0 -1.344302 7.409093 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869598 5.494338 2.822013 0.000000 6 N 5.903549 5.169918 6.066638 3.049075 1.349048 7 N 7.600613 5.291528 5.338548 4.400527 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620654 13.038709 8.928112 10.060438 10 C 7.186173 5.817390 5.932484 3.982870 2.080086 11 C 6.561673 3.987716 5.025052 3.737050 1.345318 12 C 4.052624 3.007533 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245057 17 C 1.715362 6.297666 9.523105 4.945674 5.866504 18 C 2.542094 6.307697 8.759632 4.032415 5.282367 19 C 8.185282 11.505858 12.148088 7.894877 9.063118 20 C 3.980492 7.581794 9.431818 4.690863 5.974305 21 C 4.701271 8.664643 10.770022 6.003684 6.946033 22 C 6.075833 9.885869 11.548665 6.882474 7.847678 23 C 6.760517 10.151414 11.123769 6.684768 7.900949 24 C 6.290485 9.250089 9.833364 5.536755 7.061157 25 C 4.973158 7.935803 8.917148 4.407175 6.050384 26 C 5.253350 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645232 3.575218 28 C 7.601751 4.083195 1.345368 4.031754 4.576938 29 C 7.845740 3.620655 2.355084 4.944346 5.053955 30 C 6.922779 2.347202 3.613452 4.795263 4.638892 31 C 5.590266 1.356291 4.072519 3.683150 3.632076 32 H 7.976570 6.891713 6.553110 4.702679 3.121996 33 H 6.739747 3.371362 4.819683 4.225096 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216572 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007183 6.785043 37 H 4.427606 8.672812 11.300085 6.506778 7.189637 38 H 6.778053 10.746992 12.588990 7.901557 8.687678 39 H 7.115988 9.694371 9.672137 5.731793 7.401228 40 H 4.910687 7.321578 7.925053 3.572345 5.577219 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884603 4.509107 2.598153 5.988992 6.016779 43 H 7.363399 2.559503 4.513597 5.765325 5.376939 44 H 4.115157 2.312182 6.119311 3.364116 2.073144 45 H 3.468120 3.841209 6.736669 2.722465 2.044615 46 H 4.222895 4.648065 5.540262 2.598877 5.137939 47 H 3.519453 4.381916 6.627882 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373325 0.000000 9 N 9.058889 11.125133 7.617773 0.000000 10 C 1.321489 1.358154 5.688580 9.811659 0.000000 11 C 2.203812 1.321254 5.611515 11.217228 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270817 4.339004 2.937753 9.936378 4.233195 14 C 4.595767 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157886 10.329808 6.703239 16 C 4.697466 6.389789 1.303871 8.880533 5.955003 17 C 5.975133 7.989155 2.304894 7.760506 7.295624 18 C 5.184263 7.302429 1.376093 6.856753 6.486260 19 C 8.127961 10.255584 6.472094 1.163149 8.968477 20 C 5.548383 7.778875 2.454813 5.389979 6.765627 21 C 6.433606 8.692746 3.724314 4.831485 7.614241 22 C 7.146319 9.399240 4.867688 3.508779 8.213938 23 C 7.079885 9.276817 5.075493 2.592391 8.043693 24 C 6.282658 8.422752 4.238722 3.510132 7.240207 25 C 5.466515 7.634835 2.858027 4.833092 6.560841 26 C 3.970474 4.236543 4.396730 11.259696 4.553492 27 C 4.302732 4.256871 5.161151 11.412797 4.605518 28 C 5.370632 4.787568 6.516201 12.722894 5.422542 29 C 6.071521 5.271224 7.188680 13.818816 6.119105 30 C 5.841230 5.250455 6.664542 13.701313 6.079293 31 C 4.860592 4.753973 5.332191 12.487252 5.347590 32 H 2.100277 2.150284 6.310792 9.501737 1.081547 33 H 3.231305 2.149673 6.098004 12.163907 3.146042 34 H 3.220333 4.959852 1.883494 8.088089 4.327516 35 H 5.083679 6.091979 3.317924 10.926096 6.120786 36 H 6.837853 8.880970 3.348658 7.721339 8.147735 37 H 6.795186 9.018849 4.065618 5.637398 8.007463 38 H 7.966362 10.206078 5.828412 3.488495 9.005216 39 H 6.557328 8.569929 4.881161 3.491464 7.384988 40 H 5.086969 7.131036 2.510439 5.649563 6.148314 41 H 4.084756 4.315101 4.907274 10.598837 4.391763 42 H 7.009721 5.978376 8.265160 14.817330 6.928561 43 H 6.645921 5.945730 7.426262 14.618492 6.865288 44 H 3.260386 3.971234 4.055447 10.893032 4.124815 45 H 2.520157 4.199225 2.741641 9.135514 3.756952 46 H 5.585000 6.840569 2.961150 9.583722 6.565429 47 H 6.613383 7.834644 3.474055 10.542411 7.680087 48 H 6.031487 6.810635 4.159027 11.274091 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158654 4.731509 4.782190 3.914761 4.692839 18 C 6.609500 4.329695 4.227928 3.662465 4.346791 19 C 10.259311 8.881900 8.854026 8.890793 9.230502 20 C 7.305625 5.296640 5.227192 4.916818 5.465515 21 C 8.280672 6.320715 6.463664 6.130269 6.765420 22 C 9.149047 7.396773 7.524671 7.324617 7.873634 23 C 9.148677 7.595585 7.557665 7.515907 7.905022 24 C 8.275261 6.769645 6.534997 6.570472 6.833007 25 C 7.311261 5.579260 5.285951 5.210502 5.525364 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547434 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699759 29 C 4.498676 5.047430 4.346545 5.135825 5.140768 30 C 4.214216 4.366170 3.844328 4.425914 4.669256 31 C 3.565260 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519121 4.804053 5.818810 34 H 4.338188 2.656878 1.921419 2.480038 3.058312 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953383 5.698570 37 H 8.522912 6.465592 6.754530 6.299393 7.053927 38 H 9.981510 8.251831 8.484835 8.258920 8.859734 39 H 8.529411 7.239258 6.882681 7.046284 7.166817 40 H 6.775847 5.112848 4.579436 4.582292 4.737595 41 H 3.843126 3.799798 2.721869 3.875351 3.838898 42 H 5.323021 6.092462 5.430840 6.189789 6.112518 43 H 4.883189 5.049012 4.694394 5.099570 5.382870 44 H 2.734007 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181943 2.750390 4.185518 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206151 4.264378 1.429242 2.797589 24 C 5.531707 4.942656 3.759901 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519828 10.428447 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713689 32 H 6.742783 7.899967 7.000938 8.754357 7.067402 33 H 5.678764 7.567941 7.152581 11.175942 7.999191 34 H 2.422469 4.141950 3.118419 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941766 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882315 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637900 13.545657 9.826043 44 H 3.364404 5.084670 4.956132 9.801097 6.064944 45 H 2.554750 3.868031 3.482113 8.045063 4.412428 46 H 2.756352 4.800022 4.171414 8.521413 5.053213 47 H 2.703750 4.533902 4.422270 9.434099 5.598109 48 H 3.435149 5.727511 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002733 8.953857 7.854232 6.653597 27 C 8.631962 9.526695 9.276598 8.065697 6.996290 28 C 10.018278 10.911243 10.636134 9.404700 8.362128 29 C 10.782674 11.776742 11.628585 10.451182 9.325323 30 C 10.267711 11.364895 11.380583 10.295880 9.077244 31 C 8.911583 10.035202 10.113272 9.079631 7.826274 32 H 7.823542 8.251835 7.974948 7.226950 6.743123 33 H 9.005243 9.959587 10.014576 9.120704 8.074679 34 H 5.036431 5.925832 5.772511 4.664971 3.476286 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289402 4.289694 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577510 7.315503 6.349737 42 H 11.861381 12.843073 12.665590 11.468483 10.366063 43 H 11.001875 12.151920 12.250623 11.211193 9.959056 44 H 7.010624 8.165481 8.485955 7.726763 6.498290 45 H 5.331480 6.429956 6.739187 6.040901 4.859249 46 H 6.417609 7.396500 7.258848 6.092116 4.864799 47 H 6.812396 7.961408 8.093386 7.110751 5.799127 48 H 7.819728 8.912244 8.891409 7.766871 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522108 5.430768 6.214697 7.003703 7.075290 33 H 3.018909 3.481525 3.849928 3.845896 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273246 9.076818 10.449926 11.100010 10.460136 38 H 9.978304 10.545614 11.931032 12.767678 12.311521 39 H 8.081001 8.106304 9.389805 10.529002 10.516393 40 H 5.844096 6.074368 7.418312 8.428363 8.269206 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384311 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954916 4.911323 0.000000 35 H 2.820580 7.100367 4.726620 3.485011 0.000000 36 H 7.826836 8.702816 8.494184 5.181379 5.218364 37 H 9.080456 8.285086 9.183338 5.565406 6.814439 38 H 10.967213 8.999705 10.797559 6.948130 8.936903 39 H 9.378630 7.280375 9.398006 4.963885 8.061435 40 H 7.076273 6.399084 7.495929 2.707383 5.603933 41 H 3.371094 5.068167 4.058596 3.174318 4.530464 42 H 3.392060 7.764010 4.608199 6.933762 6.070017 43 H 2.137565 7.881419 3.954691 6.553470 4.571054 44 H 2.792004 5.162236 2.694243 3.639105 2.571643 45 H 4.094197 4.606680 3.797306 2.549808 3.052570 46 H 4.261733 7.299518 6.146609 2.623856 3.063630 47 H 4.435729 8.523278 6.748380 3.873244 2.518946 48 H 3.082651 7.767275 5.619040 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737209 9.999342 7.254181 5.385841 42 H 11.086353 12.184552 13.838424 11.504244 9.449568 43 H 9.710699 11.110897 13.067712 11.483661 9.191339 44 H 5.971070 7.013166 8.966900 8.252871 6.073591 45 H 4.767250 5.424350 7.242422 6.626231 4.571471 46 H 5.816236 6.863622 8.427885 6.311732 3.970334 47 H 5.433843 7.013336 8.901912 7.516225 5.117625 48 H 6.732683 8.112857 9.909473 8.021022 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524542 6.458495 6.095853 4.759806 4.397126 47 H 4.917697 6.928896 6.018020 4.917783 4.842365 48 H 3.562238 5.191768 4.590870 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372502894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828593233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1344 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2268 195. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 -0.000003208 -0.000002081 2 9 -0.000000475 -0.000001519 -0.000000870 3 9 0.000002316 0.000003051 0.000001465 4 8 0.000000696 0.000000815 0.000000450 5 7 -0.000002127 0.000000811 0.000000937 6 7 -0.000002328 0.000001446 0.000001619 7 7 -0.000003005 0.000002293 0.000002158 8 7 0.000000442 -0.000000980 -0.000000750 9 7 0.000000008 0.000001667 0.000001152 10 6 -0.000002828 0.000002382 0.000002337 11 6 -0.000002435 0.000001319 0.000001430 12 6 -0.000001460 -0.000000347 0.000000120 13 6 0.000000110 -0.000000124 -0.000000105 14 6 0.000000832 -0.000001244 -0.000001067 15 6 0.000002435 -0.000001110 -0.000001338 16 6 0.000000367 -0.000001734 -0.000001246 17 6 -0.000000346 -0.000002825 -0.000001763 18 6 -0.000000024 -0.000001622 -0.000000962 19 6 0.000000021 0.000001108 0.000000811 20 6 -0.000000069 -0.000000867 -0.000000654 21 6 -0.000000834 -0.000001372 -0.000000749 22 6 -0.000000950 -0.000000668 -0.000000223 23 6 -0.000000009 0.000000437 0.000000284 24 6 0.000000755 0.000000960 0.000000348 25 6 0.000000676 0.000000317 0.000000019 26 6 0.000000610 0.000000328 0.000000063 27 6 0.000001280 0.000001513 0.000000691 28 6 0.000001639 0.000001926 0.000000844 29 6 0.000001292 0.000001179 0.000000491 30 6 0.000000560 0.000000032 -0.000000125 31 6 0.000000257 -0.000000386 -0.000000318 32 1 -0.000003141 0.000003147 0.000002870 33 1 -0.000002304 0.000000862 0.000001182 34 1 0.000000594 0.000000503 0.000000156 35 1 0.000000416 -0.000002000 -0.000001422 36 1 -0.000000826 -0.000003478 -0.000002118 37 1 -0.000001473 -0.000002282 -0.000001131 38 1 -0.000001442 -0.000001104 -0.000000354 39 1 0.000001379 0.000001850 0.000000892 40 1 0.000001362 0.000000655 0.000000116 41 1 0.000001587 0.000002098 0.000001002 42 1 0.000001563 0.000001549 0.000000642 43 1 0.000000270 -0.000000575 -0.000000444 44 1 -0.000001897 -0.000001029 -0.000000211 45 1 -0.000001802 -0.000000716 -0.000000037 46 1 0.000002881 -0.000000341 -0.000000926 47 1 0.000002904 -0.000001897 -0.000001964 48 1 0.000002788 -0.000000821 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001452 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 0.000000027 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 66 DE= 4.91D-11 DEPred=-2.98D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00295 0.00331 0.00428 0.00845 Eigenvalues --- 0.00892 0.01055 0.01441 0.01561 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02239 0.02243 0.02269 0.02288 0.02433 Eigenvalues --- 0.02487 0.02543 0.02986 0.03350 0.04521 Eigenvalues --- 0.04803 0.04833 0.05165 0.05517 0.05550 Eigenvalues --- 0.05644 0.05994 0.06297 0.06667 0.06864 Eigenvalues --- 0.07680 0.08426 0.08462 0.09452 0.12525 Eigenvalues --- 0.15065 0.15681 0.15770 0.15907 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16044 0.16158 0.16831 0.18491 Eigenvalues --- 0.19374 0.19450 0.20834 0.22052 0.22174 Eigenvalues --- 0.22651 0.22977 0.23401 0.23653 0.23939 Eigenvalues --- 0.24363 0.24680 0.24874 0.24990 0.25034 Eigenvalues --- 0.25097 0.25356 0.25845 0.25940 0.27177 Eigenvalues --- 0.28275 0.29337 0.30212 0.30408 0.30828 Eigenvalues --- 0.31444 0.33297 0.34435 0.34473 0.34540 Eigenvalues --- 0.34669 0.34772 0.34939 0.34986 0.35309 Eigenvalues --- 0.35361 0.35388 0.35422 0.35431 0.35495 Eigenvalues --- 0.35758 0.35931 0.36089 0.36499 0.36970 Eigenvalues --- 0.40501 0.41243 0.42024 0.42134 0.42306 Eigenvalues --- 0.43030 0.43797 0.45377 0.45844 0.46343 Eigenvalues --- 0.46525 0.46923 0.47013 0.47213 0.47412 Eigenvalues --- 0.47819 0.47882 0.49117 0.50874 0.52304 Eigenvalues --- 0.52578 0.53878 0.54276 0.55846 0.59363 Eigenvalues --- 0.64270 0.67573 1.27029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.40661333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61051259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09635 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 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-0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.434395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701043 2 9 0 -2.023374 10.794032 2.825020 3 9 0 2.453621 9.489738 0.045717 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085635 11.151008 5.101072 6 7 0 2.099161 10.864259 5.943966 7 7 0 2.720121 12.465418 4.470019 8 7 0 -0.528353 7.361668 6.474603 9 7 0 3.815262 4.274207 11.918046 10 6 0 3.051931 11.679428 5.526761 11 6 0 1.474370 12.097743 4.227883 12 6 0 -0.145475 10.401980 5.141273 13 6 0 -0.085827 9.166868 4.199561 14 6 0 -1.387693 8.318534 4.368462 15 6 0 -1.373742 7.096062 3.443592 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201464 7.295582 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017583 4.745702 11.214969 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089201 6.422506 10.051705 22 6 0 0.858083 5.859999 10.892430 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254321 5.359027 8.967172 25 6 0 1.297624 5.920780 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809623 0.732615 29 6 0 0.382595 10.608158 0.125777 30 6 0 -0.760674 10.930799 0.851130 31 6 0 -0.902510 10.449404 2.143535 32 1 0 4.019785 11.711737 6.008382 33 1 0 0.825647 12.483180 3.454270 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244081 8.951529 4.121469 36 1 0 -2.739459 7.102563 8.976080 37 1 0 -0.985709 6.857021 10.482776 38 1 0 0.698349 5.840156 11.965562 39 1 0 3.167669 4.944117 8.553203 40 1 0 1.457896 5.943512 7.062760 41 1 0 1.969166 8.714692 2.472971 42 1 0 0.530385 10.966636 -0.887200 43 1 0 -1.543318 11.551548 0.427777 44 1 0 -0.972219 11.058496 4.867398 45 1 0 -0.283420 10.075679 6.173362 46 1 0 -0.493033 6.482799 3.647100 47 1 0 -2.268694 6.487761 3.597702 48 1 0 -1.344311 7.409099 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410565 3.869598 5.494344 2.822010 0.000000 6 N 5.903553 5.169918 6.066655 3.049078 1.349048 7 N 7.600622 5.291531 5.338552 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345732 12.620655 13.038713 8.928114 10.060437 10 C 7.186178 5.817392 5.932500 3.982868 2.080086 11 C 6.561683 3.987719 5.025051 3.737041 1.345318 12 C 4.052633 3.007531 5.792424 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744851 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924519 4.245058 17 C 1.715362 6.297669 9.523104 4.945676 5.866512 18 C 2.542094 6.307699 8.759632 4.032417 5.282371 19 C 8.185283 11.505859 12.148091 7.894879 9.063118 20 C 3.980493 7.581795 9.431819 4.690865 5.974307 21 C 4.701270 8.664655 10.770035 6.003697 6.946059 22 C 6.075833 9.885879 11.548677 6.882485 7.847700 23 C 6.760518 10.151416 11.123771 6.684770 7.900949 24 C 6.290487 9.250081 9.833354 5.536745 7.061133 25 C 4.973159 7.935793 8.917137 4.407162 6.050358 26 C 5.253352 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590268 1.356292 4.072519 3.683151 3.632079 32 H 7.976574 6.891716 6.553131 4.702679 3.121996 33 H 6.739759 3.371364 4.819671 4.225084 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785053 37 H 4.427605 8.672834 11.300106 6.506800 7.189683 38 H 6.778052 10.747008 12.589009 7.901573 8.687714 39 H 7.115990 9.694355 9.672117 5.731774 7.401187 40 H 4.910690 7.321559 7.925029 3.572315 5.577169 41 H 6.562663 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115169 2.312180 6.119313 3.364116 2.073144 45 H 3.468129 3.841206 6.736672 2.722465 2.044615 46 H 4.222891 4.648064 5.540253 2.598878 5.137938 47 H 3.519443 4.381917 6.627875 3.930629 5.937805 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373320 0.000000 9 N 9.058887 11.125124 7.617774 0.000000 10 C 1.321489 1.358154 5.688576 9.811652 0.000000 11 C 2.203812 1.321254 5.611511 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339001 2.937753 9.936380 4.233196 14 C 4.595768 5.837902 2.467770 10.021155 5.687489 15 C 5.701951 6.829587 3.157888 10.329811 6.703240 16 C 4.697465 6.389788 1.303871 8.880535 5.955002 17 C 5.975138 7.989162 2.304894 7.760507 7.295628 18 C 5.184264 7.302430 1.376093 6.856754 6.486260 19 C 8.127958 10.255576 6.472094 1.163149 8.968470 20 C 5.548383 7.778873 2.454813 5.389980 6.765625 21 C 6.433632 8.692773 3.724317 4.831485 7.614267 22 C 7.146341 9.399262 4.867691 3.508779 8.213960 23 C 7.079883 9.276811 5.075494 2.592391 8.043686 24 C 6.282629 8.422716 4.238720 3.510132 7.240171 25 C 5.466484 7.634799 2.858024 4.833092 6.560805 26 C 3.970482 4.236543 4.396730 11.259698 4.553498 27 C 4.302745 4.256871 5.161150 11.412799 4.605528 28 C 5.370647 4.787572 6.516201 12.722897 5.422556 29 C 6.071533 5.271231 7.188680 13.818819 6.119118 30 C 5.841238 5.250461 6.664541 13.701315 6.079303 31 C 4.860598 4.753977 5.332191 12.487254 5.347596 32 H 2.100277 2.150284 6.310786 9.501727 1.081547 33 H 3.231305 2.149673 6.098001 12.163903 3.146042 34 H 3.220333 4.959843 1.883494 8.088091 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837859 8.880980 3.348658 7.721342 8.147742 37 H 6.795232 9.018900 4.065624 5.637397 8.007512 38 H 7.966399 10.206117 5.828416 3.488495 9.005255 39 H 6.557279 8.569869 4.881158 3.491465 7.384928 40 H 5.086912 7.130973 2.510433 5.649563 6.148250 41 H 4.084770 4.315099 4.907273 10.598840 4.391773 42 H 7.009734 5.978385 8.265160 14.817333 6.928576 43 H 6.645928 5.945737 7.426261 14.618494 6.865297 44 H 3.260384 3.971236 4.055449 10.893034 4.124816 45 H 2.520154 4.199225 2.741641 9.135517 3.756950 46 H 5.585003 6.840562 2.961154 9.583728 6.565428 47 H 6.613385 7.834641 3.474055 10.542413 7.680087 48 H 6.031493 6.810633 4.159030 11.274096 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158663 4.731518 4.782193 3.914760 4.692835 18 C 6.609503 4.329700 4.227931 3.662466 4.346791 19 C 10.259307 8.881903 8.854028 8.890795 9.230505 20 C 7.305626 5.296645 5.227194 4.916819 5.465516 21 C 8.280699 6.320738 6.463677 6.130273 6.765418 22 C 9.149069 7.396792 7.524683 7.324620 7.873632 23 C 9.148674 7.595588 7.557667 7.515908 7.905025 24 C 8.275233 6.769631 6.534988 6.570470 6.833013 25 C 7.311232 5.579243 5.285940 5.210500 5.525371 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557403 2.528983 3.631940 3.689078 28 C 4.179705 4.690366 3.804121 4.784723 4.699754 29 C 4.498678 5.047432 4.346545 5.135823 5.140762 30 C 4.214218 4.366171 3.844328 4.425913 4.669252 31 C 3.565261 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157931 6.591205 7.548029 33 H 1.080685 2.849640 3.519115 4.804050 5.818803 34 H 4.338179 2.656877 1.921419 2.480038 3.058314 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077967 5.685125 5.841083 4.953382 5.698565 37 H 8.522960 6.465631 6.754552 6.299401 7.053923 38 H 9.981547 8.251860 8.484853 8.258926 8.859731 39 H 8.529362 7.239230 6.882664 7.046280 7.166826 40 H 6.775792 5.112812 4.579412 4.582286 4.737607 41 H 3.843120 3.799801 2.721869 3.875349 3.838893 42 H 5.323024 6.092464 5.430840 6.189786 6.112512 43 H 4.883193 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193162 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977924 4.208722 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207846 6.707902 27 C 4.869646 7.216409 6.519829 10.428450 7.313933 28 C 6.130063 8.517351 7.879109 11.761414 8.698706 29 C 6.577017 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646731 9.046244 31 C 4.513044 6.827972 6.574229 11.410094 7.713691 32 H 6.742781 7.899970 7.000936 8.754347 7.067397 33 H 5.678766 7.567952 7.152585 11.175938 7.999192 34 H 2.422469 4.141952 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727792 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657876 6.846730 42 H 7.644974 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364408 5.084680 4.956138 9.801099 6.064949 45 H 2.554752 3.868041 3.482119 8.045066 4.412433 46 H 2.756353 4.800019 4.171415 8.521418 5.053215 47 H 2.703748 4.533894 4.422267 9.434100 5.598106 48 H 3.435149 5.727507 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953859 7.854222 6.653586 27 C 8.631975 9.526707 9.276600 8.065687 6.996279 28 C 10.018290 10.911256 10.636137 9.404690 8.362117 29 C 10.782686 11.776754 11.628587 10.451172 9.325312 30 C 10.267724 11.364906 11.380585 10.295871 9.077234 31 C 8.911595 10.035213 10.113274 9.079622 7.826264 32 H 7.823566 8.251856 7.974940 7.226909 6.743083 33 H 9.005269 9.959609 10.014574 9.120677 8.074652 34 H 5.036443 5.925842 5.772512 4.664962 3.476273 35 H 6.797585 8.063926 8.384218 7.524794 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577513 7.315493 6.349725 42 H 11.861393 12.843085 12.665592 11.468473 10.366052 43 H 11.001887 12.151931 12.250624 11.211184 9.959046 44 H 7.010647 8.165501 8.485959 7.726750 6.498275 45 H 5.331505 6.429977 6.739191 6.040887 4.859232 46 H 6.417607 7.396500 7.258852 6.092125 4.864809 47 H 6.812386 7.961399 8.093386 7.110761 5.799137 48 H 7.819728 8.912245 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430782 6.214714 7.003719 7.075302 33 H 3.018900 3.481512 3.849917 3.845889 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046866 5.008007 5.060573 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076839 10.449948 11.100033 10.460158 38 H 9.978321 10.545632 11.931051 12.767696 12.311539 39 H 8.080984 8.106285 9.389786 10.528984 10.516376 40 H 5.844072 6.074343 7.418289 8.428341 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684564 6.107405 5.411575 46 H 3.330379 3.686407 4.788431 5.494090 5.260588 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968312 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954912 4.911313 0.000000 35 H 2.820579 7.100367 4.726620 3.485011 0.000000 36 H 7.826838 8.702821 8.494198 5.181382 5.218363 37 H 9.080478 8.285134 9.183386 5.565426 6.814447 38 H 10.967230 8.999744 10.797595 6.948145 8.936908 39 H 9.378613 7.280309 9.397960 4.963868 8.061430 40 H 7.076253 6.399016 7.495878 2.707353 5.603926 41 H 3.371094 5.068180 4.058582 3.174318 4.530462 42 H 3.392060 7.764029 4.608193 6.933762 6.070015 43 H 2.137565 7.881429 3.954692 6.553470 4.571053 44 H 2.792004 5.162235 2.694249 3.639105 2.571644 45 H 4.094197 4.606678 3.797308 2.549807 3.052567 46 H 4.261729 7.299519 6.146598 2.623859 3.063630 47 H 4.435728 8.523278 6.748375 3.873245 2.518947 48 H 3.082648 7.767280 5.619031 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962365 2.478615 0.000000 41 H 8.189049 8.737231 9.999361 7.254161 5.385814 42 H 11.086353 12.184574 13.838443 11.504226 9.449546 43 H 9.710700 11.110919 13.067730 11.483644 9.191320 44 H 5.971081 7.013206 8.966929 8.252846 6.073560 45 H 4.767261 5.424392 7.242452 6.626205 4.571434 46 H 5.816233 6.863617 8.427882 6.311745 3.970351 47 H 5.433833 7.013319 8.901900 7.516240 5.117646 48 H 6.732678 8.112855 9.909472 8.021031 5.636724 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540850 7.162933 6.064427 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928890 6.018018 4.917784 4.842364 48 H 3.562236 5.191762 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370614203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826704648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000022 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3193 2701. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2823 1525. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000003243 -0.000002097 2 9 -0.000000440 -0.000001523 -0.000000938 3 9 0.000002345 0.000003054 0.000001431 4 8 0.000000665 0.000000868 0.000000285 5 7 -0.000002151 0.000000832 0.000000920 6 7 -0.000002300 0.000001484 0.000001583 7 7 -0.000002977 0.000002467 0.000002298 8 7 0.000000379 -0.000000983 -0.000000747 9 7 -0.000000059 0.000001720 0.000001093 10 6 -0.000002798 0.000002263 0.000002255 11 6 -0.000002399 0.000001194 0.000001497 12 6 -0.000001568 -0.000000514 0.000000106 13 6 0.000000250 -0.000000006 -0.000000121 14 6 0.000000804 -0.000001369 -0.000000984 15 6 0.000002487 -0.000001031 -0.000001257 16 6 0.000000404 -0.000001688 -0.000001262 17 6 -0.000000498 -0.000002796 -0.000001771 18 6 -0.000000014 -0.000001575 -0.000001056 19 6 -0.000000014 0.000001110 0.000000765 20 6 -0.000000031 -0.000000904 -0.000000522 21 6 -0.000000826 -0.000001364 -0.000000734 22 6 -0.000000693 -0.000000757 -0.000000305 23 6 -0.000000135 0.000000505 0.000000313 24 6 0.000000729 0.000000931 0.000000478 25 6 0.000000765 0.000000238 0.000000034 26 6 0.000000579 0.000000333 0.000000117 27 6 0.000001351 0.000001514 0.000000641 28 6 0.000001578 0.000001914 0.000000960 29 6 0.000001312 0.000001207 0.000000450 30 6 0.000000613 0.000000018 -0.000000156 31 6 0.000000171 -0.000000358 -0.000000238 32 1 -0.000003143 0.000003170 0.000002838 33 1 -0.000002338 0.000000861 0.000001146 34 1 0.000000542 0.000000474 0.000000251 35 1 0.000000391 -0.000001988 -0.000001426 36 1 -0.000000775 -0.000003500 -0.000002105 37 1 -0.000001476 -0.000002228 -0.000001132 38 1 -0.000001434 -0.000001070 -0.000000378 39 1 0.000001341 0.000001830 0.000000898 40 1 0.000001335 0.000000640 0.000000083 41 1 0.000001580 0.000002098 0.000000999 42 1 0.000001551 0.000001548 0.000000658 43 1 0.000000264 -0.000000576 -0.000000453 44 1 -0.000001899 -0.000001014 -0.000000262 45 1 -0.000001789 -0.000000681 0.000000004 46 1 0.000002860 -0.000000344 -0.000000936 47 1 0.000002886 -0.000001928 -0.000001982 48 1 0.000002789 -0.000000833 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 Search for a local minimum. Step number 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 67 DE= -8.87D-11 DEPred=-6.43D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00315 0.00346 0.00448 0.00840 Eigenvalues --- 0.00888 0.01049 0.01439 0.01560 0.01649 Eigenvalues --- 0.01807 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02240 0.02243 0.02271 0.02287 0.02431 Eigenvalues --- 0.02487 0.02548 0.02988 0.03350 0.04520 Eigenvalues --- 0.04811 0.04840 0.05168 0.05515 0.05546 Eigenvalues --- 0.05644 0.05993 0.06303 0.06661 0.06868 Eigenvalues --- 0.07612 0.08427 0.08458 0.09450 0.12512 Eigenvalues --- 0.15004 0.15669 0.15752 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16042 0.16156 0.16811 0.18490 Eigenvalues --- 0.19355 0.19447 0.20905 0.22052 0.22162 Eigenvalues --- 0.22654 0.22975 0.23397 0.23651 0.23940 Eigenvalues --- 0.24353 0.24678 0.24874 0.24988 0.25035 Eigenvalues --- 0.25098 0.25355 0.25844 0.25940 0.27153 Eigenvalues --- 0.28292 0.29329 0.30213 0.30399 0.30817 Eigenvalues --- 0.31421 0.33297 0.34432 0.34473 0.34536 Eigenvalues --- 0.34669 0.34760 0.34939 0.34984 0.35309 Eigenvalues --- 0.35361 0.35388 0.35423 0.35431 0.35496 Eigenvalues --- 0.35758 0.35931 0.36085 0.36494 0.36974 Eigenvalues --- 0.40461 0.41228 0.42055 0.42056 0.42306 Eigenvalues --- 0.43015 0.43783 0.45377 0.45827 0.46345 Eigenvalues --- 0.46527 0.46921 0.47006 0.47211 0.47405 Eigenvalues --- 0.47824 0.47880 0.49076 0.50871 0.52280 Eigenvalues --- 0.52564 0.53868 0.54274 0.55832 0.59352 Eigenvalues --- 0.64229 0.67546 1.27017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.50699045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54483192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.016879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980037 6.701042 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453634 9.489755 0.045727 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085627 11.151009 5.101073 6 7 0 2.099160 10.864259 5.943958 7 7 0 2.720100 12.465437 4.470023 8 7 0 -0.528353 7.361660 6.474600 9 7 0 3.815258 4.274198 11.918044 10 6 0 3.051922 11.679438 5.526755 11 6 0 1.474350 12.097755 4.227891 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085827 9.166864 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373735 7.096054 3.443590 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745695 11.214966 20 6 0 0.113074 6.454864 8.663755 21 6 0 -0.089182 6.422542 10.051707 22 6 0 0.858101 5.860033 10.892432 23 6 0 2.036348 5.324092 10.351616 24 6 0 2.254301 5.358984 8.967166 25 6 0 1.297605 5.920740 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341938 9.809634 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711749 6.008371 33 1 0 0.825620 12.483195 3.454285 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244081 8.951520 4.121464 36 1 0 -2.739453 7.102571 8.976082 37 1 0 -0.985674 6.857089 10.482780 38 1 0 0.698382 5.840220 11.965567 39 1 0 3.167633 4.944043 8.553194 40 1 0 1.457862 5.943444 7.062752 41 1 0 1.969174 8.714700 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551547 0.427777 44 1 0 -0.972226 11.058487 4.867399 45 1 0 -0.283423 10.075673 6.173363 46 1 0 -0.493025 6.482792 3.647101 47 1 0 -2.268687 6.487752 3.597696 48 1 0 -1.344300 7.409092 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869596 5.494336 2.822014 0.000000 6 N 5.903549 5.169917 6.066634 3.049075 1.349048 7 N 7.600612 5.291526 5.338547 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341736 9 N 9.345730 12.620655 13.038710 8.928112 10.060443 10 C 7.186173 5.817388 5.932481 3.982872 2.080086 11 C 6.561671 3.987714 5.025053 3.737053 1.345318 12 C 4.052623 3.007533 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805212 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297665 9.523105 4.945673 5.866504 18 C 2.542094 6.307697 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894877 9.063123 20 C 3.980492 7.581793 9.431818 4.690863 5.974307 21 C 4.701271 8.664642 10.770021 6.003682 6.946032 22 C 6.075833 9.885868 11.548664 6.882472 7.847678 23 C 6.760517 10.151415 11.123769 6.684768 7.900952 24 C 6.290485 9.250091 9.833366 5.536757 7.061164 25 C 4.973157 7.935804 8.917150 4.407177 6.050391 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356292 4.072519 3.683150 3.632075 32 H 7.976571 6.891712 6.553105 4.702681 3.121997 33 H 6.739743 3.371359 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209383 10.602738 6.007183 6.785042 37 H 4.427606 8.672809 11.300082 6.506775 7.189632 38 H 6.778053 10.746991 12.588988 7.901555 8.687677 39 H 7.115988 9.694373 9.672140 5.731797 7.401238 40 H 4.910686 7.321580 7.925056 3.572349 5.577228 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376938 44 H 4.115154 2.312182 6.119311 3.364116 2.073144 45 H 3.468119 3.841210 6.736669 2.722465 2.044616 46 H 4.222896 4.648065 5.540264 2.598877 5.137940 47 H 3.519454 4.381915 6.627882 3.930628 5.937805 48 H 4.645586 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373328 0.000000 9 N 9.058896 11.125141 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811668 0.000000 11 C 2.203812 1.321254 5.611517 11.217235 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701948 6.829592 3.157885 10.329806 6.703240 16 C 4.697467 6.389790 1.303871 8.880534 5.955005 17 C 5.975134 7.989155 2.304894 7.760506 7.295625 18 C 5.184266 7.302431 1.376093 6.856753 6.486263 19 C 8.127967 10.255592 6.472094 1.163149 8.968485 20 C 5.548387 7.778879 2.454813 5.389979 6.765632 21 C 6.433606 8.692747 3.724313 4.831485 7.614242 22 C 7.146321 9.399242 4.867688 3.508779 8.213941 23 C 7.079891 9.276824 5.075493 2.592391 8.043700 24 C 6.282667 8.422763 4.238722 3.510132 7.240219 25 C 5.466523 7.634845 2.858027 4.833092 6.560852 26 C 3.970473 4.236542 4.396730 11.259696 4.553491 27 C 4.302729 4.256871 5.161151 11.412797 4.605516 28 C 5.370629 4.787567 6.516201 12.722894 5.422539 29 C 6.071518 5.271222 7.188680 13.818817 6.119101 30 C 5.841227 5.250452 6.664542 13.701314 6.079290 31 C 4.860590 4.753971 5.332191 12.487253 5.347587 32 H 2.100277 2.150284 6.310796 9.501749 1.081547 33 H 3.231305 2.149673 6.098005 12.163913 3.146042 34 H 3.220334 4.959855 1.883494 8.088090 4.327518 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837854 8.880970 3.348658 7.721339 8.147736 37 H 6.795183 9.018845 4.065617 5.637398 8.007460 38 H 7.966362 10.206078 5.828412 3.488495 9.005217 39 H 6.557340 8.569944 4.881162 3.491464 7.385003 40 H 5.086981 7.131050 2.510440 5.649563 6.148328 41 H 4.084753 4.315102 4.907274 10.598838 4.391762 42 H 7.009718 5.978374 8.265161 14.817331 6.928557 43 H 6.645919 5.945726 7.426261 14.618493 6.865285 44 H 3.260386 3.971233 4.055447 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756952 46 H 5.585000 6.840571 2.961149 9.583720 6.565431 47 H 6.613384 7.834645 3.474054 10.542409 7.680088 48 H 6.031486 6.810635 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731508 4.782189 3.914760 4.692840 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259317 8.881902 8.854027 8.890793 9.230500 20 C 7.305627 5.296641 5.227192 4.916818 5.465514 21 C 8.280671 6.320712 6.463662 6.130268 6.765420 22 C 9.149047 7.396771 7.524670 7.324616 7.873633 23 C 9.148682 7.595586 7.557666 7.515907 7.905020 24 C 8.275270 6.769649 6.534999 6.570472 6.833005 25 C 7.311269 5.579264 5.285953 5.210502 5.525362 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784725 4.699760 29 C 4.498676 5.047430 4.346545 5.135825 5.140768 30 C 4.214214 4.366170 3.844328 4.425914 4.669256 31 C 3.565259 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519123 4.804053 5.818811 34 H 4.338191 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077953 5.685114 5.841079 4.953383 5.698570 37 H 8.522907 6.465588 6.754527 6.299392 7.053928 38 H 9.981509 8.251829 8.484834 8.258920 8.859734 39 H 8.529423 7.239263 6.882684 7.046285 7.166815 40 H 6.775858 5.112854 4.579440 4.582292 4.737593 41 H 3.843128 3.799798 2.721869 3.875352 3.838899 42 H 5.323020 6.092462 5.430839 6.189789 6.112519 43 H 4.883186 5.049011 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827968 6.574226 11.410093 7.713689 32 H 6.742785 7.899969 7.000941 8.754368 7.067408 33 H 5.678764 7.567939 7.152581 11.175946 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364403 5.084667 4.956130 9.801098 6.064944 45 H 2.554751 3.868030 3.482112 8.045064 4.412428 46 H 2.756352 4.800022 4.171413 8.521411 5.053212 47 H 2.703750 4.533903 4.422271 9.434097 5.598108 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970250 9.002732 8.953857 7.854233 6.653598 27 C 8.631961 9.526694 9.276598 8.065699 6.996292 28 C 10.018276 10.911242 10.636135 9.404702 8.362130 29 C 10.782672 11.776741 11.628586 10.451184 9.325324 30 C 10.267710 11.364894 11.380584 10.295882 9.077246 31 C 8.911581 10.035201 10.113272 9.079633 7.826276 32 H 7.823544 8.251839 7.974958 7.226963 6.743135 33 H 9.005241 9.959587 10.014580 9.120711 8.074686 34 H 5.036430 5.925831 5.772511 4.664973 3.476288 35 H 6.797580 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261302 5.278575 5.289401 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577511 7.315505 6.349739 42 H 11.861379 12.843072 12.665590 11.468485 10.366065 43 H 11.001873 12.151919 12.250623 11.211195 9.959057 44 H 7.010621 8.165479 8.485956 7.726766 6.498292 45 H 5.331477 6.429954 6.739189 6.040905 4.859253 46 H 6.417608 7.396499 7.258846 6.092113 4.864797 47 H 6.812397 7.961408 8.093384 7.110749 5.799125 48 H 7.819728 8.912243 8.891407 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003699 7.075287 33 H 3.018911 3.481528 3.849931 3.845898 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197051 37 H 8.273243 9.076815 10.449923 11.100007 10.460133 38 H 9.978302 10.545612 11.931030 12.767676 12.311519 39 H 8.081005 8.106308 9.389808 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954918 4.911326 0.000000 35 H 2.820579 7.100367 4.726618 3.485012 0.000000 36 H 7.826835 8.702818 8.494181 5.181379 5.218364 37 H 9.080453 8.285084 9.183332 5.565404 6.814438 38 H 10.967211 8.999706 10.797557 6.948128 8.936903 39 H 9.378633 7.280393 9.398016 4.963888 8.061436 40 H 7.076276 6.399100 7.495939 2.707387 5.603933 41 H 3.371094 5.068164 4.058600 3.174318 4.530464 42 H 3.392060 7.764006 4.608201 6.933762 6.070017 43 H 2.137565 7.881415 3.954690 6.553470 4.571054 44 H 2.792004 5.162236 2.694241 3.639104 2.571643 45 H 4.094198 4.606681 3.797305 2.549807 3.052571 46 H 4.261733 7.299519 6.146612 2.623855 3.063630 47 H 4.435729 8.523280 6.748380 3.873244 2.518946 48 H 3.082651 7.767275 5.619041 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325111 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737207 9.999340 7.254185 5.385845 42 H 11.086352 12.184549 13.838422 11.504247 9.449571 43 H 9.710698 11.110894 13.067710 11.483664 9.191342 44 H 5.971067 7.013161 8.966897 8.252875 6.073596 45 H 4.767248 5.424344 7.242419 6.626236 4.571476 46 H 5.816236 6.863622 8.427884 6.311729 3.970331 47 H 5.433844 7.013338 8.901913 7.516221 5.117621 48 H 6.732684 8.112857 9.909472 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917782 4.842366 48 H 3.562239 5.191769 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371954637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828044974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000003194 -0.000002034 2 9 -0.000000451 -0.000001523 -0.000000889 3 9 0.000002361 0.000003035 0.000001434 4 8 0.000000692 0.000000806 0.000000479 5 7 -0.000002044 0.000000662 0.000001191 6 7 -0.000002500 0.000001539 0.000001373 7 7 -0.000002708 0.000002371 0.000002198 8 7 0.000000397 -0.000000963 -0.000000769 9 7 0.000000006 0.000001667 0.000001151 10 6 -0.000002895 0.000002367 0.000002376 11 6 -0.000002636 0.000001153 0.000001466 12 6 -0.000001360 -0.000000213 0.000000130 13 6 0.000000083 -0.000000113 -0.000000131 14 6 0.000000842 -0.000001220 -0.000001133 15 6 0.000002431 -0.000001103 -0.000001348 16 6 0.000000537 -0.000001812 -0.000001135 17 6 -0.000000416 -0.000002830 -0.000001727 18 6 0.000000018 -0.000001569 -0.000001141 19 6 -0.000000163 0.000001220 0.000000649 20 6 -0.000000054 -0.000000890 -0.000000604 21 6 -0.000000843 -0.000001385 -0.000000687 22 6 -0.000000858 -0.000000717 -0.000000273 23 6 0.000000105 0.000000373 0.000000356 24 6 0.000000754 0.000000954 0.000000502 25 6 0.000000716 0.000000316 -0.000000023 26 6 0.000000592 0.000000331 0.000000034 27 6 0.000001230 0.000001504 0.000000761 28 6 0.000001645 0.000001917 0.000000858 29 6 0.000001267 0.000001206 0.000000465 30 6 0.000000516 0.000000030 -0.000000054 31 6 0.000000298 -0.000000414 -0.000000329 32 1 -0.000003134 0.000003156 0.000002859 33 1 -0.000002343 0.000000918 0.000001102 34 1 0.000000596 0.000000509 0.000000124 35 1 0.000000414 -0.000002004 -0.000001418 36 1 -0.000000841 -0.000003476 -0.000002117 37 1 -0.000001469 -0.000002292 -0.000001136 38 1 -0.000001458 -0.000001098 -0.000000370 39 1 0.000001358 0.000001868 0.000000880 40 1 0.000001359 0.000000659 0.000000131 41 1 0.000001590 0.000002098 0.000000992 42 1 0.000001570 0.000001552 0.000000623 43 1 0.000000276 -0.000000574 -0.000000450 44 1 -0.000001898 -0.000001047 -0.000000187 45 1 -0.000001797 -0.000000713 -0.000000078 46 1 0.000002881 -0.000000337 -0.000000922 47 1 0.000002904 -0.000001898 -0.000001962 48 1 0.000002787 -0.000000827 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001453 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 0.000000041 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 68 DE= 7.50D-11 DEPred=-1.02D-11 R=-7.38D+00 Trust test=-7.38D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00283 0.00330 0.00424 0.00847 Eigenvalues --- 0.00894 0.01061 0.01439 0.01563 0.01650 Eigenvalues --- 0.01807 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02239 0.02243 0.02271 0.02288 0.02433 Eigenvalues --- 0.02487 0.02545 0.02986 0.03350 0.04521 Eigenvalues --- 0.04801 0.04831 0.05166 0.05517 0.05550 Eigenvalues --- 0.05643 0.05997 0.06284 0.06671 0.06868 Eigenvalues --- 0.07719 0.08426 0.08472 0.09451 0.12533 Eigenvalues --- 0.15073 0.15693 0.15779 0.15908 0.15998 Eigenvalues --- 0.16001 0.16002 0.16002 0.16008 0.16013 Eigenvalues --- 0.16029 0.16046 0.16159 0.16845 0.18481 Eigenvalues --- 0.19386 0.19449 0.20837 0.22052 0.22164 Eigenvalues --- 0.22634 0.22978 0.23404 0.23652 0.23944 Eigenvalues --- 0.24367 0.24679 0.24889 0.24991 0.25033 Eigenvalues --- 0.25099 0.25359 0.25845 0.25949 0.27187 Eigenvalues --- 0.28288 0.29343 0.30216 0.30425 0.30832 Eigenvalues --- 0.31455 0.33300 0.34436 0.34474 0.34539 Eigenvalues --- 0.34663 0.34774 0.34941 0.34988 0.35310 Eigenvalues --- 0.35361 0.35389 0.35423 0.35430 0.35494 Eigenvalues --- 0.35762 0.35932 0.36094 0.36490 0.36974 Eigenvalues --- 0.40436 0.41192 0.42047 0.42124 0.42307 Eigenvalues --- 0.43030 0.43745 0.45377 0.45848 0.46377 Eigenvalues --- 0.46557 0.46937 0.47024 0.47220 0.47414 Eigenvalues --- 0.47826 0.47882 0.49168 0.50889 0.52236 Eigenvalues --- 0.52619 0.53863 0.54288 0.55873 0.59379 Eigenvalues --- 0.64349 0.67587 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.34357209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62358670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 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0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 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0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00071 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.696198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980028 6.701041 2 9 0 -2.023373 10.794038 2.825023 3 9 0 2.453611 9.489729 0.045710 4 8 0 1.048726 8.394755 4.496550 5 7 0 1.085641 11.151004 5.101074 6 7 0 2.099161 10.864254 5.943973 7 7 0 2.720136 12.465404 4.470022 8 7 0 -0.528353 7.361671 6.474603 9 7 0 3.815265 4.274220 11.918049 10 6 0 3.051937 11.679417 5.526769 11 6 0 1.474383 12.097733 4.227882 12 6 0 -0.145473 10.401982 5.141273 13 6 0 -0.085828 9.166869 4.199560 14 6 0 -1.387695 8.318537 4.368462 15 6 0 -1.373747 7.096066 3.443591 16 6 0 -1.518342 7.871268 5.796141 17 6 0 -2.201467 7.295575 8.058540 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017586 4.745712 11.214971 20 6 0 0.113073 6.454867 8.663755 21 6 0 -0.089209 6.422491 10.051703 22 6 0 0.858076 5.859987 10.892429 23 6 0 2.036352 5.324104 10.351620 24 6 0 2.254332 5.359050 8.967175 25 6 0 1.297633 5.920800 8.135314 26 6 0 0.057071 9.646513 2.764077 27 6 0 1.197630 9.329737 2.026551 28 6 0 1.341922 9.809619 0.732610 29 6 0 0.382589 10.608156 0.125774 30 6 0 -0.760677 10.930800 0.851130 31 6 0 -0.902511 10.449407 2.143536 32 1 0 4.019789 11.711723 6.008395 33 1 0 0.825665 12.483170 3.454265 34 1 0 0.860966 7.951817 5.348072 35 1 0 -2.244082 8.951534 4.121471 36 1 0 -2.739462 7.102553 8.976075 37 1 0 -0.985725 6.856992 10.482773 38 1 0 0.698335 5.840132 11.965560 39 1 0 3.167687 4.944154 8.553208 40 1 0 1.457912 5.943543 7.062764 41 1 0 1.969161 8.714687 2.472966 42 1 0 0.530378 10.966633 -0.887203 43 1 0 -1.543321 11.551552 0.427779 44 1 0 -0.972215 11.058501 4.867398 45 1 0 -0.283420 10.075680 6.173361 46 1 0 -0.493037 6.482802 3.647096 47 1 0 -2.268699 6.487765 3.597703 48 1 0 -1.344318 7.409104 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887541 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625051 4.241268 4.794022 0.000000 5 N 5.410571 3.869600 5.494350 2.822007 0.000000 6 N 5.903555 5.169920 6.066668 3.049078 1.349047 7 N 7.600628 5.291536 5.338559 4.400511 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341728 9 N 9.345732 12.620652 13.038715 8.928113 10.060426 10 C 7.186181 5.817396 5.932515 3.982865 2.080086 11 C 6.561691 3.987723 5.025051 3.737033 1.345318 12 C 4.052641 3.007530 5.792427 2.422961 1.441628 13 C 4.016808 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900298 2.440975 3.831055 15 C 3.744846 3.805212 5.650123 2.943415 5.023780 16 C 1.736077 4.198235 7.173792 2.924520 4.245058 17 C 1.715362 6.297671 9.523104 4.945678 5.866516 18 C 2.542094 6.307700 8.759632 4.032418 5.282370 19 C 8.185283 11.505857 12.148092 7.894878 9.063107 20 C 3.980493 7.581795 9.431820 4.690865 5.974303 21 C 4.701270 8.664659 10.770041 6.003703 6.946066 22 C 6.075833 9.885881 11.548683 6.882490 7.847703 23 C 6.760519 10.151414 11.123773 6.684770 7.900940 24 C 6.290488 9.250075 9.833350 5.536739 7.061113 25 C 4.973161 7.935788 8.917132 4.407155 6.050338 26 C 5.253354 2.376715 3.627328 2.356213 2.963614 27 C 6.423285 3.627202 2.350919 2.645233 3.575227 28 C 7.601750 4.083195 1.345368 4.031755 4.576950 29 C 7.845740 3.620655 2.355085 4.944346 5.053966 30 C 6.922782 2.347202 3.613452 4.795263 4.638901 31 C 5.590271 1.356292 4.072519 3.683150 3.632082 32 H 7.976575 6.891720 6.553150 4.702677 3.121996 33 H 6.739770 3.371370 4.819662 4.225075 2.134065 34 H 4.087424 4.771101 5.746019 0.978028 3.216564 35 H 2.857147 2.263695 6.242580 3.360547 4.109057 36 H 2.451842 7.209390 10.602738 6.007188 6.785058 37 H 4.427603 8.672842 11.300116 6.506810 7.189700 38 H 6.778051 10.747013 12.589018 7.901581 8.687723 39 H 7.115992 9.694346 9.672108 5.731763 7.401157 40 H 4.910693 7.321550 7.925017 3.572300 5.577138 41 H 6.562663 4.515304 2.593638 2.245984 3.690962 42 H 8.884603 4.509108 2.598153 5.988993 6.016791 43 H 7.363403 2.559503 4.513597 5.765325 5.376948 44 H 4.115180 2.312179 6.119314 3.364116 2.073145 45 H 3.468135 3.841203 6.736675 2.722466 2.044615 46 H 4.222888 4.648063 5.540247 2.598878 5.137936 47 H 3.519436 4.381918 6.627870 3.930629 5.937804 48 H 4.645575 3.478847 4.927505 3.332813 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410611 6.373312 0.000000 9 N 9.058871 11.125103 7.617774 0.000000 10 C 1.321489 1.358154 5.688567 9.811630 0.000000 11 C 2.203812 1.321254 5.611506 11.217209 2.085850 12 C 2.428251 3.594440 3.341834 9.957992 3.464661 13 C 3.270822 4.338999 2.937753 9.936379 4.233196 14 C 4.595767 5.837901 2.467770 10.021155 5.687488 15 C 5.701951 6.829584 3.157890 10.329816 6.703240 16 C 4.697462 6.389786 1.303871 8.880535 5.954999 17 C 5.975137 7.989165 2.304894 7.760507 7.295628 18 C 5.184259 7.302426 1.376093 6.856754 6.486254 19 C 8.127944 10.255557 6.472095 1.163149 8.968449 20 C 5.548375 7.778864 2.454813 5.389979 6.765614 21 C 6.433635 8.692777 3.724319 4.831484 7.614269 22 C 7.146341 9.399261 4.867692 3.508778 8.213958 23 C 7.079870 9.276794 5.075495 2.592391 8.043668 24 C 6.282603 8.422685 4.238719 3.510132 7.240139 25 C 5.466458 7.634771 2.858023 4.833092 6.560775 26 C 3.970488 4.236544 4.396729 11.259697 4.553503 27 C 4.302755 4.256874 5.161150 11.412800 4.605537 28 C 5.370659 4.787579 6.516200 12.722898 5.422569 29 C 6.071544 5.271241 7.188679 13.818819 6.119131 30 C 5.841246 5.250470 6.664541 13.701314 6.079313 31 C 4.860603 4.753982 5.332190 12.487252 5.347603 32 H 2.100277 2.150284 6.310776 9.501701 1.081547 33 H 3.231305 2.149673 6.097997 12.163890 3.146042 34 H 3.220329 4.959833 1.883494 8.088091 4.327504 35 H 5.083678 6.091980 3.317924 10.926097 6.120787 36 H 6.837859 8.880985 3.348658 7.721342 8.147743 37 H 6.795247 9.018917 4.065626 5.637396 8.007527 38 H 7.966406 10.206125 5.828417 3.488495 9.005261 39 H 6.557243 8.569825 4.881157 3.491465 7.384883 40 H 5.086874 7.130931 2.510431 5.649562 6.148207 41 H 4.084780 4.315098 4.907272 10.598842 4.391781 42 H 7.009746 5.978396 8.265159 14.817334 6.928590 43 H 6.645935 5.945747 7.426261 14.618493 6.865307 44 H 3.260383 3.971238 4.055450 10.893031 4.124816 45 H 2.520151 4.199225 2.741639 9.135514 3.756949 46 H 5.585004 6.840556 2.961157 9.583735 6.565426 47 H 6.613384 7.834639 3.474057 10.542418 7.680086 48 H 6.031496 6.810633 4.159032 11.274102 6.881869 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320396 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808928 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952649 2.505943 1.501793 2.481197 17 C 7.158669 4.731524 4.782196 3.914760 4.692833 18 C 6.609501 4.329702 4.227932 3.662466 4.346791 19 C 10.259293 8.881899 8.854027 8.890796 9.230510 20 C 7.305620 5.296645 5.227194 4.916819 5.465518 21 C 8.280705 6.320746 6.463683 6.130275 6.765418 22 C 9.149071 7.396798 7.524687 7.324622 7.873634 23 C 9.148662 7.595585 7.557667 7.515909 7.905029 24 C 8.275208 6.769620 6.534982 6.570470 6.833020 25 C 7.311209 5.579232 5.285934 5.210499 5.525377 26 C 3.187473 2.502563 1.520227 2.534743 3.002292 27 C 3.547429 3.557404 2.528984 3.631939 3.689074 28 C 4.179706 4.690367 3.804121 4.784721 4.699750 29 C 4.498683 5.047433 4.346545 5.135821 5.140759 30 C 4.214224 4.366171 3.844328 4.425912 4.669250 31 C 3.565264 3.092214 2.557168 3.118703 3.627272 32 H 3.130226 4.451598 5.157931 6.591204 7.548029 33 H 1.080685 2.849641 3.519111 4.804049 5.818799 34 H 4.338171 2.656876 1.921418 2.480038 3.058316 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077974 5.685132 5.841085 4.953382 5.698562 37 H 8.522979 6.465648 6.754563 6.299404 7.053921 38 H 9.981557 8.251871 8.484860 8.258928 8.859731 39 H 8.529327 7.239213 6.882654 7.046279 7.166835 40 H 6.775757 5.112792 4.579399 4.582284 4.737617 41 H 3.843116 3.799803 2.721869 3.875347 3.838890 42 H 5.323029 6.092465 5.430840 6.189785 6.112508 43 H 4.883200 5.049012 4.694394 5.099568 5.382865 44 H 2.734013 1.090654 2.193162 2.815842 4.229580 45 H 3.311112 1.091195 2.181942 2.750388 4.185518 46 H 5.977919 4.208722 2.770425 2.165803 1.092317 47 H 6.773443 4.712939 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032590 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264379 1.429242 2.797591 24 C 5.531706 4.942660 3.759901 2.451800 2.424432 25 C 4.147985 3.760266 2.481772 3.717977 1.402733 26 C 3.850562 6.217656 5.717387 10.207845 6.707902 27 C 4.869645 7.216409 6.519830 10.428450 7.313934 28 C 6.130062 8.517351 7.879109 11.761415 8.698707 29 C 6.577017 8.976598 8.525819 12.817244 9.498398 30 C 5.864121 8.199847 7.934002 12.646730 9.046244 31 C 4.513045 6.827973 6.574229 11.410093 7.713691 32 H 6.742777 7.899967 7.000928 8.754322 7.067384 33 H 5.678767 7.567960 7.152586 11.175926 7.999189 34 H 2.422470 4.141954 3.118422 7.025000 3.714022 35 H 2.120894 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941768 37 H 4.824620 2.747233 2.727793 4.584770 2.162842 38 H 6.863010 5.078579 4.648774 2.672090 3.409155 39 H 6.174811 5.882320 4.631282 2.673367 3.409566 40 H 3.765441 4.026240 2.680697 4.594367 2.152491 41 H 4.890554 7.113835 6.241523 9.657877 6.846730 42 H 7.644974 10.048182 9.605934 13.832884 10.571234 43 H 6.508796 8.762135 8.637902 13.545657 9.826045 44 H 3.364412 5.084689 4.956142 9.801096 6.064951 45 H 2.554752 3.868047 3.482121 8.045062 4.412432 46 H 2.756353 4.800018 4.171416 8.521425 5.053219 47 H 2.703746 4.533888 4.422266 9.434105 5.598108 48 H 3.435149 5.727505 5.398277 10.192262 6.504680 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970270 9.002750 8.953858 7.854217 6.653580 27 C 8.631981 9.526713 9.276600 8.065683 6.996273 28 C 10.018296 10.911261 10.636138 9.404686 8.362111 29 C 10.782692 11.776759 11.628588 10.451168 9.325307 30 C 10.267729 11.364910 11.380585 10.295866 9.077229 31 C 8.911600 10.035217 10.113273 9.079617 7.826259 32 H 7.823566 8.251851 7.974917 7.226872 6.743049 33 H 9.005277 9.959613 10.014564 9.120656 8.074632 34 H 5.036449 5.925847 5.772513 4.664957 3.476267 35 H 6.797586 8.063927 8.384218 7.524793 6.151425 36 H 2.939949 4.261298 5.278580 5.289410 4.289704 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396302 2.145390 1.084699 41 H 8.180971 8.959418 8.577514 7.315488 6.349720 42 H 11.861399 12.843090 12.665592 11.468469 10.366047 43 H 11.001892 12.151935 12.250624 11.211179 9.959041 44 H 7.010656 8.165507 8.485957 7.726740 6.498266 45 H 5.331514 6.429983 6.739189 6.040876 4.859220 46 H 6.417609 7.396503 7.258858 6.092134 4.864818 47 H 6.812382 7.961398 8.093390 7.110769 5.799146 48 H 7.819729 8.912247 8.891418 7.766884 6.490527 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522122 5.430793 6.214730 7.003735 7.075314 33 H 3.018894 3.481503 3.849909 3.845887 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632632 35 H 2.760583 4.046864 5.008005 5.060572 4.100380 36 H 7.271950 8.291980 9.588568 10.018198 9.197054 37 H 8.273278 9.076850 10.449958 11.100042 10.460168 38 H 9.978329 10.545640 11.931060 12.767704 12.311546 39 H 8.080974 8.106276 9.389777 10.528975 10.516367 40 H 5.844061 6.074331 7.418278 8.428331 8.269175 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023862 45 H 3.453018 4.466091 5.684566 6.107405 5.411575 46 H 3.330377 3.686403 4.788425 5.494086 5.260584 47 H 4.010215 4.749817 5.681554 6.005101 5.436759 48 H 2.665497 3.207386 3.968308 4.286389 3.889947 31 32 33 34 35 31 C 0.000000 32 H 6.384326 0.000000 33 H 2.973348 4.161867 0.000000 34 H 4.429092 4.954905 4.911305 0.000000 35 H 2.820579 7.100367 4.726624 3.485011 0.000000 36 H 7.826840 8.702819 8.494208 5.181384 5.218363 37 H 9.080488 8.285147 9.183406 5.565435 6.814450 38 H 10.967237 8.999748 10.797607 6.948151 8.936910 39 H 9.378604 7.280257 9.397928 4.963859 8.061428 40 H 7.076243 6.398969 7.495847 2.707338 5.603924 41 H 3.371094 5.068191 4.058571 3.174318 4.530461 42 H 3.392060 7.764047 4.608191 6.933762 6.070014 43 H 2.137565 7.881441 3.954697 6.553470 4.571053 44 H 2.792003 5.162235 2.694253 3.639104 2.571646 45 H 4.094196 4.606675 3.797310 2.549807 3.052565 46 H 4.261727 7.299517 6.146591 2.623861 3.063630 47 H 4.435727 8.523277 6.748374 3.873247 2.518947 48 H 3.082647 7.767284 5.619028 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325088 0.000000 38 H 4.727491 2.463476 0.000000 39 H 6.303325 4.963164 4.306347 0.000000 40 H 4.756260 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737241 9.999370 7.254151 5.385801 42 H 11.086354 12.184584 13.838451 11.504217 9.449536 43 H 9.710702 11.110928 13.067736 11.483636 9.191310 44 H 5.971091 7.013223 8.966940 8.252830 6.073544 45 H 4.767267 5.424410 7.242463 6.626188 4.571414 46 H 5.816230 6.863617 8.427884 6.311756 3.970364 47 H 5.433827 7.013312 8.901896 7.516253 5.117661 48 H 6.732675 8.112854 9.909474 8.021039 5.636732 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458526 5.948248 4.503274 0.000000 45 H 4.540852 7.162934 6.064426 1.773672 0.000000 46 H 3.524530 6.458482 6.095845 4.759808 4.397127 47 H 4.917689 6.928887 6.018017 4.917786 4.842363 48 H 3.562234 5.191758 4.590863 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370886936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826977461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000030 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3051 1503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2269 253. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 -0.000003267 -0.000002133 2 9 -0.000000417 -0.000001521 -0.000000970 3 9 0.000002365 0.000003057 0.000001413 4 8 0.000000672 0.000000883 0.000000152 5 7 -0.000002139 0.000001064 0.000000724 6 7 -0.000002153 0.000001459 0.000001791 7 7 -0.000003195 0.000002497 0.000002360 8 7 0.000000312 -0.000000952 -0.000000731 9 7 -0.000000085 0.000001743 0.000001068 10 6 -0.000002719 0.000002153 0.000002184 11 6 -0.000002345 0.000001211 0.000001441 12 6 -0.000001685 -0.000000720 0.000000070 13 6 0.000000288 0.000000049 -0.000000132 14 6 0.000000782 -0.000001483 -0.000000908 15 6 0.000002516 -0.000000959 -0.000001186 16 6 0.000000371 -0.000001614 -0.000001379 17 6 -0.000000510 -0.000002748 -0.000001815 18 6 -0.000000008 -0.000001639 -0.000000931 19 6 0.000000115 0.000001020 0.000000872 20 6 -0.000000028 -0.000000905 -0.000000501 21 6 -0.000000831 -0.000001333 -0.000000792 22 6 -0.000000626 -0.000000775 -0.000000325 23 6 -0.000000266 0.000000576 0.000000295 24 6 0.000000715 0.000000938 0.000000435 25 6 0.000000762 0.000000210 0.000000064 26 6 0.000000580 0.000000311 0.000000180 27 6 0.000001454 0.000001515 0.000000553 28 6 0.000001461 0.000001930 0.000001069 29 6 0.000001376 0.000001197 0.000000421 30 6 0.000000678 0.000000011 -0.000000216 31 6 0.000000044 -0.000000316 -0.000000181 32 1 -0.000003145 0.000003183 0.000002834 33 1 -0.000002299 0.000000825 0.000001212 34 1 0.000000519 0.000000436 0.000000348 35 1 0.000000380 -0.000001974 -0.000001423 36 1 -0.000000738 -0.000003519 -0.000002096 37 1 -0.000001492 -0.000002208 -0.000001125 38 1 -0.000001432 -0.000001062 -0.000000377 39 1 0.000001338 0.000001814 0.000000899 40 1 0.000001328 0.000000635 0.000000050 41 1 0.000001575 0.000002101 0.000000998 42 1 0.000001534 0.000001544 0.000000688 43 1 0.000000256 -0.000000577 -0.000000457 44 1 -0.000001907 -0.000000984 -0.000000311 45 1 -0.000001791 -0.000000665 0.000000069 46 1 0.000002851 -0.000000354 -0.000000946 47 1 0.000002877 -0.000001949 -0.000001996 48 1 0.000002791 -0.000000839 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000069 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 69 DE= -1.77D-11 DEPred=-1.70D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00315 0.00352 0.00454 0.00839 Eigenvalues --- 0.00888 0.01049 0.01436 0.01565 0.01649 Eigenvalues --- 0.01807 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02241 0.02243 0.02274 0.02288 0.02430 Eigenvalues --- 0.02487 0.02550 0.02988 0.03350 0.04520 Eigenvalues --- 0.04814 0.04844 0.05168 0.05515 0.05545 Eigenvalues --- 0.05644 0.05996 0.06305 0.06658 0.06862 Eigenvalues --- 0.07609 0.08429 0.08458 0.09450 0.12509 Eigenvalues --- 0.14973 0.15679 0.15749 0.15902 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16028 0.16043 0.16155 0.16809 0.18479 Eigenvalues --- 0.19358 0.19444 0.20916 0.22052 0.22156 Eigenvalues --- 0.22660 0.22977 0.23396 0.23653 0.23937 Eigenvalues --- 0.24352 0.24676 0.24871 0.24988 0.25035 Eigenvalues --- 0.25099 0.25354 0.25844 0.25935 0.27154 Eigenvalues --- 0.28304 0.29333 0.30213 0.30398 0.30809 Eigenvalues --- 0.31421 0.33299 0.34432 0.34471 0.34535 Eigenvalues --- 0.34669 0.34759 0.34940 0.34982 0.35310 Eigenvalues --- 0.35361 0.35389 0.35423 0.35431 0.35497 Eigenvalues --- 0.35758 0.35931 0.36090 0.36496 0.36980 Eigenvalues --- 0.40430 0.41181 0.42038 0.42067 0.42306 Eigenvalues --- 0.43011 0.43792 0.45377 0.45820 0.46370 Eigenvalues --- 0.46532 0.46923 0.47011 0.47213 0.47407 Eigenvalues --- 0.47833 0.47878 0.49071 0.50871 0.52208 Eigenvalues --- 0.52615 0.53883 0.54280 0.55827 0.59364 Eigenvalues --- 0.64221 0.67547 1.26998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.47934367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51198627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 0.00000 0.00000 -0.00001 -0.00001 0.09634 D14 -1.56359 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57986 0.00000 0.00000 0.00002 0.00002 2.57988 D16 0.53032 0.00000 0.00000 0.00002 0.00002 0.53034 D17 1.46811 0.00000 0.00000 0.00002 0.00002 1.46813 D18 -0.67163 0.00000 0.00000 0.00002 0.00002 -0.67160 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00001 -0.00001 3.13394 D28 0.01481 -0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 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0.00000 0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.067161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023377 10.794022 2.825016 3 9 0 2.453636 9.489758 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101073 6 7 0 2.099160 10.864260 5.943956 7 7 0 2.720095 12.465442 4.470024 8 7 0 -0.528352 7.361659 6.474599 9 7 0 3.815256 4.274195 11.918044 10 6 0 3.051920 11.679442 5.526754 11 6 0 1.474346 12.097759 4.227892 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318525 4.368459 15 6 0 -1.373733 7.096053 3.443589 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089178 6.422550 10.051707 22 6 0 0.858105 5.860040 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254296 5.358974 8.967165 25 6 0 1.297601 5.920731 8.135305 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809636 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711754 6.008369 33 1 0 0.825614 12.483199 3.454288 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102572 8.976083 37 1 0 -0.985666 6.857105 10.482781 38 1 0 0.698389 5.840234 11.965568 39 1 0 3.167625 4.944026 8.553193 40 1 0 1.457855 5.943429 7.062750 41 1 0 1.969176 8.714702 2.472978 42 1 0 0.530397 10.966649 -0.887193 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268685 6.487751 3.597695 48 1 0 -1.344297 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869596 5.494335 2.822015 0.000000 6 N 5.903549 5.169916 6.066631 3.049075 1.349048 7 N 7.600611 5.291524 5.338548 4.400533 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620655 13.038711 8.928113 10.060445 10 C 7.186173 5.817387 5.932478 3.982873 2.080086 11 C 6.561669 3.987713 5.025054 3.737056 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894877 9.063125 20 C 3.980492 7.581793 9.431818 4.690863 5.974308 21 C 4.701271 8.664638 10.770018 6.003679 6.946027 22 C 6.075833 9.885865 11.548661 6.882470 7.847674 23 C 6.760517 10.151415 11.123770 6.684768 7.900954 24 C 6.290484 9.250093 9.833369 5.536761 7.061171 25 C 4.973157 7.935807 8.917154 4.407181 6.050399 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976571 6.891710 6.553102 4.702682 3.121996 33 H 6.739740 3.371357 4.819691 4.225103 2.134065 34 H 4.087420 4.771103 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785041 37 H 4.427606 8.672803 11.300076 6.506770 7.189621 38 H 6.778053 10.746986 12.588984 7.901551 8.687669 39 H 7.115987 9.694377 9.672146 5.731802 7.401250 40 H 4.910685 7.321585 7.925063 3.572357 5.577242 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115152 2.312182 6.119311 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222896 4.648066 5.540266 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058900 11.125147 7.617772 0.000000 10 C 1.321489 1.358154 5.688586 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701947 6.829593 3.157885 10.329805 6.703240 16 C 4.697468 6.389791 1.303871 8.880533 5.955006 17 C 5.975135 7.989154 2.304894 7.760505 7.295625 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127971 10.255598 6.472093 1.163149 8.968491 20 C 5.548389 7.778882 2.454813 5.389978 6.765635 21 C 6.433602 8.692742 3.724313 4.831485 7.614238 22 C 7.146318 9.399238 4.867687 3.508779 8.213938 23 C 7.079894 9.276829 5.075493 2.592391 8.043705 24 C 6.282677 8.422775 4.238722 3.510132 7.240231 25 C 5.466534 7.634856 2.858028 4.833092 6.560864 26 C 3.970471 4.236543 4.396730 11.259696 4.553490 27 C 4.302726 4.256872 5.161151 11.412798 4.605514 28 C 5.370626 4.787567 6.516202 12.722895 5.422537 29 C 6.071515 5.271221 7.188680 13.818817 6.119098 30 C 5.841225 5.250450 6.664542 13.701314 6.079288 31 C 4.860589 4.753970 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501756 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146042 34 H 3.220335 4.959858 1.883494 8.088090 4.327521 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837855 8.880969 3.348658 7.721338 8.147736 37 H 6.795173 9.018834 4.065615 5.637398 8.007449 38 H 7.966355 10.206070 5.828411 3.488495 9.005209 39 H 6.557355 8.569962 4.881163 3.491464 7.385022 40 H 5.086998 7.131068 2.510441 5.649563 6.148347 41 H 4.084750 4.315104 4.907274 10.598838 4.391761 42 H 7.009715 5.978372 8.265161 14.817331 6.928554 43 H 6.645917 5.945724 7.426261 14.618493 6.865282 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840574 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474054 10.542408 7.680089 48 H 6.031485 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609501 4.329693 4.227927 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227191 4.916818 5.465514 21 C 8.280666 6.320707 6.463659 6.130267 6.765420 22 C 9.149043 7.396767 7.524668 7.324615 7.873633 23 C 9.148685 7.595586 7.557666 7.515906 7.905019 24 C 8.275279 6.769653 6.535001 6.570473 6.833003 25 C 7.311279 5.579269 5.285956 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689084 28 C 4.179707 4.690362 3.804121 4.784726 4.699761 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425914 4.669257 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519124 4.804054 5.818812 34 H 4.338193 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522895 6.465578 6.754521 6.299389 7.053928 38 H 9.981501 8.251822 8.484829 8.258918 8.859735 39 H 8.529438 7.239271 6.882689 7.046286 7.166812 40 H 6.775874 5.112863 4.579446 4.582294 4.737589 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883185 5.049012 4.694394 5.099570 5.382871 44 H 2.734004 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827967 6.574226 11.410093 7.713689 32 H 6.742787 7.899971 7.000944 8.754375 7.067411 33 H 5.678764 7.567936 7.152580 11.175949 7.999193 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364402 5.084665 4.956129 9.801098 6.064942 45 H 2.554751 3.868028 3.482111 8.045064 4.412427 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435149 5.727512 5.398276 10.192249 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953857 7.854236 6.653602 27 C 8.631958 9.526692 9.276598 8.065702 6.996296 28 C 10.018273 10.911240 10.636135 9.404705 8.362133 29 C 10.782669 11.776738 11.628586 10.451187 9.325327 30 C 10.267707 11.364891 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113272 9.079635 7.826279 32 H 7.823540 8.251837 7.974964 7.226978 6.743149 33 H 9.005235 9.959583 10.014582 9.120719 8.074694 34 H 5.036427 5.925828 5.772511 4.664975 3.476291 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278574 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959397 8.577511 7.315508 6.349743 42 H 11.861376 12.843069 12.665590 11.468488 10.366068 43 H 11.001870 12.151916 12.250623 11.211197 9.959060 44 H 7.010615 8.165475 8.485956 7.726769 6.498296 45 H 5.331471 6.429950 6.739188 6.040909 4.859258 46 H 6.417608 7.396499 7.258844 6.092110 4.864794 47 H 6.812399 7.961409 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214690 7.003695 7.075284 33 H 3.018913 3.481532 3.849935 3.845900 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273237 9.076809 10.449918 11.100002 10.460127 38 H 9.978298 10.545608 11.931026 12.767671 12.311515 39 H 8.081010 8.106313 9.389814 10.529011 10.516401 40 H 5.844105 6.074378 7.418322 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100368 4.726617 3.485012 0.000000 36 H 7.826834 8.702820 8.494178 5.181379 5.218365 37 H 9.080447 8.285073 9.183321 5.565399 6.814436 38 H 10.967207 8.999700 10.797549 6.948125 8.936901 39 H 9.378637 7.280414 9.398030 4.963893 8.061437 40 H 7.076282 6.399120 7.495953 2.707395 5.603935 41 H 3.371094 5.068163 4.058604 3.174318 4.530464 42 H 3.392060 7.764002 4.608203 6.933762 6.070017 43 H 2.137565 7.881412 3.954689 6.553471 4.571054 44 H 2.792004 5.162236 2.694239 3.639104 2.571642 45 H 4.094198 4.606682 3.797304 2.549808 3.052572 46 H 4.261734 7.299521 6.146615 2.623855 3.063630 47 H 4.435729 8.523281 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737201 9.999336 7.254191 5.385852 42 H 11.086352 12.184543 13.838418 11.504253 9.449577 43 H 9.710697 11.110888 13.067706 11.483669 9.191347 44 H 5.971065 7.013151 8.966890 8.252882 6.073604 45 H 4.767247 5.424334 7.242412 6.626244 4.571486 46 H 5.816237 6.863623 8.427884 6.311725 3.970326 47 H 5.433846 7.013342 8.901916 7.516216 5.117615 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524545 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371730506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827820843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000035 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003213 -0.000001988 2 9 -0.000000458 -0.000001525 -0.000000883 3 9 0.000002373 0.000003028 0.000001434 4 8 0.000000760 0.000000798 0.000000484 5 7 -0.000002275 0.000000665 0.000001183 6 7 -0.000002367 0.000001479 0.000001512 7 7 -0.000002702 0.000002253 0.000002336 8 7 0.000000466 -0.000000954 -0.000000911 9 7 -0.000000019 0.000001681 0.000001129 10 6 -0.000002889 0.000002538 0.000002178 11 6 -0.000002441 0.000001218 0.000001413 12 6 -0.000001389 -0.000000277 0.000000092 13 6 0.000000006 -0.000000131 -0.000000112 14 6 0.000000874 -0.000001191 -0.000001109 15 6 0.000002403 -0.000001102 -0.000001345 16 6 0.000000467 -0.000001810 -0.000001161 17 6 -0.000000476 -0.000002807 -0.000001784 18 6 -0.000000057 -0.000001587 -0.000000967 19 6 -0.000000097 0.000001186 0.000000708 20 6 -0.000000048 -0.000000875 -0.000000635 21 6 -0.000000857 -0.000001404 -0.000000645 22 6 -0.000000888 -0.000000703 -0.000000273 23 6 0.000000095 0.000000377 0.000000329 24 6 0.000000770 0.000000946 0.000000511 25 6 0.000000749 0.000000328 -0.000000041 26 6 0.000000592 0.000000319 0.000000046 27 6 0.000001277 0.000001489 0.000000734 28 6 0.000001594 0.000001957 0.000000847 29 6 0.000001287 0.000001188 0.000000478 30 6 0.000000540 0.000000021 -0.000000062 31 6 0.000000259 -0.000000370 -0.000000364 32 1 -0.000003182 0.000003133 0.000002856 33 1 -0.000002378 0.000000929 0.000001093 34 1 0.000000583 0.000000509 0.000000127 35 1 0.000000422 -0.000001998 -0.000001418 36 1 -0.000000839 -0.000003462 -0.000002131 37 1 -0.000001459 -0.000002298 -0.000001133 38 1 -0.000001456 -0.000001094 -0.000000363 39 1 0.000001362 0.000001863 0.000000873 40 1 0.000001362 0.000000651 0.000000116 41 1 0.000001593 0.000002092 0.000001002 42 1 0.000001565 0.000001551 0.000000633 43 1 0.000000275 -0.000000577 -0.000000442 44 1 -0.000001910 -0.000001028 -0.000000186 45 1 -0.000001786 -0.000000729 -0.000000061 46 1 0.000002896 -0.000000343 -0.000000918 47 1 0.000002913 -0.000001893 -0.000001962 48 1 0.000002788 -0.000000825 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001452 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 0.000000039 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 70 DE= -9.09D-13 DEPred=-3.07D-11 R= 2.97D-02 Trust test= 2.97D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00292 0.00332 0.00427 0.00846 Eigenvalues --- 0.00895 0.01060 0.01442 0.01564 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02240 0.02243 0.02273 0.02289 0.02432 Eigenvalues --- 0.02487 0.02549 0.02986 0.03351 0.04521 Eigenvalues --- 0.04803 0.04833 0.05166 0.05518 0.05550 Eigenvalues --- 0.05643 0.05999 0.06281 0.06670 0.06867 Eigenvalues --- 0.07697 0.08425 0.08462 0.09450 0.12534 Eigenvalues --- 0.15073 0.15681 0.15780 0.15909 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16029 0.16043 0.16159 0.16856 0.18469 Eigenvalues --- 0.19390 0.19450 0.20840 0.22052 0.22153 Eigenvalues --- 0.22637 0.22980 0.23406 0.23652 0.23939 Eigenvalues --- 0.24376 0.24681 0.24876 0.24993 0.25034 Eigenvalues --- 0.25096 0.25368 0.25844 0.25941 0.27201 Eigenvalues --- 0.28307 0.29349 0.30222 0.30417 0.30827 Eigenvalues --- 0.31427 0.33302 0.34432 0.34471 0.34539 Eigenvalues --- 0.34666 0.34768 0.34944 0.34988 0.35310 Eigenvalues --- 0.35361 0.35388 0.35422 0.35431 0.35496 Eigenvalues --- 0.35762 0.35933 0.36110 0.36498 0.36982 Eigenvalues --- 0.40398 0.41172 0.42043 0.42146 0.42309 Eigenvalues --- 0.43024 0.43777 0.45378 0.45850 0.46340 Eigenvalues --- 0.46532 0.46915 0.47017 0.47211 0.47418 Eigenvalues --- 0.47829 0.47891 0.49135 0.50887 0.52250 Eigenvalues --- 0.52607 0.53865 0.54301 0.55863 0.59346 Eigenvalues --- 0.64319 0.67584 1.27021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.50145281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62203053D-03 Quartic linear search produced a step of -0.53580. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 0.00000 2.56302 R4 2.54238 0.00000 -0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 -0.00000 0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 -0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 0.00000 2.54228 R9 2.72428 -0.00000 -0.00000 0.00000 -0.00000 2.72428 R10 2.49725 0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 -0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 0.00000 2.49681 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 0.00000 2.93722 R19 2.06104 0.00000 -0.00000 0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 -0.00000 0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 0.00000 2.83798 R25 2.06585 -0.00000 -0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 -0.00000 0.00000 2.06418 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 -0.00000 0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 -0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 -0.00000 0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 -0.00000 0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R38 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 -0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 -0.00000 0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 -0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 -0.00000 0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 -0.00000 0.00000 -0.00000 1.56410 A2 1.85258 0.00000 -0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 -0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 -0.00000 0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 -0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 0.00000 2.15055 A12 1.92765 -0.00000 -0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A14 2.21171 -0.00000 -0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 -0.00000 0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 0.00000 1.90453 A17 1.86471 0.00000 -0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 0.00000 1.93401 A19 1.91802 0.00000 -0.00000 0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 -0.00000 0.00000 -0.00000 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D118 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 -0.00000 0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.518048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980035 6.701042 2 9 0 -2.023376 10.794029 2.825018 3 9 0 2.453626 9.489745 0.045720 4 8 0 1.048727 8.394752 4.496550 5 7 0 1.085633 11.151006 5.101074 6 7 0 2.099159 10.864256 5.943967 7 7 0 2.720116 12.465420 4.470024 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815263 4.274209 11.918045 10 6 0 3.051928 11.679427 5.526763 11 6 0 1.474365 12.097744 4.227888 12 6 0 -0.145477 10.401977 5.141273 13 6 0 -0.085828 9.166865 4.199560 14 6 0 -1.387694 8.318531 4.368460 15 6 0 -1.373742 7.096059 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017584 4.745703 11.214967 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089194 6.422518 10.051705 22 6 0 0.858090 5.860012 10.892431 23 6 0 2.036350 5.324098 10.351617 24 6 0 2.254316 5.359015 8.967170 25 6 0 1.297618 5.920768 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329742 2.026556 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382598 10.608162 0.125779 30 6 0 -0.760672 10.930800 0.851131 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019782 11.711735 6.008384 33 1 0 0.825641 12.483183 3.454276 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951526 4.121467 36 1 0 -2.739456 7.102567 8.976081 37 1 0 -0.985697 6.857044 10.482777 38 1 0 0.698361 5.840179 11.965563 39 1 0 3.167658 4.944095 8.553200 40 1 0 1.457885 5.943491 7.062757 41 1 0 1.969168 8.714695 2.472973 42 1 0 0.530389 10.966642 -0.887197 43 1 0 -1.543317 11.551549 0.427777 44 1 0 -0.972221 11.058493 4.867397 45 1 0 -0.283424 10.075675 6.173361 46 1 0 -0.493032 6.482796 3.647098 47 1 0 -2.268693 6.487757 3.597700 48 1 0 -1.344310 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494342 2.822011 0.000000 6 N 5.903549 5.169919 6.066649 3.049077 1.349048 7 N 7.600617 5.291532 5.338551 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341732 9 N 9.345731 12.620654 13.038710 8.928112 10.060433 10 C 7.186174 5.817393 5.932495 3.982868 2.080086 11 C 6.561678 3.987720 5.025050 3.737044 1.345318 12 C 4.052629 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505858 12.148089 7.894877 9.063114 20 C 3.980493 7.581794 9.431818 4.690864 5.974304 21 C 4.701271 8.664651 10.770030 6.003692 6.946046 22 C 6.075833 9.885875 11.548672 6.882480 7.847688 23 C 6.760518 10.151415 11.123769 6.684768 7.900945 24 C 6.290486 9.250084 9.833357 5.536748 7.061138 25 C 4.973159 7.935797 8.917141 4.407166 6.050365 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601751 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053959 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891717 6.553125 4.702679 3.121996 33 H 6.739754 3.371366 4.819674 4.225088 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216569 35 H 2.857146 2.263694 6.242583 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007185 6.785046 37 H 4.427605 8.672826 11.300098 6.506792 7.189663 38 H 6.778052 10.747002 12.589001 7.901567 8.687697 39 H 7.115990 9.694360 9.672124 5.731781 7.401199 40 H 4.910689 7.321566 7.925037 3.572325 5.577184 41 H 6.562664 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988992 6.016783 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312181 6.119311 3.364116 2.073144 45 H 3.468123 3.841207 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540257 2.598878 5.137938 47 H 3.519447 4.381916 6.627879 3.930628 5.937805 48 H 4.645581 3.478846 4.927514 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058882 11.125121 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811647 0.000000 11 C 2.203812 1.321254 5.611511 11.217220 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270819 4.339002 2.937753 9.936378 4.233196 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157888 10.329811 6.703240 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975132 7.989156 2.304894 7.760506 7.295622 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127954 10.255573 6.472094 1.163149 8.968465 20 C 5.548379 7.778870 2.454813 5.389979 6.765621 21 C 6.433618 8.692758 3.724316 4.831485 7.614252 22 C 7.146328 9.399248 4.867690 3.508778 8.213946 23 C 7.079879 9.276808 5.075494 2.592391 8.043682 24 C 6.282635 8.422724 4.238720 3.510132 7.240179 25 C 5.466491 7.634807 2.858025 4.833092 6.560813 26 C 3.970480 4.236544 4.396730 11.259696 4.553497 27 C 4.302741 4.256872 5.161151 11.412797 4.605525 28 C 5.370642 4.787571 6.516201 12.722894 5.422552 29 C 6.071530 5.271230 7.188680 13.818817 6.119115 30 C 5.841236 5.250461 6.664542 13.701313 6.079301 31 C 4.860597 4.753977 5.332191 12.487252 5.347595 32 H 2.100277 2.150284 6.310785 9.501722 1.081547 33 H 3.231305 2.149673 6.098001 12.163901 3.146042 34 H 3.220331 4.959844 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837852 8.880973 3.348658 7.721341 8.147734 37 H 6.795210 9.018877 4.065622 5.637397 8.007488 38 H 7.966380 10.206097 5.828414 3.488495 9.005234 39 H 6.557293 8.569886 4.881159 3.491465 7.384944 40 H 5.086929 7.130992 2.510435 5.649563 6.148269 41 H 4.084765 4.315099 4.907273 10.598838 4.391769 42 H 7.009731 5.978383 8.265160 14.817331 6.928572 43 H 6.645927 5.945737 7.426262 14.618492 6.865296 44 H 3.260385 3.971235 4.055449 10.893033 4.124815 45 H 2.520155 4.199225 2.741640 9.135515 3.756951 46 H 5.585002 6.840564 2.961153 9.583727 6.565428 47 H 6.613383 7.834643 3.474055 10.542413 7.680087 48 H 6.031492 6.810635 4.159030 11.274096 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158657 4.731513 4.782192 3.914760 4.692838 18 C 6.609499 4.329697 4.227929 3.662465 4.346792 19 C 10.259304 8.881900 8.854027 8.890794 9.230505 20 C 7.305622 5.296642 5.227193 4.916818 5.465517 21 C 8.280686 6.320728 6.463672 6.130272 6.765420 22 C 9.149056 7.396784 7.524678 7.324619 7.873634 23 C 9.148671 7.595585 7.557666 7.515908 7.905025 24 C 8.275239 6.769635 6.534990 6.570471 6.833012 25 C 7.311239 5.579248 5.285943 5.210501 5.525369 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631942 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804052 5.818806 34 H 4.338181 2.656877 1.921419 2.480038 3.058314 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698568 37 H 8.522939 6.465616 6.754544 6.299398 7.053925 38 H 9.981529 8.251848 8.484846 8.258924 8.859733 39 H 8.529376 7.239239 6.882670 7.046282 7.166824 40 H 6.775809 5.112824 4.579420 4.582288 4.737604 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092463 5.430839 6.189788 6.112515 43 H 4.883193 5.049012 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827970 6.574228 11.410093 7.713690 32 H 6.742780 7.899964 7.000932 8.754343 7.067393 33 H 5.678765 7.567946 7.152582 11.175935 7.999189 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364407 5.084676 4.956136 9.801098 6.064947 45 H 2.554750 3.868035 3.482115 8.045064 4.412429 46 H 2.756353 4.800022 4.171416 8.521418 5.053216 47 H 2.703748 4.533898 4.422269 9.434100 5.598108 48 H 3.435149 5.727509 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002740 8.953857 7.854225 6.653589 27 C 8.631970 9.526702 9.276598 8.065690 6.996283 28 C 10.018285 10.911250 10.636135 9.404693 8.362120 29 C 10.782681 11.776749 11.628586 10.451175 9.325316 30 C 10.267719 11.364901 11.380584 10.295874 9.077238 31 C 8.911590 10.035208 10.113272 9.079625 7.826268 32 H 7.823551 8.251841 7.974935 7.226918 6.743092 33 H 9.005256 9.959598 10.014571 9.120684 8.074659 34 H 5.036438 5.925838 5.772511 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577511 7.315496 6.349729 42 H 11.861388 12.843080 12.665590 11.468476 10.366056 43 H 11.001882 12.151927 12.250623 11.211187 9.959049 44 H 7.010638 8.165493 8.485957 7.726754 6.498280 45 H 5.331494 6.429968 6.739189 6.040892 4.859237 46 H 6.417610 7.396502 7.258852 6.092123 4.864807 47 H 6.812390 7.961403 8.093387 7.110758 5.799135 48 H 7.819729 8.912246 8.891413 7.766876 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214709 7.003715 7.075300 33 H 3.018903 3.481516 3.849920 3.845892 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273259 9.076831 10.449939 11.100024 10.460150 38 H 9.978314 10.545624 11.931043 12.767688 12.311532 39 H 8.080990 8.106291 9.389792 10.528990 10.516381 40 H 5.844081 6.074352 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665499 3.207392 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954911 4.911315 0.000000 35 H 2.820580 7.100366 4.726621 3.485011 0.000000 36 H 7.826837 8.702814 8.494191 5.181381 5.218363 37 H 9.080470 8.285110 9.183366 5.565418 6.814444 38 H 10.967223 8.999722 10.797579 6.948139 8.936906 39 H 9.378619 7.280327 9.397973 4.963874 8.061432 40 H 7.076260 6.399036 7.495895 2.707363 5.603929 41 H 3.371094 5.068175 4.058585 3.174318 4.530463 42 H 3.392060 7.764024 4.608196 6.933762 6.070017 43 H 2.137565 7.881428 3.954694 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549808 3.052566 46 H 4.261730 7.299518 6.146602 2.623859 3.063630 47 H 4.435729 8.523278 6.748378 3.873245 2.518947 48 H 3.082649 7.767280 5.619036 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325099 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962364 2.478616 0.000000 41 H 8.189048 8.737222 9.999353 7.254168 5.385824 42 H 11.086353 12.184565 13.838435 11.504232 9.449554 43 H 9.710700 11.110911 13.067723 11.483650 9.191327 44 H 5.971076 7.013191 8.966917 8.252855 6.073571 45 H 4.767254 5.424375 7.242440 6.626214 4.571447 46 H 5.816236 6.863621 8.427885 6.311742 3.970347 47 H 5.433838 7.013326 8.901905 7.516235 5.117640 48 H 6.732681 8.112856 9.909473 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759806 4.397127 47 H 4.917696 6.928894 6.018020 4.917784 4.842364 48 H 3.562239 5.191766 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372435993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828526404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003202 -0.000002082 2 9 -0.000000457 -0.000001522 -0.000000899 3 9 0.000002326 0.000003052 0.000001454 4 8 0.000000682 0.000000850 0.000000363 5 7 -0.000002109 0.000000847 0.000000893 6 7 -0.000002280 0.000001378 0.000001627 7 7 -0.000003054 0.000002333 0.000002209 8 7 0.000000458 -0.000000989 -0.000000716 9 7 -0.000000009 0.000001679 0.000001138 10 6 -0.000002837 0.000002377 0.000002297 11 6 -0.000002404 0.000001325 0.000001438 12 6 -0.000001538 -0.000000396 0.000000126 13 6 0.000000184 -0.000000094 -0.000000094 14 6 0.000000820 -0.000001310 -0.000001041 15 6 0.000002458 -0.000001061 -0.000001309 16 6 0.000000326 -0.000001694 -0.000001243 17 6 -0.000000403 -0.000002841 -0.000001796 18 6 -0.000000030 -0.000001587 -0.000000982 19 6 -0.000000002 0.000001119 0.000000779 20 6 -0.000000062 -0.000000884 -0.000000616 21 6 -0.000000810 -0.000001333 -0.000000723 22 6 -0.000000845 -0.000000701 -0.000000255 23 6 -0.000000071 0.000000470 0.000000293 24 6 0.000000740 0.000000948 0.000000394 25 6 0.000000712 0.000000235 0.000000017 26 6 0.000000590 0.000000322 0.000000084 27 6 0.000001325 0.000001515 0.000000672 28 6 0.000001620 0.000001924 0.000000881 29 6 0.000001300 0.000001193 0.000000477 30 6 0.000000585 0.000000028 -0.000000132 31 6 0.000000211 -0.000000378 -0.000000306 32 1 -0.000003135 0.000003149 0.000002865 33 1 -0.000002308 0.000000848 0.000001185 34 1 0.000000561 0.000000478 0.000000201 35 1 0.000000399 -0.000002007 -0.000001430 36 1 -0.000000808 -0.000003495 -0.000002113 37 1 -0.000001468 -0.000002248 -0.000001131 38 1 -0.000001436 -0.000001077 -0.000000365 39 1 0.000001357 0.000001830 0.000000890 40 1 0.000001348 0.000000644 0.000000105 41 1 0.000001580 0.000002098 0.000001003 42 1 0.000001558 0.000001549 0.000000648 43 1 0.000000266 -0.000000577 -0.000000446 44 1 -0.000001904 -0.000001035 -0.000000221 45 1 -0.000001781 -0.000000685 -0.000000014 46 1 0.000002879 -0.000000345 -0.000000921 47 1 0.000002903 -0.000001903 -0.000001976 48 1 0.000002794 -0.000000827 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001451 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 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 71 DE= -5.73D-11 DEPred=-1.52D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00315 0.00355 0.00454 0.00841 Eigenvalues --- 0.00888 0.01050 0.01442 0.01564 0.01649 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02241 0.02243 0.02274 0.02288 0.02431 Eigenvalues --- 0.02488 0.02552 0.02988 0.03352 0.04520 Eigenvalues --- 0.04813 0.04841 0.05168 0.05516 0.05545 Eigenvalues --- 0.05644 0.05996 0.06302 0.06658 0.06861 Eigenvalues --- 0.07600 0.08428 0.08460 0.09453 0.12513 Eigenvalues --- 0.14998 0.15671 0.15758 0.15904 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16028 0.16041 0.16156 0.16819 0.18486 Eigenvalues --- 0.19360 0.19447 0.20911 0.22052 0.22163 Eigenvalues --- 0.22655 0.22978 0.23398 0.23657 0.23938 Eigenvalues --- 0.24368 0.24678 0.24871 0.24991 0.25035 Eigenvalues --- 0.25099 0.25356 0.25844 0.25933 0.27202 Eigenvalues --- 0.28302 0.29343 0.30222 0.30401 0.30806 Eigenvalues --- 0.31413 0.33300 0.34431 0.34470 0.34537 Eigenvalues --- 0.34670 0.34762 0.34940 0.34984 0.35310 Eigenvalues --- 0.35361 0.35388 0.35420 0.35431 0.35497 Eigenvalues --- 0.35758 0.35931 0.36100 0.36498 0.36981 Eigenvalues --- 0.40452 0.41178 0.42026 0.42108 0.42304 Eigenvalues --- 0.43015 0.43790 0.45378 0.45834 0.46359 Eigenvalues --- 0.46506 0.46911 0.47012 0.47210 0.47404 Eigenvalues --- 0.47822 0.47881 0.49052 0.50872 0.52265 Eigenvalues --- 0.52607 0.53877 0.54290 0.55836 0.59364 Eigenvalues --- 0.64222 0.67536 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.21179047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53902528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.238908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489756 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943956 7 7 0 2.720096 12.465441 4.470021 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815256 4.274194 11.918043 10 6 0 3.051921 11.679443 5.526752 11 6 0 1.474347 12.097758 4.227890 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373733 7.096054 3.443590 16 6 0 -1.518340 7.871262 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089181 6.422544 10.051707 22 6 0 0.858102 5.860034 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254299 5.358979 8.967166 25 6 0 1.297603 5.920736 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341940 9.809634 0.732622 29 6 0 0.382604 10.608166 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711755 6.008367 33 1 0 0.825615 12.483197 3.454285 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739452 7.102574 8.976084 37 1 0 -0.985671 6.857094 10.482781 38 1 0 0.698384 5.840223 11.965568 39 1 0 3.167630 4.944036 8.553194 40 1 0 1.457859 5.943439 7.062751 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530396 10.966647 -0.887193 43 1 0 -1.543315 11.551545 0.427777 44 1 0 -0.972227 11.058487 4.867400 45 1 0 -0.283422 10.075673 6.173363 46 1 0 -0.493023 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597697 48 1 0 -1.344298 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869595 5.494335 2.822015 0.000000 6 N 5.903549 5.169916 6.066631 3.049075 1.349048 7 N 7.600610 5.291524 5.338546 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186172 5.817387 5.932478 3.982873 2.080086 11 C 6.561668 3.987712 5.025053 3.737055 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664641 10.770020 6.003682 6.946032 22 C 6.075833 9.885867 11.548663 6.882472 7.847679 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290485 9.250092 9.833367 5.536759 7.061169 25 C 4.973157 7.935805 8.917152 4.407179 6.050396 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976571 6.891710 6.553102 4.702682 3.121996 33 H 6.739740 3.371357 4.819689 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785041 37 H 4.427606 8.672808 11.300080 6.506774 7.189631 38 H 6.778053 10.746990 12.588987 7.901554 8.687677 39 H 7.115988 9.694375 9.672142 5.731799 7.401245 40 H 4.910686 7.321582 7.925059 3.572352 5.577235 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115151 2.312183 6.119312 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648065 5.540264 2.598876 5.137940 47 H 3.519456 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373331 0.000000 9 N 9.058902 11.125149 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811676 0.000000 11 C 2.203812 1.321254 5.611518 11.217240 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829592 3.157884 10.329804 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989154 2.304894 7.760505 7.295626 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127973 10.255599 6.472093 1.163149 8.968493 20 C 5.548391 7.778883 2.454813 5.389979 6.765636 21 C 6.433608 8.692748 3.724313 4.831485 7.614245 22 C 7.146324 9.399245 4.867688 3.508779 8.213945 23 C 7.079896 9.276831 5.075493 2.592391 8.043707 24 C 6.282674 8.422771 4.238722 3.510132 7.240228 25 C 5.466530 7.634852 2.858027 4.833092 6.560860 26 C 3.970471 4.236542 4.396730 11.259697 4.553490 27 C 4.302727 4.256871 5.161152 11.412798 4.605514 28 C 5.370626 4.787565 6.516202 12.722895 5.422537 29 C 6.071515 5.271220 7.188681 13.818818 6.119098 30 C 5.841225 5.250450 6.664542 13.701314 6.079288 31 C 4.860589 4.753970 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310799 9.501758 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146042 34 H 3.220336 4.959858 1.883495 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837855 8.880969 3.348658 7.721339 8.147737 37 H 6.795182 9.018844 4.065617 5.637398 8.007460 38 H 7.966363 10.206079 5.828411 3.488495 9.005219 39 H 6.557349 8.569955 4.881162 3.491464 7.385015 40 H 5.086990 7.131059 2.510440 5.649563 6.148338 41 H 4.084751 4.315103 4.907274 10.598838 4.391761 42 H 7.009715 5.978371 8.265161 14.817332 6.928554 43 H 6.645917 5.945723 7.426262 14.618494 6.865282 44 H 3.260386 3.971233 4.055447 10.893035 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840572 2.961148 9.583718 6.565431 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031486 6.810635 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731506 4.782189 3.914760 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259322 8.881904 8.854027 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280672 6.320711 6.463662 6.130268 6.765420 22 C 9.149049 7.396771 7.524670 7.324616 7.873632 23 C 9.148686 7.595588 7.557666 7.515906 7.905019 24 C 8.275276 6.769652 6.535000 6.570472 6.833003 25 C 7.311275 5.579266 5.285954 5.210502 5.525361 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699760 29 C 4.498675 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818811 34 H 4.338193 2.656878 1.921419 2.480037 3.058311 35 H 4.872047 2.747355 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522905 6.465585 6.754525 6.299391 7.053928 38 H 9.981509 8.251828 8.484833 8.258919 8.859734 39 H 8.529432 7.239267 6.882686 7.046285 7.166813 40 H 6.775866 5.112858 4.579442 4.582292 4.737590 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323019 6.092462 5.430839 6.189789 6.112519 43 H 4.883184 5.049012 4.694394 5.099570 5.382870 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713689 32 H 6.742787 7.899971 7.000945 8.754377 7.067413 33 H 5.678763 7.567937 7.152581 11.175951 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727792 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826043 44 H 3.364401 5.084664 4.956129 9.801099 6.064943 45 H 2.554751 3.868028 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533904 4.422270 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970250 9.002732 8.953857 7.854235 6.653600 27 C 8.631960 9.526694 9.276598 8.065700 6.996294 28 C 10.018275 10.911242 10.636135 9.404703 8.362131 29 C 10.782671 11.776741 11.628586 10.451185 9.325326 30 C 10.267709 11.364893 11.380584 10.295883 9.077247 31 C 8.911581 10.035200 10.113273 9.079634 7.826277 32 H 7.823547 8.251844 7.974966 7.226974 6.743144 33 H 9.005240 9.959588 10.014583 9.120716 8.074691 34 H 5.036429 5.925830 5.772511 4.664974 3.476289 35 H 6.797580 8.063922 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315506 6.349741 42 H 11.861378 12.843071 12.665591 11.468486 10.366066 43 H 11.001873 12.151919 12.250624 11.211196 9.959058 44 H 7.010619 8.165478 8.485957 7.726767 6.498294 45 H 5.331476 6.429954 6.739189 6.040907 4.859255 46 H 6.417608 7.396498 7.258844 6.092111 4.864795 47 H 6.812397 7.961407 8.093382 7.110746 5.799122 48 H 7.819727 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214690 7.003695 7.075284 33 H 3.018911 3.481530 3.849933 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273241 9.076813 10.449922 11.100006 10.460132 38 H 9.978301 10.545611 11.931029 12.767675 12.311518 39 H 8.081007 8.106310 9.389810 10.529008 10.516398 40 H 5.844101 6.074374 7.418318 8.428368 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788440 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826834 8.702820 8.494178 5.181379 5.218364 37 H 9.080452 8.285084 9.183330 5.565402 6.814438 38 H 10.967210 8.999710 10.797556 6.948127 8.936902 39 H 9.378634 7.280406 9.398024 4.963890 8.061436 40 H 7.076278 6.399111 7.495946 2.707390 5.603934 41 H 3.371094 5.068163 4.058603 3.174318 4.530464 42 H 3.392060 7.764002 4.608201 6.933762 6.070017 43 H 2.137565 7.881412 3.954688 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261733 7.299520 6.146613 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082651 7.767275 5.619041 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737205 9.999339 7.254187 5.385848 42 H 11.086352 12.184547 13.838421 11.504249 9.449573 43 H 9.710697 11.110893 13.067710 11.483666 9.191343 44 H 5.971064 7.013158 8.966895 8.252878 6.073599 45 H 4.767247 5.424342 7.242418 6.626239 4.571480 46 H 5.816237 6.863622 8.427883 6.311726 3.970328 47 H 5.433845 7.013339 8.901913 7.516217 5.117618 48 H 6.732685 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458496 6.095853 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371634569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827724895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2022 950. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2581 477. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000003209 -0.000002040 2 9 -0.000000466 -0.000001521 -0.000000879 3 9 0.000002340 0.000003039 0.000001449 4 8 0.000000711 0.000000821 0.000000483 5 7 -0.000002176 0.000000715 0.000001080 6 7 -0.000002384 0.000001507 0.000001509 7 7 -0.000002823 0.000002328 0.000002218 8 7 0.000000419 -0.000000966 -0.000000799 9 7 -0.000000042 0.000001698 0.000001107 10 6 -0.000002875 0.000002397 0.000002303 11 6 -0.000002464 0.000001229 0.000001447 12 6 -0.000001397 -0.000000309 0.000000115 13 6 0.000000069 -0.000000105 -0.000000116 14 6 0.000000848 -0.000001210 -0.000001098 15 6 0.000002434 -0.000001119 -0.000001340 16 6 0.000000457 -0.000001782 -0.000001186 17 6 -0.000000390 -0.000002837 -0.000001755 18 6 -0.000000035 -0.000001579 -0.000001032 19 6 0.000000113 0.000001054 0.000000893 20 6 -0.000000063 -0.000000876 -0.000000626 21 6 -0.000000837 -0.000001390 -0.000000716 22 6 -0.000000986 -0.000000650 -0.000000221 23 6 -0.000000032 0.000000454 0.000000253 24 6 0.000000767 0.000000956 0.000000341 25 6 0.000000692 0.000000327 -0.000000008 26 6 0.000000598 0.000000327 0.000000060 27 6 0.000001268 0.000001501 0.000000720 28 6 0.000001631 0.000001935 0.000000838 29 6 0.000001282 0.000001188 0.000000482 30 6 0.000000544 0.000000028 -0.000000092 31 6 0.000000270 -0.000000379 -0.000000333 32 1 -0.000003147 0.000003148 0.000002859 33 1 -0.000002342 0.000000898 0.000001125 34 1 0.000000592 0.000000504 0.000000137 35 1 0.000000412 -0.000002003 -0.000001418 36 1 -0.000000831 -0.000003473 -0.000002123 37 1 -0.000001468 -0.000002293 -0.000001132 38 1 -0.000001439 -0.000001112 -0.000000347 39 1 0.000001391 0.000001854 0.000000894 40 1 0.000001367 0.000000659 0.000000123 41 1 0.000001590 0.000002093 0.000000999 42 1 0.000001566 0.000001549 0.000000636 43 1 0.000000274 -0.000000575 -0.000000445 44 1 -0.000001902 -0.000001035 -0.000000201 45 1 -0.000001799 -0.000000726 -0.000000057 46 1 0.000002878 -0.000000340 -0.000000926 47 1 0.000002902 -0.000001898 -0.000001962 48 1 0.000002788 -0.000000823 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003473 RMS 0.000001452 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 0.000000036 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 72 DE= 9.82D-11 DEPred=-6.24D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00287 0.00332 0.00423 0.00846 Eigenvalues --- 0.00894 0.01062 0.01444 0.01566 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02240 0.02243 0.02274 0.02289 0.02433 Eigenvalues --- 0.02487 0.02549 0.02986 0.03352 0.04522 Eigenvalues --- 0.04803 0.04832 0.05166 0.05519 0.05551 Eigenvalues --- 0.05644 0.06000 0.06286 0.06670 0.06870 Eigenvalues --- 0.07709 0.08425 0.08463 0.09451 0.12535 Eigenvalues --- 0.15082 0.15688 0.15780 0.15909 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16028 0.16047 0.16161 0.16855 0.18475 Eigenvalues --- 0.19398 0.19452 0.20826 0.22052 0.22167 Eigenvalues --- 0.22639 0.22979 0.23405 0.23654 0.23939 Eigenvalues --- 0.24381 0.24681 0.24877 0.24994 0.25034 Eigenvalues --- 0.25097 0.25359 0.25846 0.25946 0.27245 Eigenvalues --- 0.28329 0.29358 0.30222 0.30418 0.30834 Eigenvalues --- 0.31434 0.33301 0.34435 0.34471 0.34541 Eigenvalues --- 0.34669 0.34777 0.34943 0.34987 0.35310 Eigenvalues --- 0.35361 0.35388 0.35419 0.35431 0.35497 Eigenvalues --- 0.35762 0.35932 0.36104 0.36498 0.36982 Eigenvalues --- 0.40530 0.41265 0.42029 0.42181 0.42310 Eigenvalues --- 0.43038 0.43797 0.45378 0.45847 0.46345 Eigenvalues --- 0.46485 0.46912 0.47027 0.47217 0.47417 Eigenvalues --- 0.47828 0.47885 0.49106 0.50886 0.52323 Eigenvalues --- 0.52602 0.53856 0.54305 0.55859 0.59384 Eigenvalues --- 0.64299 0.67551 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.20861694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62695911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00002 -0.00002 2.57986 D16 0.53034 -0.00000 0.00000 -0.00002 -0.00002 0.53032 D17 1.46813 -0.00000 0.00000 -0.00002 -0.00002 1.46811 D18 -0.67161 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00071 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.676878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980030 6.701041 2 9 0 -2.023372 10.794037 2.825023 3 9 0 2.453614 9.489731 0.045712 4 8 0 1.048727 8.394754 4.496550 5 7 0 1.085639 11.151006 5.101072 6 7 0 2.099163 10.864257 5.943970 7 7 0 2.720130 12.465409 4.470018 8 7 0 -0.528353 7.361670 6.474603 9 7 0 3.815263 4.274214 11.918049 10 6 0 3.051936 11.679422 5.526763 11 6 0 1.474378 12.097737 4.227881 12 6 0 -0.145473 10.401981 5.141274 13 6 0 -0.085827 9.166868 4.199561 14 6 0 -1.387694 8.318536 4.368463 15 6 0 -1.373745 7.096065 3.443592 16 6 0 -1.518342 7.871268 5.796141 17 6 0 -2.201466 7.295577 8.058541 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017585 4.745708 11.214971 20 6 0 0.113072 6.454866 8.663756 21 6 0 -0.089208 6.422494 10.051704 22 6 0 0.858076 5.859988 10.892430 23 6 0 2.036351 5.324101 10.351620 24 6 0 2.254329 5.359044 8.967175 25 6 0 1.297631 5.920795 8.135314 26 6 0 0.057071 9.646513 2.764077 27 6 0 1.197632 9.329737 2.026552 28 6 0 1.341924 9.809620 0.732611 29 6 0 0.382591 10.608157 0.125776 30 6 0 -0.760676 10.930800 0.851131 31 6 0 -0.902510 10.449406 2.143536 32 1 0 4.019789 11.711730 6.008387 33 1 0 0.825658 12.483173 3.454265 34 1 0 0.860966 7.951817 5.348073 35 1 0 -2.244081 8.951533 4.121471 36 1 0 -2.739462 7.102556 8.976077 37 1 0 -0.985722 6.856997 10.482774 38 1 0 0.698337 5.840136 11.965561 39 1 0 3.167682 4.944145 8.553207 40 1 0 1.457908 5.943536 7.062763 41 1 0 1.969162 8.714687 2.472968 42 1 0 0.530380 10.966634 -0.887202 43 1 0 -1.543319 11.551552 0.427779 44 1 0 -0.972216 11.058499 4.867400 45 1 0 -0.283418 10.075679 6.173362 46 1 0 -0.493036 6.482801 3.647097 47 1 0 -2.268698 6.487764 3.597703 48 1 0 -1.344316 7.409103 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625051 4.241268 4.794022 0.000000 5 N 5.410570 3.869597 5.494348 2.822009 0.000000 6 N 5.903556 5.169918 6.066663 3.049079 1.349048 7 N 7.600627 5.291532 5.338555 4.400514 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345732 12.620653 13.038715 8.928114 10.060431 10 C 7.186182 5.817393 5.932509 3.982867 2.080086 11 C 6.561689 3.987719 5.025051 3.737036 1.345318 12 C 4.052638 3.007530 5.792426 2.422961 1.441628 13 C 4.016807 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900298 2.440976 3.831055 15 C 3.744848 3.805213 5.650124 2.943415 5.023780 16 C 1.736077 4.198235 7.173792 2.924520 4.245058 17 C 1.715362 6.297671 9.523104 4.945677 5.866517 18 C 2.542094 6.307700 8.759633 4.032418 5.282371 19 C 8.185283 11.505858 12.148093 7.894879 9.063112 20 C 3.980493 7.581795 9.431820 4.690865 5.974306 21 C 4.701270 8.664658 10.770040 6.003702 6.946067 22 C 6.075833 9.885881 11.548682 6.882489 7.847705 23 C 6.760519 10.151415 11.123773 6.684770 7.900944 24 C 6.290488 9.250076 9.833351 5.536741 7.061119 25 C 4.973160 7.935789 8.917133 4.407157 6.050345 26 C 5.253353 2.376715 3.627328 2.356214 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575225 28 C 7.601750 4.083195 1.345368 4.031755 4.576948 29 C 7.845740 3.620655 2.355084 4.944346 5.053963 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590270 1.356292 4.072519 3.683151 3.632080 32 H 7.976577 6.891717 6.553142 4.702678 3.121996 33 H 6.739766 3.371365 4.819665 4.225078 2.134065 34 H 4.087424 4.771101 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242580 3.360547 4.109056 36 H 2.451842 7.209389 10.602738 6.007188 6.785058 37 H 4.427604 8.672840 11.300115 6.506808 7.189699 38 H 6.778051 10.747012 12.589017 7.901580 8.687724 39 H 7.115991 9.694348 9.672110 5.731766 7.401166 40 H 4.910692 7.321552 7.925020 3.572303 5.577146 41 H 6.562663 4.515304 2.593638 2.245984 3.690961 42 H 8.884602 4.509108 2.598153 5.988993 6.016788 43 H 7.363402 2.559503 4.513597 5.765325 5.376944 44 H 4.115175 2.312179 6.119315 3.364116 2.073145 45 H 3.468135 3.841205 6.736674 2.722465 2.044615 46 H 4.222889 4.648063 5.540248 2.598878 5.137937 47 H 3.519438 4.381918 6.627871 3.930629 5.937804 48 H 4.645576 3.478847 4.927506 3.332813 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373316 0.000000 9 N 9.058879 11.125114 7.617774 0.000000 10 C 1.321489 1.358154 5.688572 9.811642 0.000000 11 C 2.203812 1.321254 5.611508 11.217216 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464661 13 C 3.270821 4.338999 2.937753 9.936380 4.233196 14 C 4.595768 5.837901 2.467770 10.021155 5.687489 15 C 5.701952 6.829585 3.157890 10.329815 6.703240 16 C 4.697465 6.389787 1.303871 8.880535 5.955002 17 C 5.975140 7.989166 2.304894 7.760507 7.295631 18 C 5.184264 7.302429 1.376093 6.856754 6.486259 19 C 8.127952 10.255567 6.472095 1.163149 8.968460 20 C 5.548380 7.778870 2.454813 5.389980 6.765621 21 C 6.433639 8.692780 3.724318 4.831485 7.614274 22 C 7.146346 9.399266 4.867692 3.508779 8.213964 23 C 7.079877 9.276803 5.075495 2.592391 8.043678 24 C 6.282612 8.422697 4.238719 3.510133 7.240151 25 C 5.466467 7.634781 2.858023 4.833093 6.560786 26 C 3.970485 4.236542 4.396730 11.259698 4.553501 27 C 4.302751 4.256872 5.161150 11.412801 4.605534 28 C 5.370654 4.787575 6.516200 12.722898 5.422563 29 C 6.071539 5.271235 7.188679 13.818820 6.119124 30 C 5.841242 5.250464 6.664541 13.701315 6.079308 31 C 4.860600 4.753978 5.332191 12.487253 5.347599 32 H 2.100277 2.150284 6.310782 9.501715 1.081547 33 H 3.231305 2.149673 6.097998 12.163897 3.146042 34 H 3.220332 4.959838 1.883495 8.088091 4.327508 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837862 8.880986 3.348658 7.721343 8.147746 37 H 6.795248 9.018917 4.065626 5.637397 8.007528 38 H 7.966409 10.206128 5.828417 3.488495 9.005265 39 H 6.557254 8.569840 4.881157 3.491466 7.384898 40 H 5.086886 7.130944 2.510432 5.649563 6.148220 41 H 4.084777 4.315099 4.907273 10.598842 4.391779 42 H 7.009741 5.978389 8.265159 14.817334 6.928583 43 H 6.645931 5.945740 7.426261 14.618494 6.865301 44 H 3.260383 3.971238 4.055449 10.893032 4.124816 45 H 2.520152 4.199225 2.741640 9.135514 3.756949 46 H 5.585004 6.840558 2.961156 9.583733 6.565428 47 H 6.613385 7.834639 3.474056 10.542416 7.680086 48 H 6.031495 6.810632 4.159032 11.274101 6.881868 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808928 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952648 2.505943 1.501793 2.481197 17 C 7.158668 4.731523 4.782195 3.914760 4.692833 18 C 6.609503 4.329702 4.227932 3.662466 4.346791 19 C 10.259300 8.881900 8.854028 8.890796 9.230509 20 C 7.305623 5.296645 5.227194 4.916819 5.465517 21 C 8.280707 6.320744 6.463682 6.130275 6.765418 22 C 9.149074 7.396797 7.524687 7.324622 7.873633 23 C 9.148668 7.595586 7.557667 7.515909 7.905028 24 C 8.275217 6.769622 6.534983 6.570470 6.833018 25 C 7.311217 5.579234 5.285935 5.210499 5.525375 26 C 3.187472 2.502563 1.520227 2.534743 3.002293 27 C 3.547429 3.557404 2.528984 3.631939 3.689075 28 C 4.179705 4.690367 3.804121 4.784721 4.699751 29 C 4.498679 5.047433 4.346545 5.135822 5.140760 30 C 4.214220 4.366171 3.844328 4.425912 4.669251 31 C 3.565261 3.092214 2.557169 3.118703 3.627273 32 H 3.130226 4.451598 5.157931 6.591205 7.548030 33 H 1.080685 2.849640 3.519112 4.804049 5.818799 34 H 4.338175 2.656876 1.921418 2.480038 3.058316 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077973 5.685130 5.841085 4.953382 5.698563 37 H 8.522977 6.465645 6.754561 6.299403 7.053921 38 H 9.981558 8.251869 8.484858 8.258928 8.859731 39 H 8.529338 7.239217 6.882656 7.046279 7.166833 40 H 6.775767 5.112796 4.579402 4.582284 4.737614 41 H 3.843118 3.799802 2.721869 3.875348 3.838891 42 H 5.323025 6.092465 5.430840 6.189785 6.112509 43 H 4.883194 5.049012 4.694394 5.099568 5.382866 44 H 2.734012 1.090654 2.193162 2.815840 4.229579 45 H 3.311112 1.091195 2.181942 2.750389 4.185518 46 H 5.977920 4.208722 2.770425 2.165803 1.092317 47 H 6.773443 4.712938 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814947 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032591 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264379 1.429242 2.797591 24 C 5.531706 4.942660 3.759901 2.451801 2.424432 25 C 4.147985 3.760266 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717387 10.207846 6.707902 27 C 4.869645 7.216409 6.519830 10.428451 7.313934 28 C 6.130062 8.517351 7.879109 11.761416 8.698707 29 C 6.577017 8.976598 8.525819 12.817244 9.498398 30 C 5.864121 8.199847 7.934002 12.646731 9.046244 31 C 4.513044 6.827973 6.574229 11.410094 7.713691 32 H 6.742780 7.899972 7.000934 8.754336 7.067393 33 H 5.678766 7.567958 7.152586 11.175932 7.999191 34 H 2.422470 4.141954 3.118422 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824620 2.747234 2.727793 4.584770 2.162842 38 H 6.863010 5.078579 4.648774 2.672091 3.409156 39 H 6.174811 5.882320 4.631282 2.673367 3.409566 40 H 3.765441 4.026240 2.680696 4.594367 2.152491 41 H 4.890554 7.113835 6.241524 9.657878 6.846731 42 H 7.644974 10.048182 9.605934 13.832884 10.571234 43 H 6.508796 8.762135 8.637902 13.545658 9.826045 44 H 3.364410 5.084685 4.956140 9.801097 6.064949 45 H 2.554753 3.868046 3.482121 8.045063 4.412432 46 H 2.756353 4.800018 4.171416 8.521423 5.053218 47 H 2.703746 4.533890 4.422266 9.434103 5.598107 48 H 3.435149 5.727505 5.398277 10.192261 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970269 9.002749 8.953859 7.854218 6.653581 27 C 8.631980 9.526712 9.276601 8.065684 6.996275 28 C 10.018295 10.911260 10.636138 9.404687 8.362113 29 C 10.782691 11.776758 11.628588 10.451169 9.325308 30 C 10.267728 11.364910 11.380585 10.295868 9.077230 31 C 8.911599 10.035216 10.113273 9.079618 7.826260 32 H 7.823573 8.251859 7.974930 7.226887 6.743063 33 H 9.005277 9.959614 10.014569 9.120663 8.074638 34 H 5.036448 5.925846 5.772513 4.664958 3.476268 35 H 6.797586 8.063927 8.384218 7.524794 6.151425 36 H 2.939949 4.261298 5.278580 5.289410 4.289703 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180970 8.959417 8.577514 7.315489 6.349721 42 H 11.861398 12.843089 12.665593 11.468470 10.366049 43 H 11.001891 12.151934 12.250624 11.211180 9.959042 44 H 7.010653 8.165505 8.485957 7.726742 6.498267 45 H 5.331512 6.429981 6.739189 6.040877 4.859222 46 H 6.417608 7.396502 7.258857 6.092132 4.864815 47 H 6.812383 7.961398 8.093389 7.110767 5.799144 48 H 7.819729 8.912246 8.891416 7.766882 6.490526 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522119 5.430788 6.214723 7.003727 7.075308 33 H 3.018895 3.481506 3.849911 3.845886 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046864 5.008005 5.060572 4.100380 36 H 7.271950 8.291980 9.588567 10.018197 9.197054 37 H 8.273276 9.076848 10.449957 11.100041 10.460166 38 H 9.978327 10.545639 11.931058 12.767703 12.311545 39 H 8.080976 8.106278 9.389779 10.528977 10.516369 40 H 5.844064 6.074333 7.418280 8.428333 8.269178 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734429 3.970802 4.900145 4.951899 4.023863 45 H 3.453018 4.466091 5.684566 6.107405 5.411575 46 H 3.330377 3.686403 4.788427 5.494087 5.260585 47 H 4.010215 4.749818 5.681555 6.005102 5.436760 48 H 2.665497 3.207386 3.968309 4.286390 3.889948 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429092 4.954909 4.911308 0.000000 35 H 2.820579 7.100367 4.726621 3.485011 0.000000 36 H 7.826839 8.702823 8.494205 5.181384 5.218363 37 H 9.080486 8.285150 9.183403 5.565433 6.814450 38 H 10.967236 8.999755 10.797606 6.948150 8.936910 39 H 9.378606 7.280275 9.397937 4.963861 8.061428 40 H 7.076245 6.398985 7.495856 2.707341 5.603925 41 H 3.371094 5.068187 4.058575 3.174318 4.530461 42 H 3.392060 7.764038 4.608190 6.933762 6.070014 43 H 2.137565 7.881434 3.954692 6.553470 4.571053 44 H 2.792004 5.162235 2.694252 3.639104 2.571645 45 H 4.094196 4.606676 3.797310 2.549806 3.052566 46 H 4.261728 7.299518 6.146593 2.623860 3.063630 47 H 4.435728 8.523278 6.748373 3.873246 2.518947 48 H 3.082647 7.767283 5.619027 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325089 0.000000 38 H 4.727492 2.463477 0.000000 39 H 6.303325 4.963165 4.306347 0.000000 40 H 4.756260 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737239 9.999368 7.254154 5.385804 42 H 11.086353 12.184582 13.838450 11.504219 9.449538 43 H 9.710701 11.110926 13.067735 11.483638 9.191312 44 H 5.971086 7.013218 8.966937 8.252833 6.073547 45 H 4.767266 5.424406 7.242461 6.626190 4.571418 46 H 5.816231 6.863617 8.427883 6.311753 3.970361 47 H 5.433828 7.013313 8.901896 7.516249 5.117657 48 H 6.732676 8.112854 9.909473 8.021037 5.636730 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458527 5.948250 4.503275 0.000000 45 H 4.540851 7.162934 6.064427 1.773673 0.000000 46 H 3.524530 6.458483 6.095846 4.759807 4.397127 47 H 4.917690 6.928888 6.018018 4.917785 4.842364 48 H 3.562234 5.191759 4.590864 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370283719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826374199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000029 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2351 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 -0.000003265 -0.000002110 2 9 -0.000000408 -0.000001526 -0.000000974 3 9 0.000002377 0.000003053 0.000001402 4 8 0.000000670 0.000000865 0.000000162 5 7 -0.000002173 0.000000937 0.000000829 6 7 -0.000002222 0.000001520 0.000001689 7 7 -0.000003036 0.000002490 0.000002434 8 7 0.000000342 -0.000000945 -0.000000754 9 7 -0.000000107 0.000001755 0.000001049 10 6 -0.000002735 0.000002190 0.000002145 11 6 -0.000002388 0.000001172 0.000001477 12 6 -0.000001632 -0.000000651 0.000000081 13 6 0.000000298 0.000000058 -0.000000138 14 6 0.000000786 -0.000001475 -0.000000936 15 6 0.000002522 -0.000000963 -0.000001194 16 6 0.000000414 -0.000001645 -0.000001308 17 6 -0.000000569 -0.000002736 -0.000001798 18 6 0.000000008 -0.000001621 -0.000001026 19 6 0.000000055 0.000001057 0.000000820 20 6 0.000000012 -0.000000935 -0.000000436 21 6 -0.000000836 -0.000001327 -0.000000814 22 6 -0.000000603 -0.000000790 -0.000000344 23 6 -0.000000227 0.000000555 0.000000309 24 6 0.000000722 0.000000934 0.000000492 25 6 0.000000745 0.000000221 0.000000053 26 6 0.000000561 0.000000325 0.000000150 27 6 0.000001414 0.000001517 0.000000598 28 6 0.000001497 0.000001910 0.000001067 29 6 0.000001345 0.000001216 0.000000415 30 6 0.000000650 0.000000010 -0.000000176 31 6 0.000000086 -0.000000341 -0.000000182 32 1 -0.000003156 0.000003181 0.000002831 33 1 -0.000002345 0.000000853 0.000001153 34 1 0.000000517 0.000000441 0.000000332 35 1 0.000000379 -0.000001978 -0.000001424 36 1 -0.000000742 -0.000003519 -0.000002093 37 1 -0.000001481 -0.000002216 -0.000001130 38 1 -0.000001431 -0.000001066 -0.000000370 39 1 0.000001337 0.000001817 0.000000902 40 1 0.000001329 0.000000636 0.000000063 41 1 0.000001575 0.000002102 0.000000996 42 1 0.000001539 0.000001547 0.000000672 43 1 0.000000259 -0.000000577 -0.000000461 44 1 -0.000001903 -0.000000986 -0.000000306 45 1 -0.000001788 -0.000000661 0.000000049 46 1 0.000002847 -0.000000350 -0.000000945 47 1 0.000002874 -0.000001949 -0.000001995 48 1 0.000002791 -0.000000841 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001453 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 0.000000061 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 73 DE= -6.46D-11 DEPred=-1.68D-11 R= 3.85D+00 Trust test= 3.85D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00351 0.00454 0.00839 Eigenvalues --- 0.00888 0.01051 0.01440 0.01567 0.01649 Eigenvalues --- 0.01808 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02241 0.02243 0.02276 0.02289 0.02430 Eigenvalues --- 0.02488 0.02554 0.02988 0.03352 0.04520 Eigenvalues --- 0.04815 0.04844 0.05169 0.05517 0.05546 Eigenvalues --- 0.05644 0.05999 0.06309 0.06660 0.06863 Eigenvalues --- 0.07611 0.08428 0.08459 0.09452 0.12515 Eigenvalues --- 0.14988 0.15677 0.15751 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16046 0.16155 0.16821 0.18475 Eigenvalues --- 0.19368 0.19446 0.20926 0.22052 0.22155 Eigenvalues --- 0.22658 0.22977 0.23397 0.23655 0.23938 Eigenvalues --- 0.24366 0.24678 0.24872 0.24991 0.25035 Eigenvalues --- 0.25098 0.25358 0.25844 0.25940 0.27195 Eigenvalues --- 0.28337 0.29350 0.30222 0.30399 0.30812 Eigenvalues --- 0.31418 0.33300 0.34431 0.34470 0.34536 Eigenvalues --- 0.34670 0.34759 0.34943 0.34983 0.35309 Eigenvalues --- 0.35361 0.35388 0.35421 0.35431 0.35499 Eigenvalues --- 0.35760 0.35932 0.36103 0.36496 0.36986 Eigenvalues --- 0.40478 0.41248 0.42047 0.42100 0.42306 Eigenvalues --- 0.43010 0.43789 0.45378 0.45816 0.46350 Eigenvalues --- 0.46499 0.46912 0.47015 0.47209 0.47406 Eigenvalues --- 0.47832 0.47884 0.49065 0.50873 0.52270 Eigenvalues --- 0.52617 0.53865 0.54296 0.55829 0.59364 Eigenvalues --- 0.64213 0.67526 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.91827312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51836120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.556215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023377 10.794022 2.825016 3 9 0 2.453636 9.489758 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101072 6 7 0 2.099160 10.864261 5.943957 7 7 0 2.720096 12.465442 4.470024 8 7 0 -0.528352 7.361659 6.474599 9 7 0 3.815257 4.274195 11.918044 10 6 0 3.051920 11.679442 5.526754 11 6 0 1.474346 12.097758 4.227892 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318525 4.368459 15 6 0 -1.373733 7.096053 3.443589 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422548 10.051707 22 6 0 0.858104 5.860039 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254297 5.358976 8.967165 25 6 0 1.297602 5.920732 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711754 6.008369 33 1 0 0.825615 12.483198 3.454287 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102572 8.976083 37 1 0 -0.985667 6.857102 10.482781 38 1 0 0.698388 5.840231 11.965568 39 1 0 3.167626 4.944029 8.553193 40 1 0 1.457856 5.943431 7.062750 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530396 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268685 6.487751 3.597695 48 1 0 -1.344297 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869596 5.494335 2.822015 0.000000 6 N 5.903549 5.169916 6.066631 3.049075 1.349048 7 N 7.600611 5.291524 5.338547 4.400533 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620655 13.038711 8.928113 10.060446 10 C 7.186172 5.817387 5.932479 3.982873 2.080086 11 C 6.561669 3.987713 5.025054 3.737056 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894878 9.063125 20 C 3.980492 7.581793 9.431818 4.690863 5.974308 21 C 4.701271 8.664639 10.770019 6.003680 6.946028 22 C 6.075833 9.885865 11.548662 6.882470 7.847675 23 C 6.760517 10.151415 11.123770 6.684768 7.900954 24 C 6.290484 9.250093 9.833369 5.536760 7.061170 25 C 4.973157 7.935806 8.917153 4.407180 6.050398 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976571 6.891710 6.553102 4.702682 3.121997 33 H 6.739740 3.371357 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785041 37 H 4.427606 8.672804 11.300077 6.506771 7.189623 38 H 6.778054 10.746987 12.588984 7.901551 8.687671 39 H 7.115987 9.694377 9.672145 5.731802 7.401249 40 H 4.910685 7.321584 7.925062 3.572356 5.577240 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115152 2.312182 6.119311 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540265 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058900 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217239 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021153 5.687491 15 C 5.701948 6.829593 3.157885 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989154 2.304894 7.760505 7.295625 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127971 10.255597 6.472093 1.163149 8.968491 20 C 5.548389 7.778881 2.454813 5.389979 6.765635 21 C 6.433603 8.692743 3.724313 4.831485 7.614239 22 C 7.146319 9.399239 4.867687 3.508779 8.213939 23 C 7.079894 9.276829 5.075493 2.592391 8.043705 24 C 6.282676 8.422773 4.238722 3.510132 7.240230 25 C 5.466533 7.634855 2.858028 4.833092 6.560862 26 C 3.970471 4.236542 4.396730 11.259697 4.553490 27 C 4.302727 4.256872 5.161151 11.412798 4.605514 28 C 5.370626 4.787567 6.516202 12.722895 5.422537 29 C 6.071515 5.271221 7.188680 13.818818 6.119099 30 C 5.841225 5.250451 6.664542 13.701314 6.079288 31 C 4.860589 4.753970 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501756 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146042 34 H 3.220335 4.959858 1.883494 8.088090 4.327520 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837854 8.880969 3.348658 7.721338 8.147736 37 H 6.795174 9.018836 4.065616 5.637398 8.007451 38 H 7.966356 10.206072 5.828411 3.488495 9.005211 39 H 6.557353 8.569960 4.881163 3.491464 7.385020 40 H 5.086996 7.131066 2.510441 5.649563 6.148345 41 H 4.084751 4.315104 4.907274 10.598838 4.391761 42 H 7.009715 5.978372 8.265160 14.817332 6.928554 43 H 6.645917 5.945724 7.426261 14.618493 6.865282 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474054 10.542408 7.680089 48 H 6.031485 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731506 4.782189 3.914761 4.692840 18 C 6.609501 4.329693 4.227927 3.662465 4.346791 19 C 10.259320 8.881903 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280667 6.320708 6.463660 6.130267 6.765420 22 C 9.149044 7.396768 7.524668 7.324615 7.873633 23 C 9.148685 7.595587 7.557666 7.515906 7.905019 24 C 8.275278 6.769653 6.535001 6.570473 6.833003 25 C 7.311277 5.579268 5.285956 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534745 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690362 3.804121 4.784726 4.699761 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425914 4.669257 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522897 6.465579 6.754522 6.299390 7.053928 38 H 9.981503 8.251824 8.484830 8.258919 8.859734 39 H 8.529436 7.239270 6.882688 7.046286 7.166812 40 H 6.775872 5.112862 4.579445 4.582293 4.737590 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883185 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742787 7.899970 7.000944 8.754374 7.067411 33 H 5.678764 7.567936 7.152580 11.175949 7.999193 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364402 5.084665 4.956129 9.801098 6.064943 45 H 2.554751 3.868028 3.482112 8.045064 4.412427 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953857 7.854236 6.653601 27 C 8.631958 9.526692 9.276598 8.065702 6.996295 28 C 10.018274 10.911240 10.636135 9.404705 8.362132 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267707 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113272 9.079635 7.826278 32 H 7.823541 8.251838 7.974963 7.226976 6.743147 33 H 9.005236 9.959584 10.014582 9.120718 8.074693 34 H 5.036427 5.925829 5.772511 4.664975 3.476291 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577511 7.315508 6.349742 42 H 11.861377 12.843069 12.665590 11.468487 10.366067 43 H 11.001871 12.151917 12.250623 11.211197 9.959059 44 H 7.010616 8.165476 8.485956 7.726769 6.498296 45 H 5.331472 6.429951 6.739189 6.040909 4.859257 46 H 6.417608 7.396499 7.258844 6.092110 4.864794 47 H 6.812398 7.961409 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214690 7.003696 7.075284 33 H 3.018912 3.481531 3.849934 3.845900 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273238 9.076810 10.449919 11.100003 10.460128 38 H 9.978299 10.545609 11.931027 12.767672 12.311516 39 H 8.081009 8.106312 9.389813 10.529010 10.516400 40 H 5.844104 6.074377 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100368 4.726618 3.485012 0.000000 36 H 7.826834 8.702819 8.494178 5.181379 5.218365 37 H 9.080448 8.285075 9.183323 5.565399 6.814436 38 H 10.967208 8.999701 10.797551 6.948125 8.936902 39 H 9.378637 7.280412 9.398028 4.963892 8.061437 40 H 7.076281 6.399117 7.495951 2.707394 5.603935 41 H 3.371094 5.068163 4.058604 3.174318 4.530464 42 H 3.392060 7.764002 4.608202 6.933762 6.070017 43 H 2.137565 7.881412 3.954689 6.553470 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549808 3.052572 46 H 4.261734 7.299520 6.146614 2.623855 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999337 7.254190 5.385851 42 H 11.086352 12.184544 13.838419 11.504252 9.449576 43 H 9.710697 11.110889 13.067707 11.483668 9.191346 44 H 5.971065 7.013153 8.966891 8.252881 6.073603 45 H 4.767247 5.424336 7.242413 6.626243 4.571485 46 H 5.816237 6.863623 8.427884 6.311726 3.970327 47 H 5.433846 7.013341 8.901916 7.516217 5.117616 48 H 6.732685 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371655147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827745483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000033 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2938 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003210 -0.000002004 2 9 -0.000000462 -0.000001522 -0.000000884 3 9 0.000002364 0.000003033 0.000001439 4 8 0.000000750 0.000000812 0.000000472 5 7 -0.000002220 0.000000709 0.000001149 6 7 -0.000002366 0.000001446 0.000001529 7 7 -0.000002759 0.000002257 0.000002305 8 7 0.000000447 -0.000000965 -0.000000873 9 7 -0.000000016 0.000001680 0.000001132 10 6 -0.000002888 0.000002524 0.000002208 11 6 -0.000002459 0.000001232 0.000001394 12 6 -0.000001402 -0.000000286 0.000000103 13 6 0.000000020 -0.000000137 -0.000000113 14 6 0.000000872 -0.000001199 -0.000001102 15 6 0.000002405 -0.000001099 -0.000001343 16 6 0.000000454 -0.000001793 -0.000001181 17 6 -0.000000447 -0.000002817 -0.000001777 18 6 -0.000000048 -0.000001586 -0.000000966 19 6 -0.000000036 0.000001149 0.000000761 20 6 -0.000000058 -0.000000873 -0.000000642 21 6 -0.000000860 -0.000001396 -0.000000666 22 6 -0.000000932 -0.000000682 -0.000000243 23 6 0.000000065 0.000000394 0.000000311 24 6 0.000000778 0.000000948 0.000000442 25 6 0.000000730 0.000000332 -0.000000038 26 6 0.000000598 0.000000319 0.000000054 27 6 0.000001284 0.000001491 0.000000720 28 6 0.000001594 0.000001955 0.000000847 29 6 0.000001293 0.000001185 0.000000481 30 6 0.000000547 0.000000022 -0.000000074 31 6 0.000000252 -0.000000370 -0.000000363 32 1 -0.000003169 0.000003133 0.000002861 33 1 -0.000002360 0.000000914 0.000001116 34 1 0.000000581 0.000000505 0.000000136 35 1 0.000000421 -0.000001999 -0.000001418 36 1 -0.000000835 -0.000003465 -0.000002131 37 1 -0.000001458 -0.000002293 -0.000001130 38 1 -0.000001448 -0.000001094 -0.000000359 39 1 0.000001367 0.000001855 0.000000879 40 1 0.000001363 0.000000648 0.000000118 41 1 0.000001592 0.000002093 0.000001002 42 1 0.000001564 0.000001550 0.000000637 43 1 0.000000274 -0.000000577 -0.000000443 44 1 -0.000001909 -0.000001034 -0.000000187 45 1 -0.000001788 -0.000000724 -0.000000056 46 1 0.000002896 -0.000000344 -0.000000919 47 1 0.000002913 -0.000001894 -0.000001963 48 1 0.000002788 -0.000000826 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001452 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 0.000000032 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 74 DE= 1.46D-11 DEPred=-2.56D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00299 0.00333 0.00428 0.00846 Eigenvalues --- 0.00894 0.01059 0.01447 0.01566 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02240 0.02243 0.02275 0.02290 0.02432 Eigenvalues --- 0.02488 0.02552 0.02987 0.03353 0.04521 Eigenvalues --- 0.04805 0.04834 0.05167 0.05519 0.05550 Eigenvalues --- 0.05644 0.06001 0.06283 0.06668 0.06867 Eigenvalues --- 0.07681 0.08425 0.08459 0.09451 0.12536 Eigenvalues --- 0.15071 0.15674 0.15781 0.15910 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16027 0.16046 0.16159 0.16866 0.18471 Eigenvalues --- 0.19394 0.19451 0.20850 0.22052 0.22154 Eigenvalues --- 0.22637 0.22980 0.23405 0.23654 0.23937 Eigenvalues --- 0.24384 0.24681 0.24873 0.24996 0.25034 Eigenvalues --- 0.25096 0.25366 0.25844 0.25940 0.27243 Eigenvalues --- 0.28339 0.29366 0.30227 0.30414 0.30823 Eigenvalues --- 0.31422 0.33303 0.34432 0.34471 0.34540 Eigenvalues --- 0.34668 0.34768 0.34946 0.34988 0.35309 Eigenvalues --- 0.35361 0.35388 0.35420 0.35431 0.35498 Eigenvalues --- 0.35763 0.35933 0.36115 0.36499 0.36986 Eigenvalues --- 0.40455 0.41260 0.42060 0.42167 0.42309 Eigenvalues --- 0.43025 0.43794 0.45378 0.45854 0.46308 Eigenvalues --- 0.46500 0.46907 0.47020 0.47212 0.47417 Eigenvalues --- 0.47827 0.47895 0.49120 0.50886 0.52316 Eigenvalues --- 0.52620 0.53870 0.54309 0.55858 0.59349 Eigenvalues --- 0.64285 0.67563 1.27061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.48853464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61354641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000028 0.000004 NO Predicted change in Energy=-1.281754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701042 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453620 9.489738 0.045716 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085636 11.151006 5.101073 6 7 0 2.099161 10.864257 5.943968 7 7 0 2.720124 12.465415 4.470020 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815263 4.274212 11.918047 10 6 0 3.051932 11.679425 5.526762 11 6 0 1.474372 12.097741 4.227883 12 6 0 -0.145475 10.401980 5.141274 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745706 11.214969 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089201 6.422506 10.051704 22 6 0 0.858083 5.860000 10.892430 23 6 0 2.036351 5.324099 10.351619 24 6 0 2.254323 5.359030 8.967172 25 6 0 1.297625 5.920782 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760674 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019786 11.711733 6.008384 33 1 0 0.825650 12.483178 3.454270 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951530 4.121469 36 1 0 -2.739460 7.102560 8.976078 37 1 0 -0.985710 6.857020 10.482776 38 1 0 0.698349 5.840157 11.965562 39 1 0 3.167671 4.944121 8.553203 40 1 0 1.457897 5.943514 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530384 10.966638 -0.887200 43 1 0 -1.543318 11.551550 0.427778 44 1 0 -0.972219 11.058496 4.867399 45 1 0 -0.283420 10.075678 6.173362 46 1 0 -0.493034 6.482799 3.647098 47 1 0 -2.268695 6.487761 3.597701 48 1 0 -1.344313 7.409100 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410566 3.869598 5.494345 2.822010 0.000000 6 N 5.903553 5.169919 6.066656 3.049078 1.349048 7 N 7.600623 5.291532 5.338552 4.400517 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620653 13.038713 8.928113 10.060433 10 C 7.186179 5.817393 5.932501 3.982867 2.080086 11 C 6.561684 3.987719 5.025050 3.737040 1.345318 12 C 4.052634 3.007531 5.792425 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245058 17 C 1.715362 6.297669 9.523104 4.945676 5.866513 18 C 2.542094 6.307699 8.759632 4.032417 5.282370 19 C 8.185283 11.505858 12.148091 7.894878 9.063114 20 C 3.980493 7.581794 9.431819 4.690865 5.974305 21 C 4.701270 8.664655 10.770035 6.003697 6.946058 22 C 6.075833 9.885878 11.548677 6.882485 7.847697 23 C 6.760519 10.151415 11.123771 6.684769 7.900945 24 C 6.290487 9.250080 9.833354 5.536744 7.061129 25 C 4.973160 7.935793 8.917137 4.407161 6.050355 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590269 1.356292 4.072519 3.683151 3.632079 32 H 7.976574 6.891717 6.553133 4.702678 3.121996 33 H 6.739761 3.371365 4.819669 4.225083 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216568 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785053 37 H 4.427605 8.672833 11.300106 6.506800 7.189682 38 H 6.778052 10.747007 12.589009 7.901573 8.687711 39 H 7.115991 9.694354 9.672117 5.731773 7.401183 40 H 4.910691 7.321559 7.925028 3.572314 5.577165 41 H 6.562663 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115170 2.312180 6.119313 3.364116 2.073145 45 H 3.468130 3.841206 6.736672 2.722465 2.044615 46 H 4.222891 4.648064 5.540253 2.598878 5.137938 47 H 3.519442 4.381917 6.627875 3.930629 5.937804 48 H 4.645579 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373318 0.000000 9 N 9.058881 11.125118 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811645 0.000000 11 C 2.203812 1.321254 5.611510 11.217219 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270820 4.339000 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021155 5.687489 15 C 5.701951 6.829586 3.157888 10.329813 6.703240 16 C 4.697465 6.389787 1.303871 8.880535 5.955002 17 C 5.975137 7.989162 2.304894 7.760507 7.295628 18 C 5.184263 7.302429 1.376093 6.856754 6.486259 19 C 8.127954 10.255571 6.472095 1.163149 8.968464 20 C 5.548381 7.778871 2.454813 5.389980 6.765622 21 C 6.433630 8.692770 3.724317 4.831485 7.614265 22 C 7.146338 9.399258 4.867691 3.508779 8.213956 23 C 7.079879 9.276806 5.075494 2.592391 8.043681 24 C 6.282624 8.422711 4.238720 3.510132 7.240166 25 C 5.466480 7.634795 2.858024 4.833093 6.560800 26 C 3.970482 4.236542 4.396730 11.259697 4.553498 27 C 4.302745 4.256871 5.161150 11.412799 4.605529 28 C 5.370648 4.787572 6.516201 12.722896 5.422557 29 C 6.071534 5.271232 7.188680 13.818819 6.119119 30 C 5.841239 5.250462 6.664541 13.701314 6.079304 31 C 4.860598 4.753977 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310784 9.501720 1.081547 33 H 3.231305 2.149673 6.098000 12.163899 3.146042 34 H 3.220331 4.959841 1.883494 8.088091 4.327509 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837859 8.880981 3.348658 7.721342 8.147742 37 H 6.795231 9.018898 4.065624 5.637397 8.007510 38 H 7.966396 10.206114 5.828416 3.488495 9.005251 39 H 6.557274 8.569863 4.881158 3.491465 7.384922 40 H 5.086908 7.130968 2.510434 5.649563 6.148245 41 H 4.084771 4.315098 4.907273 10.598840 4.391773 42 H 7.009735 5.978385 8.265160 14.817333 6.928577 43 H 6.645929 5.945738 7.426261 14.618493 6.865298 44 H 3.260384 3.971237 4.055449 10.893032 4.124816 45 H 2.520153 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840561 2.961155 9.583730 6.565428 47 H 6.613384 7.834641 3.474056 10.542415 7.680086 48 H 6.031493 6.810633 4.159030 11.274098 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158664 4.731519 4.782194 3.914760 4.692835 18 C 6.609502 4.329700 4.227931 3.662466 4.346791 19 C 10.259303 8.881901 8.854027 8.890795 9.230507 20 C 7.305624 5.296644 5.227194 4.916819 5.465517 21 C 8.280697 6.320737 6.463677 6.130273 6.765419 22 C 9.149066 7.396791 7.524683 7.324621 7.873634 23 C 9.148670 7.595586 7.557667 7.515909 7.905026 24 C 8.275228 6.769628 6.534987 6.570470 6.833015 25 C 7.311228 5.579242 5.285939 5.210500 5.525372 26 C 3.187473 2.502562 1.520227 2.534743 3.002294 27 C 3.547430 3.557403 2.528983 3.631940 3.689077 28 C 4.179704 4.690366 3.804121 4.784723 4.699753 29 C 4.498678 5.047432 4.346545 5.135823 5.140762 30 C 4.214219 4.366171 3.844328 4.425913 4.669252 31 C 3.565261 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591205 7.548029 33 H 1.080685 2.849640 3.519114 4.804050 5.818802 34 H 4.338178 2.656877 1.921419 2.480038 3.058315 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077968 5.685126 5.841083 4.953382 5.698565 37 H 8.522959 6.465631 6.754552 6.299401 7.053923 38 H 9.981545 8.251859 8.484852 8.258926 8.859732 39 H 8.529357 7.239228 6.882663 7.046280 7.166828 40 H 6.775788 5.112810 4.579411 4.582286 4.737609 41 H 3.843119 3.799801 2.721869 3.875349 3.838893 42 H 5.323024 6.092464 5.430840 6.189786 6.112512 43 H 4.883193 5.049012 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761414 8.698706 29 C 6.577017 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827972 6.574228 11.410094 7.713691 32 H 6.742781 7.899969 7.000934 8.754340 7.067394 33 H 5.678766 7.567953 7.152585 11.175934 7.999191 34 H 2.422470 4.141953 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657876 6.846730 42 H 7.644974 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364409 5.084681 4.956138 9.801097 6.064948 45 H 2.554752 3.868041 3.482118 8.045063 4.412431 46 H 2.756353 4.800020 4.171416 8.521420 5.053216 47 H 2.703747 4.533893 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192259 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854222 6.653585 27 C 8.631975 9.526707 9.276599 8.065687 6.996279 28 C 10.018291 10.911256 10.636136 9.404690 8.362116 29 C 10.782686 11.776754 11.628587 10.451172 9.325312 30 C 10.267724 11.364906 11.380585 10.295871 9.077234 31 C 8.911595 10.035212 10.113273 9.079622 7.826264 32 H 7.823563 8.251851 7.974934 7.226903 6.743078 33 H 9.005267 9.959607 10.014570 9.120673 8.074649 34 H 5.036443 5.925842 5.772512 4.664961 3.476273 35 H 6.797585 8.063926 8.384218 7.524794 6.151427 36 H 2.939951 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577512 7.315493 6.349725 42 H 11.861393 12.843084 12.665591 11.468473 10.366052 43 H 11.001887 12.151931 12.250624 11.211184 9.959046 44 H 7.010646 8.165499 8.485957 7.726748 6.498273 45 H 5.331503 6.429975 6.739189 6.040884 4.859230 46 H 6.417608 7.396501 7.258854 6.092127 4.864811 47 H 6.812386 7.961400 8.093388 7.110762 5.799139 48 H 7.819729 8.912246 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430782 6.214716 7.003721 7.075303 33 H 3.018899 3.481510 3.849915 3.845888 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076840 10.449948 11.100033 10.460158 38 H 9.978321 10.545632 11.931051 12.767696 12.311538 39 H 8.080983 8.106284 9.389785 10.528984 10.516375 40 H 5.844072 6.074342 7.418288 8.428341 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107405 5.411575 46 H 3.330379 3.686407 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207388 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954910 4.911312 0.000000 35 H 2.820579 7.100366 4.726621 3.485011 0.000000 36 H 7.826838 8.702820 8.494199 5.181382 5.218363 37 H 9.080478 8.285132 9.183386 5.565426 6.814447 38 H 10.967230 8.999740 10.797594 6.948145 8.936908 39 H 9.378612 7.280301 9.397955 4.963867 8.061430 40 H 7.076252 6.399011 7.495875 2.707352 5.603927 41 H 3.371094 5.068181 4.058580 3.174318 4.530462 42 H 3.392060 7.764030 4.608192 6.933762 6.070015 43 H 2.137565 7.881431 3.954692 6.553470 4.571053 44 H 2.792004 5.162235 2.694250 3.639104 2.571645 45 H 4.094197 4.606677 3.797309 2.549807 3.052567 46 H 4.261729 7.299518 6.146597 2.623859 3.063630 47 H 4.435728 8.523278 6.748375 3.873246 2.518947 48 H 3.082648 7.767280 5.619031 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962365 2.478615 0.000000 41 H 8.189049 8.737231 9.999361 7.254161 5.385814 42 H 11.086353 12.184574 13.838443 11.504225 9.449546 43 H 9.710700 11.110919 13.067729 11.483644 9.191319 44 H 5.971082 7.013205 8.966927 8.252844 6.073559 45 H 4.767261 5.424391 7.242451 6.626202 4.571432 46 H 5.816233 6.863619 8.427884 6.311747 3.970353 47 H 5.433833 7.013320 8.901901 7.516242 5.117648 48 H 6.732678 8.112855 9.909473 8.021032 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458526 5.948248 4.503275 0.000000 45 H 4.540850 7.162933 6.064427 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917784 4.842364 48 H 3.562236 5.191762 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371148048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827238471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003232 -0.000002129 2 9 -0.000000410 -0.000001529 -0.000000954 3 9 0.000002369 0.000003050 0.000001411 4 8 0.000000658 0.000000876 0.000000233 5 7 -0.000002004 0.000001000 0.000000833 6 7 -0.000002308 0.000001502 0.000001645 7 7 -0.000003098 0.000002535 0.000002247 8 7 0.000000311 -0.000000970 -0.000000649 9 7 -0.000000054 0.000001716 0.000001097 10 6 -0.000002768 0.000002107 0.000002314 11 6 -0.000002521 0.000001145 0.000001463 12 6 -0.000001579 -0.000000559 0.000000086 13 6 0.000000264 0.000000026 -0.000000147 14 6 0.000000808 -0.000001422 -0.000000980 15 6 0.000002501 -0.000001007 -0.000001235 16 6 0.000000423 -0.000001682 -0.000001260 17 6 -0.000000410 -0.000002779 -0.000001801 18 6 0.000000033 -0.000001620 -0.000001064 19 6 0.000000034 0.000001080 0.000000805 20 6 -0.000000031 -0.000000899 -0.000000533 21 6 -0.000000805 -0.000001346 -0.000000806 22 6 -0.000000675 -0.000000754 -0.000000317 23 6 -0.000000206 0.000000544 0.000000291 24 6 0.000000698 0.000000946 0.000000437 25 6 0.000000725 0.000000232 0.000000073 26 6 0.000000578 0.000000320 0.000000125 27 6 0.000001367 0.000001516 0.000000636 28 6 0.000001528 0.000001909 0.000001025 29 6 0.000001343 0.000001210 0.000000416 30 6 0.000000618 0.000000021 -0.000000158 31 6 0.000000128 -0.000000365 -0.000000193 32 1 -0.000003099 0.000003186 0.000002857 33 1 -0.000002287 0.000000845 0.000001201 34 1 0.000000538 0.000000447 0.000000292 35 1 0.000000381 -0.000001981 -0.000001424 36 1 -0.000000773 -0.000003510 -0.000002087 37 1 -0.000001492 -0.000002226 -0.000001125 38 1 -0.000001435 -0.000001073 -0.000000376 39 1 0.000001345 0.000001825 0.000000900 40 1 0.000001337 0.000000638 0.000000090 41 1 0.000001571 0.000002106 0.000000990 42 1 0.000001544 0.000001548 0.000000663 43 1 0.000000259 -0.000000575 -0.000000460 44 1 -0.000001897 -0.000001010 -0.000000274 45 1 -0.000001790 -0.000000674 0.000000013 46 1 0.000002850 -0.000000343 -0.000000940 47 1 0.000002880 -0.000001939 -0.000001988 48 1 0.000002790 -0.000000837 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001452 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 0.000000049 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 75 DE= -4.27D-11 DEPred=-1.28D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00316 0.00354 0.00456 0.00840 Eigenvalues --- 0.00888 0.01051 0.01443 0.01567 0.01649 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02241 0.02243 0.02276 0.02290 0.02431 Eigenvalues --- 0.02488 0.02555 0.02988 0.03353 0.04520 Eigenvalues --- 0.04815 0.04843 0.05169 0.05517 0.05546 Eigenvalues --- 0.05644 0.05999 0.06306 0.06660 0.06863 Eigenvalues --- 0.07605 0.08427 0.08459 0.09451 0.12519 Eigenvalues --- 0.15009 0.15673 0.15759 0.15905 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16027 0.16045 0.16156 0.16836 0.18478 Eigenvalues --- 0.19371 0.19447 0.20915 0.22052 0.22160 Eigenvalues --- 0.22661 0.22978 0.23398 0.23659 0.23938 Eigenvalues --- 0.24374 0.24678 0.24874 0.24993 0.25035 Eigenvalues --- 0.25100 0.25354 0.25844 0.25941 0.27221 Eigenvalues --- 0.28330 0.29360 0.30226 0.30402 0.30805 Eigenvalues --- 0.31404 0.33301 0.34431 0.34471 0.34537 Eigenvalues --- 0.34670 0.34762 0.34944 0.34983 0.35310 Eigenvalues --- 0.35361 0.35388 0.35421 0.35431 0.35499 Eigenvalues --- 0.35759 0.35932 0.36110 0.36495 0.36985 Eigenvalues --- 0.40469 0.41251 0.42055 0.42126 0.42304 Eigenvalues --- 0.43013 0.43779 0.45377 0.45834 0.46358 Eigenvalues --- 0.46503 0.46914 0.47016 0.47214 0.47405 Eigenvalues --- 0.47829 0.47885 0.49069 0.50871 0.52285 Eigenvalues --- 0.52632 0.53881 0.54302 0.55834 0.59366 Eigenvalues --- 0.64215 0.67539 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.15751611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53257360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00002 0.00002 -0.67160 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.489478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101072 6 7 0 2.099160 10.864261 5.943957 7 7 0 2.720096 12.465442 4.470023 8 7 0 -0.528352 7.361659 6.474599 9 7 0 3.815256 4.274195 11.918044 10 6 0 3.051920 11.679442 5.526753 11 6 0 1.474347 12.097758 4.227891 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318526 4.368459 15 6 0 -1.373733 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089180 6.422546 10.051707 22 6 0 0.858103 5.860037 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254298 5.358977 8.967166 25 6 0 1.297602 5.920734 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711754 6.008369 33 1 0 0.825615 12.483198 3.454287 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102573 8.976083 37 1 0 -0.985669 6.857099 10.482781 38 1 0 0.698386 5.840228 11.965568 39 1 0 3.167628 4.944031 8.553193 40 1 0 1.457857 5.943434 7.062751 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530396 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283422 10.075672 6.173363 46 1 0 -0.493023 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597696 48 1 0 -1.344297 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869596 5.494335 2.822015 0.000000 6 N 5.903548 5.169916 6.066631 3.049075 1.349048 7 N 7.600610 5.291524 5.338547 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060446 10 C 7.186172 5.817387 5.932479 3.982873 2.080086 11 C 6.561668 3.987713 5.025054 3.737056 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198232 7.173795 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894878 9.063126 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664640 10.770019 6.003680 6.946030 22 C 6.075833 9.885866 11.548663 6.882471 7.847677 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290484 9.250092 9.833368 5.536760 7.061170 25 C 4.973157 7.935806 8.917153 4.407180 6.050397 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976571 6.891710 6.553102 4.702682 3.121996 33 H 6.739740 3.371357 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007182 6.785041 37 H 4.427606 8.672806 11.300079 6.506772 7.189626 38 H 6.778053 10.746988 12.588986 7.901552 8.687673 39 H 7.115987 9.694376 9.672144 5.731801 7.401247 40 H 4.910686 7.321583 7.925061 3.572355 5.577238 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115151 2.312182 6.119311 3.364116 2.073144 45 H 3.468117 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648065 5.540265 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058901 11.125148 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811675 0.000000 11 C 2.203812 1.321254 5.611518 11.217239 2.085850 12 C 2.428253 3.594440 3.341835 9.957998 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829592 3.157885 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989154 2.304894 7.760505 7.295625 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127972 10.255598 6.472093 1.163149 8.968492 20 C 5.548390 7.778882 2.454813 5.389979 6.765635 21 C 6.433605 8.692745 3.724313 4.831485 7.614241 22 C 7.146321 9.399241 4.867687 3.508779 8.213941 23 C 7.079895 9.276829 5.075493 2.592391 8.043706 24 C 6.282675 8.422772 4.238722 3.510132 7.240229 25 C 5.466531 7.634853 2.858028 4.833092 6.560861 26 C 3.970471 4.236542 4.396730 11.259697 4.553490 27 C 4.302727 4.256871 5.161152 11.412798 4.605514 28 C 5.370626 4.787566 6.516202 12.722895 5.422537 29 C 6.071515 5.271221 7.188681 13.818818 6.119099 30 C 5.841225 5.250450 6.664542 13.701314 6.079288 31 C 4.860589 4.753970 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501757 1.081547 33 H 3.231305 2.149673 6.098006 12.163917 3.146042 34 H 3.220336 4.959858 1.883494 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120787 36 H 6.837854 8.880969 3.348658 7.721338 8.147736 37 H 6.795178 9.018839 4.065616 5.637398 8.007455 38 H 7.966359 10.206075 5.828411 3.488495 9.005214 39 H 6.557351 8.569958 4.881162 3.491464 7.385017 40 H 5.086993 7.131063 2.510441 5.649563 6.148342 41 H 4.084751 4.315104 4.907274 10.598839 4.391761 42 H 7.009715 5.978372 8.265161 14.817332 6.928554 43 H 6.645917 5.945724 7.426261 14.618494 6.865282 44 H 3.260386 3.971232 4.055447 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474054 10.542408 7.680089 48 H 6.031486 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914760 4.692840 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259321 8.881903 8.854027 8.890793 9.230499 20 C 7.305629 5.296641 5.227192 4.916818 5.465514 21 C 8.280669 6.320709 6.463661 6.130267 6.765420 22 C 9.149046 7.396769 7.524669 7.324615 7.873633 23 C 9.148685 7.595587 7.557666 7.515906 7.905019 24 C 8.275278 6.769652 6.535001 6.570472 6.833003 25 C 7.311276 5.579268 5.285955 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784726 4.699761 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425914 4.669257 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522900 6.465582 6.754523 6.299390 7.053928 38 H 9.981505 8.251825 8.484831 8.258919 8.859734 39 H 8.529434 7.239269 6.882688 7.046285 7.166813 40 H 6.775869 5.112860 4.579444 4.582293 4.737590 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883185 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519828 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742787 7.899970 7.000944 8.754375 7.067412 33 H 5.678764 7.567936 7.152581 11.175950 7.999193 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364402 5.084665 4.956129 9.801099 6.064943 45 H 2.554751 3.868028 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854235 6.653600 27 C 8.631959 9.526693 9.276598 8.065701 6.996295 28 C 10.018275 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776740 11.628586 10.451186 9.325326 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113272 9.079635 7.826278 32 H 7.823543 8.251840 7.974964 7.226975 6.743146 33 H 9.005238 9.959585 10.014582 9.120718 8.074692 34 H 5.036428 5.925830 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315508 6.349742 42 H 11.861377 12.843070 12.665591 11.468487 10.366067 43 H 11.001871 12.151918 12.250623 11.211196 9.959059 44 H 7.010618 8.165477 8.485957 7.726768 6.498295 45 H 5.331474 6.429952 6.739189 6.040908 4.859257 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214690 7.003696 7.075284 33 H 3.018912 3.481531 3.849934 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273239 9.076812 10.449920 11.100004 10.460130 38 H 9.978300 10.545610 11.931028 12.767673 12.311517 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418320 8.428370 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826834 8.702819 8.494178 5.181379 5.218364 37 H 9.080450 8.285079 9.183326 5.565401 6.814437 38 H 10.967209 8.999705 10.797553 6.948126 8.936902 39 H 9.378636 7.280409 9.398027 4.963891 8.061437 40 H 7.076280 6.399114 7.495949 2.707392 5.603934 41 H 3.371094 5.068163 4.058603 3.174318 4.530464 42 H 3.392060 7.764002 4.608202 6.933762 6.070017 43 H 2.137565 7.881412 3.954689 6.553470 4.571053 44 H 2.792004 5.162236 2.694240 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549808 3.052572 46 H 4.261734 7.299520 6.146614 2.623855 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999338 7.254189 5.385850 42 H 11.086352 12.184545 13.838420 11.504251 9.449575 43 H 9.710697 11.110891 13.067708 11.483667 9.191345 44 H 5.971064 7.013155 8.966893 8.252880 6.073601 45 H 4.767247 5.424338 7.242415 6.626242 4.571483 46 H 5.816237 6.863622 8.427884 6.311726 3.970327 47 H 5.433846 7.013340 8.901915 7.516217 5.117617 48 H 6.732685 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371628368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827718703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000024 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3082 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3303 1959. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000003213 -0.000002019 2 9 -0.000000459 -0.000001519 -0.000000889 3 9 0.000002356 0.000003032 0.000001440 4 8 0.000000722 0.000000821 0.000000468 5 7 -0.000002178 0.000000681 0.000001161 6 7 -0.000002398 0.000001501 0.000001461 7 7 -0.000002746 0.000002328 0.000002237 8 7 0.000000424 -0.000000954 -0.000000866 9 7 0.000000019 0.000001660 0.000001162 10 6 -0.000002907 0.000002433 0.000002298 11 6 -0.000002480 0.000001194 0.000001438 12 6 -0.000001401 -0.000000280 0.000000112 13 6 0.000000059 -0.000000111 -0.000000110 14 6 0.000000850 -0.000001214 -0.000001104 15 6 0.000002425 -0.000001102 -0.000001340 16 6 0.000000479 -0.000001788 -0.000001172 17 6 -0.000000462 -0.000002822 -0.000001754 18 6 -0.000000056 -0.000001560 -0.000001042 19 6 -0.000000330 0.000001319 0.000000501 20 6 -0.000000055 -0.000000881 -0.000000629 21 6 -0.000000820 -0.000001420 -0.000000575 22 6 -0.000000718 -0.000000785 -0.000000323 23 6 0.000000138 0.000000356 0.000000392 24 6 0.000000750 0.000000941 0.000000670 25 6 0.000000816 0.000000278 -0.000000017 26 6 0.000000592 0.000000323 0.000000064 27 6 0.000001272 0.000001492 0.000000730 28 6 0.000001619 0.000001942 0.000000840 29 6 0.000001277 0.000001192 0.000000477 30 6 0.000000540 0.000000025 -0.000000074 31 6 0.000000265 -0.000000376 -0.000000352 32 1 -0.000003159 0.000003148 0.000002851 33 1 -0.000002352 0.000000911 0.000001106 34 1 0.000000587 0.000000505 0.000000136 35 1 0.000000418 -0.000002003 -0.000001418 36 1 -0.000000836 -0.000003476 -0.000002121 37 1 -0.000001488 -0.000002291 -0.000001139 38 1 -0.000001475 -0.000001095 -0.000000409 39 1 0.000001331 0.000001895 0.000000873 40 1 0.000001357 0.000000673 0.000000099 41 1 0.000001594 0.000002091 0.000001000 42 1 0.000001566 0.000001549 0.000000636 43 1 0.000000278 -0.000000577 -0.000000443 44 1 -0.000001906 -0.000001037 -0.000000187 45 1 -0.000001792 -0.000000722 -0.000000063 46 1 0.000002886 -0.000000341 -0.000000922 47 1 0.000002907 -0.000001896 -0.000001962 48 1 0.000002787 -0.000000826 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001453 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 0.000000053 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 76 DE= 7.19D-11 DEPred=-1.49D-11 R=-4.82D+00 Trust test=-4.82D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00271 0.00332 0.00419 0.00848 Eigenvalues --- 0.00897 0.01070 0.01445 0.01573 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02240 0.02243 0.02277 0.02292 0.02434 Eigenvalues --- 0.02488 0.02551 0.02987 0.03353 0.04523 Eigenvalues --- 0.04800 0.04832 0.05166 0.05521 0.05554 Eigenvalues --- 0.05644 0.06005 0.06281 0.06675 0.06871 Eigenvalues --- 0.07755 0.08425 0.08472 0.09454 0.12546 Eigenvalues --- 0.15100 0.15704 0.15788 0.15913 0.15997 Eigenvalues --- 0.16002 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16030 0.16049 0.16159 0.16876 0.18473 Eigenvalues --- 0.19424 0.19453 0.20807 0.22052 0.22162 Eigenvalues --- 0.22633 0.22982 0.23410 0.23657 0.23941 Eigenvalues --- 0.24389 0.24681 0.24879 0.24997 0.25035 Eigenvalues --- 0.25097 0.25368 0.25846 0.25945 0.27248 Eigenvalues --- 0.28398 0.29395 0.30224 0.30421 0.30839 Eigenvalues --- 0.31453 0.33302 0.34439 0.34472 0.34540 Eigenvalues --- 0.34667 0.34788 0.34950 0.34989 0.35314 Eigenvalues --- 0.35361 0.35389 0.35425 0.35433 0.35500 Eigenvalues --- 0.35765 0.35932 0.36130 0.36499 0.36988 Eigenvalues --- 0.40406 0.41195 0.42099 0.42165 0.42318 Eigenvalues --- 0.43029 0.43783 0.45378 0.45855 0.46395 Eigenvalues --- 0.46617 0.46940 0.47033 0.47220 0.47421 Eigenvalues --- 0.47834 0.47898 0.49174 0.50886 0.52328 Eigenvalues --- 0.52647 0.53878 0.54315 0.55870 0.59381 Eigenvalues --- 0.64332 0.67575 1.27048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.18053502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61842757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70087 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25299 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90454 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.375744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995941 7.980026 6.701040 2 9 0 -2.023370 10.794044 2.825026 3 9 0 2.453603 9.489718 0.045704 4 8 0 1.048726 8.394756 4.496550 5 7 0 1.085646 11.151004 5.101073 6 7 0 2.099164 10.864256 5.943976 7 7 0 2.720144 12.465396 4.470016 8 7 0 -0.528353 7.361674 6.474605 9 7 0 3.815265 4.274223 11.918051 10 6 0 3.051942 11.679416 5.526769 11 6 0 1.474392 12.097728 4.227877 12 6 0 -0.145469 10.401984 5.141274 13 6 0 -0.085828 9.166871 4.199561 14 6 0 -1.387695 8.318541 4.368464 15 6 0 -1.373750 7.096070 3.443592 16 6 0 -1.518343 7.871271 5.796142 17 6 0 -2.201469 7.295571 8.058540 18 6 0 -0.887478 7.036879 7.762693 19 6 0 3.017587 4.745715 11.214972 20 6 0 0.113072 6.454867 8.663756 21 6 0 -0.089220 6.422472 10.051702 22 6 0 0.858066 5.859969 10.892428 23 6 0 2.036352 5.324106 10.351621 24 6 0 2.254342 5.359072 8.967179 25 6 0 1.297643 5.920820 8.135318 26 6 0 0.057070 9.646513 2.764077 27 6 0 1.197627 9.329733 2.026549 28 6 0 1.341917 9.809613 0.732606 29 6 0 0.382584 10.608152 0.125772 30 6 0 -0.760679 10.930801 0.851131 31 6 0 -0.902511 10.449409 2.143537 32 1 0 4.019793 11.711722 6.008396 33 1 0 0.825676 12.483162 3.454256 34 1 0 0.860966 7.951819 5.348072 35 1 0 -2.244082 8.951539 4.121474 36 1 0 -2.739466 7.102547 8.976074 37 1 0 -0.985744 6.856955 10.482772 38 1 0 0.698316 5.840098 11.965557 39 1 0 3.167705 4.944192 8.553213 40 1 0 1.457929 5.943578 7.062769 41 1 0 1.969156 8.714681 2.472963 42 1 0 0.530372 10.966627 -0.887206 43 1 0 -1.543322 11.551554 0.427780 44 1 0 -0.972211 11.058504 4.867401 45 1 0 -0.283415 10.075682 6.173361 46 1 0 -0.493041 6.482805 3.647095 47 1 0 -2.268703 6.487770 3.597706 48 1 0 -1.344324 7.409109 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887543 0.000000 3 F 8.733281 5.428553 0.000000 4 O 4.625053 4.241268 4.794022 0.000000 5 N 5.410577 3.869598 5.494354 2.822006 0.000000 6 N 5.903561 5.169919 6.066679 3.049081 1.349048 7 N 7.600635 5.291535 5.338562 4.400507 2.190307 8 N 2.553942 5.228352 7.399419 2.732606 4.341728 9 N 9.345732 12.620651 13.038717 8.928114 10.060424 10 C 7.186187 5.817396 5.932525 3.982865 2.080086 11 C 6.561698 3.987721 5.025051 3.737028 1.345318 12 C 4.052646 3.007528 5.792429 2.422961 1.441628 13 C 4.016810 2.879429 4.879289 1.404129 2.474239 14 C 2.853412 2.985700 5.900295 2.440976 3.831054 15 C 3.744843 3.805213 5.650118 2.943416 5.023780 16 C 1.736077 4.198236 7.173790 2.924521 4.245059 17 C 1.715362 6.297674 9.523104 4.945680 5.866523 18 C 2.542095 6.307701 8.759633 4.032420 5.282373 19 C 8.185283 11.505856 12.148094 7.894878 9.063106 20 C 3.980493 7.581795 9.431820 4.690866 5.974305 21 C 4.701270 8.664666 10.770049 6.003711 6.946082 22 C 6.075832 9.885887 11.548691 6.882497 7.847716 23 C 6.760519 10.151414 11.123774 6.684770 7.900939 24 C 6.290489 9.250070 9.833344 5.536733 7.061098 25 C 4.973162 7.935782 8.917126 4.407147 6.050323 26 C 5.253355 2.376715 3.627328 2.356214 2.963614 27 C 6.423285 3.627202 2.350919 2.645233 3.575230 28 C 7.601750 4.083195 1.345367 4.031755 4.576954 29 C 7.845740 3.620655 2.355085 4.944347 5.053969 30 C 6.922782 2.347202 3.613452 4.795264 4.638902 31 C 5.590272 1.356292 4.072519 3.683151 3.632082 32 H 7.976580 6.891720 6.553163 4.702678 3.121996 33 H 6.739778 3.371367 4.819655 4.225067 2.134065 34 H 4.087425 4.771101 5.746019 0.978027 3.216563 35 H 2.857148 2.263695 6.242578 3.360547 4.109056 36 H 2.451841 7.209392 10.602738 6.007190 6.785065 37 H 4.427603 8.672854 11.300130 6.506823 7.189728 38 H 6.778050 10.747022 12.589030 7.901591 8.687744 39 H 7.115993 9.694336 9.672097 5.731751 7.401132 40 H 4.910695 7.321539 7.925003 3.572282 5.577108 41 H 6.562663 4.515304 2.593638 2.245985 3.690965 42 H 8.884602 4.509108 2.598153 5.988993 6.016794 43 H 7.363404 2.559503 4.513597 5.765325 5.376948 44 H 4.115185 2.312178 6.119318 3.364116 2.073145 45 H 3.468143 3.841203 6.736676 2.722464 2.044615 46 H 4.222885 4.648063 5.540240 2.598879 5.137936 47 H 3.519430 4.381920 6.627864 3.930629 5.937804 48 H 4.645572 3.478847 4.927500 3.332816 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410612 6.373311 0.000000 9 N 9.058870 11.125099 7.617774 0.000000 10 C 1.321489 1.358154 5.688567 9.811627 0.000000 11 C 2.203812 1.321254 5.611504 11.217206 2.085850 12 C 2.428251 3.594440 3.341834 9.957991 3.464661 13 C 3.270824 4.338997 2.937752 9.936379 4.233198 14 C 4.595769 5.837899 2.467770 10.021156 5.687489 15 C 5.701954 6.829582 3.157892 10.329819 6.703241 16 C 4.697464 6.389786 1.303871 8.880535 5.955001 17 C 5.975143 7.989172 2.304894 7.760507 7.295634 18 C 5.184263 7.302428 1.376094 6.856754 6.486257 19 C 8.127942 10.255553 6.472095 1.163150 8.968447 20 C 5.548377 7.778865 2.454814 5.389979 6.765616 21 C 6.433653 8.692795 3.724321 4.831484 7.614288 22 C 7.146356 9.399276 4.867694 3.508778 8.213974 23 C 7.079869 9.276792 5.075495 2.592391 8.043667 24 C 6.282587 8.422665 4.238718 3.510132 7.240120 25 C 5.466441 7.634751 2.858022 4.833092 6.560756 26 C 3.970492 4.236543 4.396729 11.259697 4.553506 27 C 4.302763 4.256875 5.161149 11.412801 4.605544 28 C 5.370667 4.787581 6.516200 12.722899 5.422577 29 C 6.071551 5.271243 7.188679 13.818820 6.119137 30 C 5.841250 5.250471 6.664541 13.701315 6.079317 31 C 4.860606 4.753982 5.332190 12.487252 5.347605 32 H 2.100277 2.150285 6.310776 9.501697 1.081547 33 H 3.231305 2.149673 6.097995 12.163887 3.146041 34 H 3.220330 4.959830 1.883495 8.088091 4.327504 35 H 5.083678 6.091980 3.317924 10.926097 6.120787 36 H 6.837866 8.880994 3.348658 7.721344 8.147750 37 H 6.795277 9.018949 4.065630 5.637395 8.007559 38 H 7.966429 10.206150 5.828419 3.488494 9.005286 39 H 6.557214 8.569791 4.881155 3.491465 7.384849 40 H 5.086841 7.130895 2.510428 5.649562 6.148171 41 H 4.084790 4.315099 4.907272 10.598843 4.391789 42 H 7.009753 5.978399 8.265158 14.817335 6.928597 43 H 6.645938 5.945748 7.426260 14.618493 6.865310 44 H 3.260382 3.971240 4.055449 10.893029 4.124816 45 H 2.520149 4.199225 2.741638 9.135511 3.756947 46 H 5.585007 6.840552 2.961160 9.583739 6.565427 47 H 6.613386 7.834637 3.474057 10.542419 7.680086 48 H 6.031500 6.810631 4.159034 11.274106 6.881872 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320393 1.554312 0.000000 14 C 4.742738 2.545800 1.563026 0.000000 15 C 5.808924 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952650 2.505943 1.501793 2.481197 17 C 7.158676 4.731530 4.782198 3.914761 4.692831 18 C 6.609504 4.329705 4.227933 3.662466 4.346791 19 C 10.259291 8.881898 8.854027 8.890796 9.230512 20 C 7.305621 5.296646 5.227195 4.916820 5.465519 21 C 8.280722 6.320759 6.463691 6.130278 6.765417 22 C 9.149085 7.396808 7.524694 7.324625 7.873634 23 C 9.148661 7.595585 7.557667 7.515910 7.905031 24 C 8.275192 6.769609 6.534976 6.570469 6.833025 25 C 7.311192 5.579221 5.285927 5.210498 5.525382 26 C 3.187470 2.502563 1.520227 2.534742 3.002291 27 C 3.547427 3.557406 2.528984 3.631937 3.689071 28 C 4.179705 4.690370 3.804122 4.784719 4.699745 29 C 4.498682 5.047435 4.346545 5.135820 5.140755 30 C 4.214223 4.366172 3.844328 4.425911 4.669248 31 C 3.565262 3.092214 2.557169 3.118703 3.627271 32 H 3.130226 4.451598 5.157933 6.591205 7.548031 33 H 1.080685 2.849641 3.519106 4.804046 5.818793 34 H 4.338167 2.656875 1.921418 2.480039 3.058318 35 H 4.872050 2.747354 2.170375 1.093202 2.158650 36 H 8.077983 5.685138 5.841088 4.953382 5.698559 37 H 8.523009 6.465670 6.754576 6.299409 7.053919 38 H 9.981580 8.251886 8.484869 8.258931 8.859730 39 H 8.529297 7.239195 6.882643 7.046277 7.166841 40 H 6.775725 5.112770 4.579384 4.582281 4.737625 41 H 3.843114 3.799805 2.721870 3.875345 3.838886 42 H 5.323029 6.092467 5.430840 6.189783 6.112504 43 H 4.883199 5.049012 4.694394 5.099567 5.382864 44 H 2.734016 1.090654 2.193163 2.815842 4.229581 45 H 3.311113 1.091195 2.181941 2.750388 4.185518 46 H 5.977914 4.208722 2.770424 2.165803 1.092317 47 H 6.773441 4.712939 3.507813 2.173008 1.093032 48 H 5.769021 4.234073 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590394 2.535778 1.466886 4.226832 0.000000 21 C 4.717118 3.032589 2.500855 3.717116 1.402984 22 C 5.972000 4.410514 3.771908 2.451352 2.424025 23 C 6.314768 5.206153 4.264379 1.429241 2.797591 24 C 5.531706 4.942662 3.759902 2.451800 2.424432 25 C 4.147985 3.760268 2.481772 3.717976 1.402733 26 C 3.850563 6.217657 5.717388 10.207846 6.707903 27 C 4.869644 7.216410 6.519831 10.428451 7.313935 28 C 6.130061 8.517352 7.879110 11.761416 8.698708 29 C 6.577016 8.976598 8.525820 12.817244 9.498399 30 C 5.864121 8.199848 7.934003 12.646730 9.046245 31 C 4.513045 6.827975 6.574230 11.410093 7.713692 32 H 6.742778 7.899973 7.000930 8.754319 7.067385 33 H 5.678767 7.567967 7.152589 11.175923 7.999190 34 H 2.422471 4.141956 3.118423 7.025000 3.714024 35 H 2.120894 4.271362 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215054 6.611428 2.941769 37 H 4.824624 2.747230 2.727793 4.584769 2.162843 38 H 6.863011 5.078577 4.648774 2.672090 3.409156 39 H 6.174809 5.882322 4.631282 2.673367 3.409566 40 H 3.765440 4.026244 2.680697 4.594366 2.152491 41 H 4.890553 7.113835 6.241524 9.657879 6.846731 42 H 7.644973 10.048182 9.605934 13.832885 10.571235 43 H 6.508796 8.762136 8.637903 13.545657 9.826045 44 H 3.364413 5.084694 4.956144 9.801094 6.064951 45 H 2.554754 3.868054 3.482124 8.045060 4.412434 46 H 2.756354 4.800016 4.171417 8.521429 5.053221 47 H 2.703745 4.533883 4.422264 9.434106 5.598107 48 H 3.435149 5.727503 5.398278 10.192266 6.504681 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792721 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970278 9.002756 8.953859 7.854211 6.653574 27 C 8.631989 9.526720 9.276602 8.065677 6.996267 28 C 10.018304 10.911269 10.636139 9.404681 8.362105 29 C 10.782699 11.776766 11.628589 10.451162 9.325301 30 C 10.267736 11.364917 11.380586 10.295861 9.077223 31 C 8.911608 10.035223 10.113273 9.079612 7.826253 32 H 7.823585 8.251867 7.974915 7.226851 6.743029 33 H 9.005293 9.959626 10.014562 9.120640 8.074616 34 H 5.036456 5.925853 5.772513 4.664951 3.476260 35 H 6.797589 8.063929 8.384218 7.524792 6.151424 36 H 2.939946 4.261297 5.278582 5.289414 4.289708 37 H 1.085520 2.135752 3.391149 3.877994 3.405986 38 H 2.149933 1.085136 2.159022 3.412166 3.877685 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396302 2.145390 1.084699 41 H 8.180979 8.959425 8.577515 7.315483 6.349713 42 H 11.861406 12.843097 12.665593 11.468463 10.366041 43 H 11.001899 12.151941 12.250624 11.211174 9.959035 44 H 7.010667 8.165516 8.485956 7.726730 6.498255 45 H 5.331527 6.429993 6.739187 6.040864 4.859207 46 H 6.417609 7.396504 7.258862 6.092141 4.864824 47 H 6.812377 7.961394 8.093391 7.110776 5.799153 48 H 7.819729 8.912248 8.891421 7.766889 6.490532 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387585 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397507 1.386423 32 H 5.522125 5.430801 6.214741 7.003743 7.075319 33 H 3.018887 3.481495 3.849902 3.845881 3.420908 34 H 3.193003 3.611718 4.998523 5.878552 5.632632 35 H 2.760582 4.046863 5.008003 5.060570 4.100379 36 H 7.271952 8.291981 9.588568 10.018198 9.197055 37 H 8.273291 9.076863 10.449972 11.100056 10.460181 38 H 9.978339 10.545651 11.931071 12.767715 12.311556 39 H 8.080963 8.106264 9.389766 10.528964 10.516356 40 H 5.844047 6.074316 7.418264 8.428317 8.269163 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734430 3.970804 4.900147 4.951901 4.023864 45 H 3.453019 4.466092 5.684568 6.107407 5.411576 46 H 3.330374 3.686397 4.788419 5.494080 5.260581 47 H 4.010214 4.749813 5.681550 6.005097 5.436758 48 H 2.665496 3.207383 3.968304 4.286384 3.889944 31 32 33 34 35 31 C 0.000000 32 H 6.384328 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429092 4.954905 4.911299 0.000000 35 H 2.820579 7.100367 4.726622 3.485011 0.000000 36 H 7.826842 8.702826 8.494217 5.181386 5.218363 37 H 9.080501 8.285179 9.183435 5.565447 6.814455 38 H 10.967246 8.999775 10.797628 6.948160 8.936913 39 H 9.378594 7.280220 9.397900 4.963848 8.061425 40 H 7.076230 6.398932 7.495816 2.707320 5.603921 41 H 3.371094 5.068201 4.058563 3.174319 4.530460 42 H 3.392060 7.764056 4.608186 6.933762 6.070012 43 H 2.137565 7.881445 3.954693 6.553470 4.571052 44 H 2.792005 5.162234 2.694258 3.639104 2.571646 45 H 4.094196 4.606673 3.797312 2.549805 3.052565 46 H 4.261725 7.299519 6.146583 2.623863 3.063630 47 H 4.435727 8.523279 6.748369 3.873247 2.518947 48 H 3.082646 7.767287 5.619021 3.724054 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325079 0.000000 38 H 4.727488 2.463476 0.000000 39 H 6.303330 4.963164 4.306347 0.000000 40 H 4.756266 4.301420 4.962364 2.478614 0.000000 41 H 8.189050 8.737254 9.999381 7.254140 5.385785 42 H 11.086354 12.184597 13.838462 11.504206 9.449523 43 H 9.710703 11.110941 13.067746 11.483626 9.191299 44 H 5.971096 7.013244 8.966954 8.252813 6.073524 45 H 4.767275 5.424434 7.242479 6.626168 4.571390 46 H 5.816229 6.863615 8.427883 6.311765 3.970375 47 H 5.433820 7.013302 8.901888 7.516263 5.117674 48 H 6.732672 8.112854 9.909474 8.021045 5.636739 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458529 5.948251 4.503276 0.000000 45 H 4.540854 7.162936 6.064426 1.773672 0.000000 46 H 3.524524 6.458476 6.095843 4.759808 4.397127 47 H 4.917685 6.928883 6.018016 4.917787 4.842363 48 H 3.562231 5.191753 4.590861 4.422786 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369526702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825617286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000045 -0.000015 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3605 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2581 477. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000003279 -0.000002146 2 9 -0.000000338 -0.000001535 -0.000001037 3 9 0.000002443 0.000003045 0.000001345 4 8 0.000000663 0.000000882 0.000000013 5 7 -0.000002142 0.000001203 0.000000622 6 7 -0.000002135 0.000001589 0.000001844 7 7 -0.000003182 0.000002668 0.000002479 8 7 0.000000222 -0.000000918 -0.000000673 9 7 -0.000000173 0.000001813 0.000000984 10 6 -0.000002627 0.000001924 0.000002117 11 6 -0.000002436 0.000001028 0.000001518 12 6 -0.000001741 -0.000000915 0.000000016 13 6 0.000000361 0.000000204 -0.000000186 14 6 0.000000752 -0.000001625 -0.000000851 15 6 0.000002573 -0.000000857 -0.000001095 16 6 0.000000501 -0.000001613 -0.000001355 17 6 -0.000000573 -0.000002690 -0.000001862 18 6 0.000000110 -0.000001689 -0.000000987 19 6 0.000000476 0.000000779 0.000001187 20 6 0.000000008 -0.000000938 -0.000000389 21 6 -0.000000896 -0.000001256 -0.000001015 22 6 -0.000000701 -0.000000728 -0.000000305 23 6 -0.000000430 0.000000669 0.000000268 24 6 0.000000713 0.000000962 0.000000198 25 6 0.000000643 0.000000238 0.000000058 26 6 0.000000551 0.000000292 0.000000198 27 6 0.000001499 0.000001527 0.000000531 28 6 0.000001339 0.000001917 0.000001271 29 6 0.000001426 0.000001218 0.000000341 30 6 0.000000711 0.000000001 -0.000000222 31 6 -0.000000059 -0.000000314 -0.000000036 32 1 -0.000003125 0.000003214 0.000002822 33 1 -0.000002314 0.000000840 0.000001192 34 1 0.000000483 0.000000396 0.000000442 35 1 0.000000353 -0.000001956 -0.000001426 36 1 -0.000000699 -0.000003539 -0.000002077 37 1 -0.000001474 -0.000002203 -0.000001122 38 1 -0.000001419 -0.000001063 -0.000000315 39 1 0.000001376 0.000001775 0.000000907 40 1 0.000001321 0.000000626 0.000000072 41 1 0.000001561 0.000002113 0.000000981 42 1 0.000001517 0.000001549 0.000000694 43 1 0.000000243 -0.000000573 -0.000000473 44 1 -0.000001912 -0.000000947 -0.000000377 45 1 -0.000001778 -0.000000636 0.000000096 46 1 0.000002826 -0.000000357 -0.000000958 47 1 0.000002853 -0.000001987 -0.000002015 48 1 0.000002792 -0.000000854 -0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000107 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 77 DE= -3.23D-11 DEPred=-3.38D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00315 0.00353 0.00458 0.00836 Eigenvalues --- 0.00887 0.01051 0.01437 0.01576 0.01649 Eigenvalues --- 0.01808 0.01907 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02244 0.02279 0.02294 0.02430 Eigenvalues --- 0.02488 0.02561 0.02987 0.03353 0.04520 Eigenvalues --- 0.04818 0.04849 0.05170 0.05519 0.05547 Eigenvalues --- 0.05644 0.06004 0.06314 0.06659 0.06859 Eigenvalues --- 0.07621 0.08430 0.08460 0.09452 0.12516 Eigenvalues --- 0.14953 0.15690 0.15745 0.15905 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16048 0.16155 0.16824 0.18467 Eigenvalues --- 0.19383 0.19445 0.20944 0.22052 0.22140 Eigenvalues --- 0.22662 0.22981 0.23398 0.23661 0.23935 Eigenvalues --- 0.24372 0.24677 0.24874 0.24992 0.25038 Eigenvalues --- 0.25099 0.25355 0.25844 0.25940 0.27191 Eigenvalues --- 0.28414 0.29381 0.30225 0.30397 0.30813 Eigenvalues --- 0.31413 0.33300 0.34432 0.34471 0.34535 Eigenvalues --- 0.34670 0.34762 0.34952 0.34982 0.35312 Eigenvalues --- 0.35361 0.35389 0.35420 0.35431 0.35501 Eigenvalues --- 0.35761 0.35932 0.36127 0.36500 0.36989 Eigenvalues --- 0.40442 0.41202 0.42015 0.42180 0.42307 Eigenvalues --- 0.42999 0.43794 0.45378 0.45806 0.46388 Eigenvalues --- 0.46523 0.46920 0.47019 0.47213 0.47408 Eigenvalues --- 0.47835 0.47884 0.49093 0.50874 0.52234 Eigenvalues --- 0.52655 0.53905 0.54305 0.55821 0.59361 Eigenvalues --- 0.64187 0.67531 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.90529541D-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= 2.46609706D-03 Quartic linear search produced a step of -0.26767. Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R32 2.70087 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 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0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 -0.00000 -0.00000 -0.00000 1.90180 A26 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 0.00000 1.93911 A28 1.91435 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89390 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 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-0.00000 3.13799 D100 0.00467 0.00000 -0.00000 0.00000 0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 0.00000 -0.00000 0.00000 0.00000 0.00071 D104 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 -0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 -0.00000 0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.122049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980034 6.701043 2 9 0 -2.023374 10.794036 2.825020 3 9 0 2.453615 9.489731 0.045712 4 8 0 1.048725 8.394752 4.496548 5 7 0 1.085639 11.151002 5.101076 6 7 0 2.099158 10.864253 5.943978 7 7 0 2.720135 12.465400 4.470025 8 7 0 -0.528354 7.361669 6.474602 9 7 0 3.815268 4.274220 11.918047 10 6 0 3.051935 11.679414 5.526774 11 6 0 1.474384 12.097729 4.227883 12 6 0 -0.145475 10.401979 5.141272 13 6 0 -0.085829 9.166867 4.199559 14 6 0 -1.387696 8.318535 4.368462 15 6 0 -1.373751 7.096064 3.443590 16 6 0 -1.518343 7.871268 5.796140 17 6 0 -2.201465 7.295584 8.058543 18 6 0 -0.887477 7.036882 7.762693 19 6 0 3.017588 4.745713 11.214969 20 6 0 0.113074 6.454869 8.663755 21 6 0 -0.089210 6.422489 10.051702 22 6 0 0.858076 5.859985 10.892428 23 6 0 2.036354 5.324105 10.351618 24 6 0 2.254334 5.359054 8.967174 25 6 0 1.297636 5.920805 8.135314 26 6 0 0.057070 9.646511 2.764076 27 6 0 1.197631 9.329736 2.026551 28 6 0 1.341924 9.809620 0.732611 29 6 0 0.382592 10.608157 0.125775 30 6 0 -0.760675 10.930801 0.851129 31 6 0 -0.902511 10.449406 2.143534 32 1 0 4.019785 11.711721 6.008401 33 1 0 0.825668 12.483166 3.454264 34 1 0 0.860964 7.951815 5.348071 35 1 0 -2.244083 8.951534 4.121472 36 1 0 -2.739458 7.102566 8.976080 37 1 0 -0.985727 6.856986 10.482773 38 1 0 0.698334 5.840127 11.965558 39 1 0 3.167690 4.944161 8.553206 40 1 0 1.457915 5.943551 7.062763 41 1 0 1.969161 8.714686 2.472967 42 1 0 0.530382 10.966635 -0.887202 43 1 0 -1.543318 11.551553 0.427777 44 1 0 -0.972216 11.058499 4.867395 45 1 0 -0.283424 10.075677 6.173360 46 1 0 -0.493040 6.482801 3.647091 47 1 0 -2.268702 6.487763 3.597705 48 1 0 -1.344327 7.409103 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869601 5.494349 2.822008 0.000000 6 N 5.903547 5.169923 6.066670 3.049081 1.349048 7 N 7.600621 5.291539 5.338556 4.400510 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341727 9 N 9.345732 12.620653 13.038711 8.928112 10.060423 10 C 7.186173 5.817399 5.932515 3.982866 2.080086 11 C 6.561685 3.987725 5.025047 3.737032 1.345318 12 C 4.052634 3.007530 5.792425 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900299 2.440976 3.831054 15 C 3.744848 3.805211 5.650128 2.943416 5.023781 16 C 1.736077 4.198236 7.173792 2.924519 4.245055 17 C 1.715362 6.297670 9.523104 4.945676 5.866508 18 C 2.542095 6.307700 8.759632 4.032417 5.282365 19 C 8.185283 11.505857 12.148089 7.894877 9.063104 20 C 3.980493 7.581795 9.431818 4.690864 5.974298 21 C 4.701270 8.664662 10.770041 6.003704 6.946065 22 C 6.075833 9.885883 11.548682 6.882490 7.847701 23 C 6.760519 10.151415 11.123770 6.684769 7.900936 24 C 6.290488 9.250074 9.833346 5.536736 7.061106 25 C 4.973161 7.935787 8.917128 4.407152 6.050331 26 C 5.253353 2.376715 3.627328 2.356213 2.963615 27 C 6.423284 3.627202 2.350918 2.645232 3.575227 28 C 7.601750 4.083195 1.345368 4.031754 4.576950 29 C 7.845740 3.620655 2.355084 4.944346 5.053966 30 C 6.922782 2.347202 3.613452 4.795263 4.638901 31 C 5.590270 1.356292 4.072519 3.683150 3.632083 32 H 7.976567 6.891723 6.553151 4.702679 3.121997 33 H 6.739765 3.371372 4.819656 4.225072 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216564 35 H 2.857146 2.263695 6.242583 3.360546 4.109055 36 H 2.451842 7.209388 10.602737 6.007186 6.785047 37 H 4.427604 8.672846 11.300118 6.506813 7.189701 38 H 6.778051 10.747016 12.589017 7.901582 8.687723 39 H 7.115992 9.694344 9.672103 5.731759 7.401150 40 H 4.910693 7.321547 7.925013 3.572294 5.577128 41 H 6.562663 4.515304 2.593638 2.245983 3.690962 42 H 8.884603 4.509108 2.598153 5.988992 6.016791 43 H 7.363403 2.559503 4.513597 5.765325 5.376948 44 H 4.115175 2.312179 6.119311 3.364116 2.073145 45 H 3.468127 3.841203 6.736674 2.722467 2.044615 46 H 4.222893 4.648061 5.540247 2.598879 5.137937 47 H 3.519439 4.381919 6.627876 3.930629 5.937805 48 H 4.645576 3.478844 4.927514 3.332817 5.217310 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410610 6.373310 0.000000 9 N 9.058867 11.125096 7.617774 0.000000 10 C 1.321489 1.358154 5.688565 9.811623 0.000000 11 C 2.203812 1.321254 5.611504 11.217203 2.085850 12 C 2.428252 3.594440 3.341834 9.957991 3.464662 13 C 3.270824 4.338999 2.937753 9.936378 4.233197 14 C 4.595768 5.837901 2.467770 10.021155 5.687488 15 C 5.701954 6.829586 3.157891 10.329818 6.703241 16 C 4.697460 6.389783 1.303871 8.880535 5.954996 17 C 5.975126 7.989155 2.304894 7.760507 7.295617 18 C 5.184253 7.302420 1.376094 6.856754 6.486247 19 C 8.127939 10.255550 6.472095 1.163149 8.968442 20 C 5.548368 7.778858 2.454813 5.389980 6.765607 21 C 6.433632 8.692774 3.724320 4.831484 7.614265 22 C 7.146338 9.399257 4.867693 3.508778 8.213953 23 C 7.079864 9.276787 5.075495 2.592391 8.043661 24 C 6.282595 8.422676 4.238719 3.510132 7.240129 25 C 5.466449 7.634760 2.858022 4.833092 6.560764 26 C 3.970491 4.236545 4.396730 11.259696 4.553505 27 C 4.302758 4.256873 5.161150 11.412798 4.605539 28 C 5.370661 4.787578 6.516200 12.722895 5.422570 29 C 6.071546 5.271240 7.188680 13.818817 6.119132 30 C 5.841248 5.250471 6.664542 13.701313 6.079315 31 C 4.860606 4.753984 5.332191 12.487252 5.347604 32 H 2.100277 2.150284 6.310775 9.501693 1.081547 33 H 3.231305 2.149673 6.097995 12.163886 3.146042 34 H 3.220330 4.959832 1.883494 8.088090 4.327503 35 H 5.083677 6.091979 3.317924 10.926096 6.120786 36 H 6.837846 8.880973 3.348658 7.721344 8.147729 37 H 6.795246 9.018917 4.065628 5.637396 8.007525 38 H 7.966403 10.206123 5.828418 3.488495 9.005257 39 H 6.557234 8.569814 4.881156 3.491465 7.384872 40 H 5.086864 7.130919 2.510429 5.649562 6.148194 41 H 4.084784 4.315097 4.907272 10.598839 4.391782 42 H 7.009748 5.978395 8.265160 14.817331 6.928591 43 H 6.645937 5.945748 7.426262 14.618492 6.865309 44 H 3.260383 3.971238 4.055451 10.893031 4.124816 45 H 2.520152 4.199225 2.741638 9.135514 3.756949 46 H 5.585006 6.840556 2.961160 9.583739 6.565427 47 H 6.613385 7.834640 3.474055 10.542416 7.680086 48 H 6.031502 6.810637 4.159033 11.274106 6.881875 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320395 1.554312 0.000000 14 C 4.742739 2.545798 1.563027 0.000000 15 C 5.808928 3.914059 2.553126 1.532977 0.000000 16 C 5.410991 2.952647 2.505942 1.501793 2.481197 17 C 7.158661 4.731517 4.782193 3.914760 4.692836 18 C 6.609496 4.329699 4.227931 3.662466 4.346793 19 C 10.259288 8.881898 8.854026 8.890796 9.230511 20 C 7.305615 5.296642 5.227193 4.916819 5.465520 21 C 8.280704 6.320747 6.463684 6.130276 6.765420 22 C 9.149068 7.396798 7.524688 7.324623 7.873635 23 C 9.148657 7.595584 7.557666 7.515909 7.905031 24 C 8.275200 6.769616 6.534980 6.570469 6.833022 25 C 7.311200 5.579227 5.285931 5.210498 5.525379 26 C 3.187473 2.502562 1.520227 2.534744 3.002294 27 C 3.547427 3.557404 2.528983 3.631940 3.689077 28 C 4.179703 4.690366 3.804121 4.784723 4.699753 29 C 4.498681 5.047433 4.346545 5.135823 5.140762 30 C 4.214223 4.366171 3.844328 4.425914 4.669252 31 C 3.565265 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157933 6.591204 7.548032 33 H 1.080685 2.849640 3.519109 4.804049 5.818799 34 H 4.338169 2.656876 1.921418 2.480038 3.058318 35 H 4.872050 2.747352 2.170375 1.093202 2.158650 36 H 8.077964 5.685124 5.841082 4.953382 5.698565 37 H 8.522980 6.465651 6.754565 6.299406 7.053923 38 H 9.981556 8.251872 8.484861 8.258929 8.859733 39 H 8.529317 7.239208 6.882651 7.046278 7.166837 40 H 6.775746 5.112785 4.579394 4.582283 4.737619 41 H 3.843113 3.799802 2.721869 3.875348 3.838893 42 H 5.323027 6.092464 5.430839 6.189787 6.112512 43 H 4.883200 5.049012 4.694394 5.099570 5.382867 44 H 2.734013 1.090655 2.193162 2.815841 4.229579 45 H 3.311112 1.091196 2.181942 2.750386 4.185516 46 H 5.977917 4.208721 2.770424 2.165803 1.092317 47 H 6.773444 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234073 2.814950 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717117 3.032590 2.500855 3.717117 1.402984 22 C 5.972000 4.410515 3.771907 2.451352 2.424025 23 C 6.314768 5.206153 4.264379 1.429242 2.797591 24 C 5.531706 4.942661 3.759901 2.451800 2.424432 25 C 4.147985 3.760267 2.481772 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207844 6.707901 27 C 4.869645 7.216408 6.519829 10.428448 7.313932 28 C 6.130062 8.517350 7.879109 11.761412 8.698706 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513045 6.827972 6.574229 11.410093 7.713691 32 H 6.742775 7.899956 7.000920 8.754314 7.067376 33 H 5.678765 7.567953 7.152582 11.175922 7.999185 34 H 2.422469 4.141952 3.118421 7.024999 3.714021 35 H 2.120893 4.271360 4.331831 9.782219 5.694020 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824622 2.747231 2.727793 4.584770 2.162842 38 H 6.863011 5.078578 4.648774 2.672090 3.409155 39 H 6.174810 5.882321 4.631282 2.673367 3.409566 40 H 3.765440 4.026242 2.680697 4.594367 2.152491 41 H 4.890554 7.113833 6.241522 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832881 10.571233 43 H 6.508797 8.762135 8.637903 13.545657 9.826045 44 H 3.364412 5.084684 4.956141 9.801097 6.064950 45 H 2.554749 3.868038 3.482117 8.045062 4.412430 46 H 2.756356 4.800024 4.171422 8.521429 5.053224 47 H 2.703745 4.533891 4.422266 9.434103 5.598107 48 H 3.435149 5.727507 5.398279 10.192266 6.504682 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792721 2.430447 1.401935 0.000000 25 C 2.418175 2.792595 2.411174 1.386661 0.000000 26 C 7.970271 9.002750 8.953857 7.854215 6.653577 27 C 8.631981 9.526712 9.276598 8.065679 6.996270 28 C 10.018297 10.911260 10.636135 9.404682 8.362108 29 C 10.782693 11.776759 11.628586 10.451165 9.325304 30 C 10.267730 11.364911 11.380584 10.295864 9.077227 31 C 8.911602 10.035218 10.113272 9.079615 7.826257 32 H 7.823561 8.251845 7.974909 7.226862 6.743038 33 H 9.005276 9.959611 10.014560 9.120648 8.074624 34 H 5.036449 5.925847 5.772511 4.664954 3.476264 35 H 6.797587 8.063927 8.384218 7.524792 6.151424 36 H 2.939947 4.261297 5.278580 5.289412 4.289706 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877685 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180971 8.959417 8.577511 7.315484 6.349716 42 H 11.861399 12.843090 12.665591 11.468466 10.366044 43 H 11.001894 12.151936 12.250623 11.211177 9.959039 44 H 7.010659 8.165509 8.485957 7.726738 6.498262 45 H 5.331515 6.429984 6.739188 6.040873 4.859216 46 H 6.417613 7.396507 7.258863 6.092138 4.864823 47 H 6.812381 7.961396 8.093389 7.110769 5.799146 48 H 7.819731 8.912249 8.891421 7.766887 6.490531 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522124 5.430795 6.214732 7.003737 7.075316 33 H 3.018892 3.481499 3.849904 3.845883 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060575 4.100382 36 H 7.271948 8.291979 9.588566 10.018197 9.197053 37 H 8.273281 9.076852 10.449960 11.100045 10.460171 38 H 9.978330 10.545640 11.931060 12.767705 12.311547 39 H 8.080971 8.106271 9.389772 10.528971 10.516363 40 H 5.844057 6.074326 7.418273 8.428326 8.269172 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466091 5.684566 6.107405 5.411574 46 H 3.330375 3.686401 4.788424 5.494084 5.260583 47 H 4.010218 4.749821 5.681560 6.005107 5.436764 48 H 2.665500 3.207393 3.968316 4.286394 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384328 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954905 4.911302 0.000000 35 H 2.820580 7.100366 4.726623 3.485011 0.000000 36 H 7.826838 8.702804 8.494199 5.181382 5.218362 37 H 9.080491 8.285144 9.183408 5.565437 6.814452 38 H 10.967238 8.999743 10.797606 6.948152 8.936911 39 H 9.378601 7.280245 9.397918 4.963855 8.061426 40 H 7.076239 6.398957 7.495836 2.707332 5.603922 41 H 3.371094 5.068193 4.058566 3.174318 4.530462 42 H 3.392060 7.764048 4.608187 6.933762 6.070017 43 H 2.137565 7.881443 3.954696 6.553470 4.571055 44 H 2.792001 5.162235 2.694253 3.639104 2.571644 45 H 4.094195 4.606676 3.797310 2.549807 3.052561 46 H 4.261725 7.299519 6.146588 2.623863 3.063630 47 H 4.435731 8.523278 6.748374 3.873246 2.518949 48 H 3.082648 7.767290 5.619029 3.724056 2.482656 36 37 38 39 40 36 H 0.000000 37 H 2.325083 0.000000 38 H 4.727489 2.463476 0.000000 39 H 6.303328 4.963164 4.306347 0.000000 40 H 4.756263 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737243 9.999369 7.254146 5.385796 42 H 11.086353 12.184586 13.838452 11.504212 9.449532 43 H 9.710701 11.110932 13.067738 11.483632 9.191307 44 H 5.971084 7.013228 8.966943 8.252827 6.073538 45 H 4.767257 5.424412 7.242465 6.626184 4.571408 46 H 5.816238 6.863622 8.427888 6.311760 3.970369 47 H 5.433830 7.013310 8.901893 7.516252 5.117662 48 H 6.732678 8.112856 9.909476 8.021043 5.636736 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948246 4.503273 0.000000 45 H 4.540853 7.162934 6.064425 1.773673 0.000000 46 H 3.524529 6.458481 6.095843 4.759807 4.397127 47 H 4.917693 6.928893 6.018022 4.917786 4.842360 48 H 3.562242 5.191763 4.590864 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373175290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829265815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003159 -0.000002046 2 9 -0.000000422 -0.000001519 -0.000000931 3 9 0.000002353 0.000003041 0.000001424 4 8 0.000000630 0.000000866 0.000000325 5 7 -0.000001986 0.000000669 0.000001016 6 7 -0.000002404 0.000001427 0.000001406 7 7 -0.000002807 0.000002421 0.000002257 8 7 0.000000454 -0.000000945 -0.000000637 9 7 -0.000000088 0.000001733 0.000001071 10 6 -0.000002878 0.000002348 0.000002318 11 6 -0.000002587 0.000001256 0.000001544 12 6 -0.000001541 -0.000000343 0.000000187 13 6 0.000000301 -0.000000015 -0.000000080 14 6 0.000000753 -0.000001356 -0.000001063 15 6 0.000002504 -0.000000986 -0.000001283 16 6 0.000000423 -0.000001720 -0.000001187 17 6 -0.000000533 -0.000002916 -0.000001793 18 6 0.000000027 -0.000001499 -0.000001172 19 6 0.000000209 0.000000989 0.000000949 20 6 -0.000000064 -0.000000938 -0.000000521 21 6 -0.000000809 -0.000001223 -0.000000741 22 6 -0.000000914 -0.000000705 -0.000000236 23 6 -0.000000164 0.000000524 0.000000254 24 6 0.000000769 0.000000983 0.000000288 25 6 0.000000672 0.000000140 -0.000000035 26 6 0.000000536 0.000000304 0.000000083 27 6 0.000001341 0.000001539 0.000000690 28 6 0.000001626 0.000001906 0.000000923 29 6 0.000001271 0.000001223 0.000000450 30 6 0.000000587 0.000000030 -0.000000107 31 6 0.000000197 -0.000000402 -0.000000290 32 1 -0.000003134 0.000003165 0.000002845 33 1 -0.000002337 0.000000866 0.000001103 34 1 0.000000544 0.000000458 0.000000219 35 1 0.000000360 -0.000002043 -0.000001448 36 1 -0.000000792 -0.000003532 -0.000002121 37 1 -0.000001453 -0.000002262 -0.000001129 38 1 -0.000001437 -0.000001097 -0.000000334 39 1 0.000001391 0.000001827 0.000000900 40 1 0.000001361 0.000000674 0.000000123 41 1 0.000001580 0.000002092 0.000000998 42 1 0.000001556 0.000001547 0.000000641 43 1 0.000000266 -0.000000578 -0.000000452 44 1 -0.000001914 -0.000001068 -0.000000246 45 1 -0.000001774 -0.000000622 -0.000000026 46 1 0.000002878 -0.000000359 -0.000000903 47 1 0.000002893 -0.000001906 -0.000001995 48 1 0.000002807 -0.000000834 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000036 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 78 DE= 2.09D-11 DEPred=-2.12D-11 R=-9.86D-01 Trust test=-9.86D-01 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00295 0.00330 0.00427 0.00844 Eigenvalues --- 0.00891 0.01058 0.01448 0.01569 0.01649 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02241 0.02243 0.02277 0.02294 0.02432 Eigenvalues --- 0.02488 0.02560 0.02987 0.03354 0.04522 Eigenvalues --- 0.04809 0.04838 0.05168 0.05520 0.05547 Eigenvalues --- 0.05644 0.06004 0.06294 0.06661 0.06872 Eigenvalues --- 0.07694 0.08425 0.08461 0.09457 0.12535 Eigenvalues --- 0.15036 0.15724 0.15790 0.15912 0.15998 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16029 0.16055 0.16158 0.16880 0.18483 Eigenvalues --- 0.19384 0.19452 0.20863 0.22052 0.22192 Eigenvalues --- 0.22649 0.22982 0.23405 0.23659 0.23950 Eigenvalues --- 0.24400 0.24679 0.24868 0.24999 0.25038 Eigenvalues --- 0.25100 0.25349 0.25847 0.25941 0.27298 Eigenvalues --- 0.28473 0.29394 0.30227 0.30402 0.30812 Eigenvalues --- 0.31470 0.33302 0.34433 0.34470 0.34540 Eigenvalues --- 0.34669 0.34765 0.34952 0.34983 0.35311 Eigenvalues --- 0.35361 0.35389 0.35416 0.35432 0.35502 Eigenvalues --- 0.35762 0.35932 0.36132 0.36500 0.36990 Eigenvalues --- 0.40535 0.41285 0.42049 0.42192 0.42308 Eigenvalues --- 0.43048 0.43775 0.45380 0.45868 0.46412 Eigenvalues --- 0.46469 0.46900 0.47029 0.47223 0.47419 Eigenvalues --- 0.47836 0.47894 0.49107 0.50928 0.52393 Eigenvalues --- 0.52656 0.53895 0.54324 0.55853 0.59381 Eigenvalues --- 0.64247 0.67577 1.27110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.30101673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60965451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 -0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 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3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.192768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980031 6.701041 2 9 0 -2.023375 10.794029 2.825018 3 9 0 2.453627 9.489745 0.045722 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151008 5.101072 6 7 0 2.099162 10.864258 5.943961 7 7 0 2.720112 12.465426 4.470020 8 7 0 -0.528353 7.361665 6.474602 9 7 0 3.815261 4.274207 11.918046 10 6 0 3.051929 11.679431 5.526756 11 6 0 1.474361 12.097748 4.227887 12 6 0 -0.145476 10.401978 5.141275 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387693 8.318531 4.368461 15 6 0 -1.373740 7.096060 3.443591 16 6 0 -1.518342 7.871264 5.796140 17 6 0 -2.201464 7.295580 8.058542 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017583 4.745701 11.214968 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089193 6.422522 10.051706 22 6 0 0.858091 5.860016 10.892432 23 6 0 2.036349 5.324096 10.351618 24 6 0 2.254312 5.359008 8.967170 25 6 0 1.297615 5.920762 8.135310 26 6 0 0.057073 9.646512 2.764079 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382599 10.608163 0.125780 30 6 0 -0.760671 10.930800 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019784 11.711741 6.008373 33 1 0 0.825633 12.483188 3.454278 34 1 0 0.860966 7.951813 5.348073 35 1 0 -2.244081 8.951526 4.121468 36 1 0 -2.739458 7.102559 8.976079 37 1 0 -0.985693 6.857052 10.482778 38 1 0 0.698364 5.840187 11.965565 39 1 0 3.167653 4.944084 8.553200 40 1 0 1.457880 5.943480 7.062756 41 1 0 1.969169 8.714695 2.472975 42 1 0 0.530391 10.966642 -0.887197 43 1 0 -1.543316 11.551549 0.427778 44 1 0 -0.972222 11.058492 4.867400 45 1 0 -0.283420 10.075675 6.173363 46 1 0 -0.493030 6.482797 3.647099 47 1 0 -2.268692 6.487758 3.597700 48 1 0 -1.344308 7.409098 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410564 3.869597 5.494340 2.822012 0.000000 6 N 5.903556 5.169918 6.066643 3.049076 1.349048 7 N 7.600621 5.291527 5.338549 4.400525 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038711 8.928113 10.060438 10 C 7.186180 5.817390 5.932488 3.982870 2.080086 11 C 6.561681 3.987716 5.025052 3.737047 1.345318 12 C 4.052632 3.007533 5.792423 2.422962 1.441628 13 C 4.016805 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985700 5.900301 2.440975 3.831055 15 C 3.744851 3.805212 5.650131 2.943412 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297669 9.523105 4.945675 5.866512 18 C 2.542094 6.307700 8.759632 4.032417 5.282371 19 C 8.185282 11.505859 12.148089 7.894878 9.063118 20 C 3.980492 7.581795 9.431818 4.690864 5.974308 21 C 4.701271 8.664649 10.770028 6.003690 6.946047 22 C 6.075833 9.885874 11.548670 6.882479 7.847689 23 C 6.760518 10.151416 11.123769 6.684769 7.900949 24 C 6.290486 9.250086 9.833359 5.536751 7.061146 25 C 4.973158 7.935799 8.917143 4.407169 6.050373 26 C 5.253352 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575220 28 C 7.601751 4.083195 1.345368 4.031753 4.576940 29 C 7.845741 3.620655 2.355084 4.944346 5.053956 30 C 6.922781 2.347202 3.613452 4.795263 4.638893 31 C 5.590269 1.356291 4.072519 3.683150 3.632077 32 H 7.976577 6.891713 6.553115 4.702680 3.121997 33 H 6.739754 3.371360 4.819680 4.225092 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216571 35 H 2.857147 2.263694 6.242583 3.360546 4.109056 36 H 2.451843 7.209388 10.602738 6.007186 6.785052 37 H 4.427605 8.672823 11.300094 6.506789 7.189659 38 H 6.778053 10.747000 12.588998 7.901565 8.687696 39 H 7.115989 9.694364 9.672127 5.731785 7.401209 40 H 4.910688 7.321570 7.925041 3.572331 5.577196 41 H 6.562664 4.515304 2.593638 2.245983 3.690956 42 H 8.884604 4.509107 2.598153 5.988992 6.016781 43 H 7.363402 2.559503 4.513597 5.765325 5.376940 44 H 4.115165 2.312183 6.119313 3.364116 2.073144 45 H 3.468129 3.841209 6.736670 2.722465 2.044615 46 H 4.222892 4.648064 5.540257 2.598876 5.137938 47 H 3.519445 4.381917 6.627878 3.930628 5.937805 48 H 4.645581 3.478847 4.927513 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373323 0.000000 9 N 9.058889 11.125131 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811658 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428253 3.594440 3.341834 9.957994 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233195 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157888 10.329810 6.703239 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975141 7.989163 2.304894 7.760506 7.295631 18 C 5.184267 7.302432 1.376093 6.856753 6.486264 19 C 8.127961 10.255583 6.472094 1.163149 8.968476 20 C 5.548386 7.778877 2.454813 5.389979 6.765629 21 C 6.433621 8.692761 3.724315 4.831485 7.614257 22 C 7.146332 9.399252 4.867689 3.508779 8.213951 23 C 7.079885 9.276817 5.075494 2.592392 8.043692 24 C 6.282645 8.422737 4.238721 3.510132 7.240192 25 C 5.466502 7.634820 2.858026 4.833092 6.560827 26 C 3.970476 4.236542 4.396730 11.259696 4.553493 27 C 4.302735 4.256870 5.161151 11.412798 4.605520 28 C 5.370636 4.787568 6.516201 12.722895 5.422546 29 C 6.071524 5.271225 7.188680 13.818817 6.119107 30 C 5.841232 5.250455 6.664542 13.701314 6.079295 31 C 4.860594 4.753973 5.332191 12.487253 5.347591 32 H 2.100277 2.150284 6.310791 9.501735 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220333 4.959849 1.883494 8.088090 4.327514 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837862 8.880981 3.348658 7.721340 8.147745 37 H 6.795211 9.018875 4.065620 5.637398 8.007489 38 H 7.966382 10.206099 5.828413 3.488495 9.005237 39 H 6.557305 8.569903 4.881160 3.491465 7.384961 40 H 5.086944 7.131009 2.510437 5.649563 6.148286 41 H 4.084760 4.315100 4.907273 10.598838 4.391766 42 H 7.009725 5.978378 8.265160 14.817331 6.928564 43 H 6.645923 5.945730 7.426262 14.618493 6.865289 44 H 3.260385 3.971235 4.055447 10.893032 4.124816 45 H 2.520156 4.199225 2.741640 9.135514 3.756951 46 H 5.585001 6.840565 2.961153 9.583726 6.565428 47 H 6.613384 7.834643 3.474055 10.542413 7.680087 48 H 6.031489 6.810634 4.159029 11.274095 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158662 4.731516 4.782193 3.914760 4.692836 18 C 6.609503 4.329698 4.227930 3.662465 4.346791 19 C 10.259310 8.881901 8.854027 8.890794 9.230504 20 C 7.305627 5.296643 5.227193 4.916818 5.465516 21 C 8.280686 6.320725 6.463670 6.130271 6.765419 22 C 9.149058 7.396781 7.524677 7.324618 7.873633 23 C 9.148677 7.595586 7.557666 7.515908 7.905024 24 C 8.275249 6.769638 6.534993 6.570471 6.833011 25 C 7.311249 5.579252 5.285946 5.210501 5.525368 26 C 3.187475 2.502562 1.520227 2.534744 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699756 29 C 4.498676 5.047432 4.346545 5.135825 5.140765 30 C 4.214215 4.366171 3.844328 4.425914 4.669254 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519119 4.804051 5.818806 34 H 4.338185 2.656877 1.921419 2.480038 3.058313 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077965 5.685123 5.841082 4.953382 5.698566 37 H 8.522935 6.465610 6.754540 6.299396 7.053925 38 H 9.981528 8.251844 8.484843 8.258923 8.859733 39 H 8.529389 7.239244 6.882673 7.046283 7.166823 40 H 6.775823 5.112831 4.579425 4.582289 4.737602 41 H 3.843124 3.799799 2.721869 3.875350 3.838895 42 H 5.323021 6.092463 5.430840 6.189788 6.112515 43 H 4.883189 5.049012 4.694394 5.099570 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032594 2.500855 3.717118 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429243 2.797590 24 C 5.531707 4.942657 3.759901 2.451801 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850563 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130064 8.517351 7.879108 11.761413 8.698705 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513045 6.827972 6.574228 11.410094 7.713691 32 H 6.742784 7.899975 7.000941 8.754356 7.067404 33 H 5.678765 7.567948 7.152584 11.175941 7.999192 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747240 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882316 4.631281 2.673367 3.409566 40 H 3.765444 4.026234 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048182 9.605934 13.832882 10.571233 43 H 6.508797 8.762135 8.637902 13.545658 9.826045 44 H 3.364406 5.084676 4.956135 9.801097 6.064946 45 H 2.554752 3.868039 3.482117 8.045062 4.412430 46 H 2.756353 4.800020 4.171415 8.521417 5.053215 47 H 2.703748 4.533896 4.422268 9.434100 5.598107 48 H 3.435149 5.727508 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970258 9.002739 8.953858 7.854227 6.653592 27 C 8.631968 9.526701 9.276598 8.065692 6.996285 28 C 10.018283 10.911249 10.636135 9.404695 8.362122 29 C 10.782680 11.776748 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823558 8.251849 7.974948 7.226934 6.743108 33 H 9.005255 9.959598 10.014575 9.120692 8.074668 34 H 5.036437 5.925837 5.772512 4.664967 3.476280 35 H 6.797582 8.063924 8.384218 7.524796 6.151429 36 H 2.939954 4.261301 5.278577 5.289404 4.289697 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349731 42 H 11.861386 12.843078 12.665591 11.468478 10.366058 43 H 11.001881 12.151926 12.250624 11.211189 9.959052 44 H 7.010633 8.165489 8.485956 7.726755 6.498282 45 H 5.331491 6.429965 6.739188 6.040893 4.859240 46 H 6.417609 7.396501 7.258851 6.092121 4.864805 47 H 6.812391 7.961404 8.093386 7.110756 5.799132 48 H 7.819728 8.912245 8.891412 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522109 5.430771 6.214701 7.003706 7.075292 33 H 3.018905 3.481521 3.849924 3.845894 3.420912 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271948 8.291979 9.588567 10.018198 9.197054 37 H 8.273256 9.076828 10.449936 11.100021 10.460147 38 H 9.978312 10.545622 11.931041 12.767686 12.311529 39 H 8.080993 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954915 4.911319 0.000000 35 H 2.820580 7.100367 4.726619 3.485011 0.000000 36 H 7.826839 8.702826 8.494193 5.181381 5.218364 37 H 9.080467 8.285113 9.183361 5.565415 6.814442 38 H 10.967221 8.999728 10.797576 6.948137 8.936905 39 H 9.378622 7.280346 9.397986 4.963877 8.061433 40 H 7.076264 6.399055 7.495907 2.707369 5.603930 41 H 3.371094 5.068170 4.058592 3.174318 4.530463 42 H 3.392060 7.764014 4.608197 6.933762 6.070017 43 H 2.137565 7.881420 3.954690 6.553470 4.571055 44 H 2.792005 5.162236 2.694245 3.639104 2.571643 45 H 4.094198 4.606679 3.797306 2.549806 3.052569 46 H 4.261730 7.299518 6.146604 2.623857 3.063630 47 H 4.435729 8.523278 6.748377 3.873244 2.518947 48 H 3.082649 7.767277 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325103 0.000000 38 H 4.727497 2.463478 0.000000 39 H 6.303317 4.963165 4.306347 0.000000 40 H 4.756250 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737219 9.999350 7.254172 5.385828 42 H 11.086354 12.184562 13.838433 11.504235 9.449558 43 H 9.710702 11.110908 13.067721 11.483654 9.191330 44 H 5.971078 7.013183 8.966912 8.252858 6.073576 45 H 4.767259 5.424369 7.242435 6.626217 4.571453 46 H 5.816233 6.863620 8.427884 6.311740 3.970343 47 H 5.433835 7.013328 8.901906 7.516233 5.117636 48 H 6.732679 8.112856 9.909473 8.021028 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524537 6.458490 6.095850 4.759805 4.397126 47 H 4.917695 6.928893 6.018020 4.917783 4.842365 48 H 3.562238 5.191765 4.590868 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370787208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826877607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000003229 -0.000002061 2 9 -0.000000501 -0.000001525 -0.000000840 3 9 0.000002289 0.000003064 0.000001489 4 8 0.000000680 0.000000786 0.000000525 5 7 -0.000002191 0.000000575 0.000001075 6 7 -0.000002411 0.000001499 0.000001516 7 7 -0.000002809 0.000002203 0.000002318 8 7 0.000000476 -0.000000969 -0.000000875 9 7 0.000000002 0.000001674 0.000001144 10 6 -0.000002834 0.000002540 0.000002191 11 6 -0.000002407 0.000001410 0.000001454 12 6 -0.000001380 -0.000000300 0.000000145 13 6 0.000000105 -0.000000160 -0.000000106 14 6 0.000000808 -0.000001190 -0.000001086 15 6 0.000002451 -0.000001159 -0.000001341 16 6 0.000000383 -0.000001746 -0.000001261 17 6 -0.000000456 -0.000002817 -0.000001715 18 6 -0.000000066 -0.000001583 -0.000001000 19 6 -0.000000142 0.000001201 0.000000676 20 6 -0.000000040 -0.000000892 -0.000000583 21 6 -0.000000838 -0.000001386 -0.000000678 22 6 -0.000000825 -0.000000719 -0.000000266 23 6 0.000000062 0.000000402 0.000000318 24 6 0.000000770 0.000000921 0.000000536 25 6 0.000000720 0.000000306 -0.000000014 26 6 0.000000581 0.000000366 0.000000054 27 6 0.000001256 0.000001520 0.000000700 28 6 0.000001713 0.000001907 0.000000793 29 6 0.000001248 0.000001194 0.000000522 30 6 0.000000545 0.000000026 -0.000000126 31 6 0.000000320 -0.000000392 -0.000000335 32 1 -0.000003190 0.000003129 0.000002855 33 1 -0.000002374 0.000000887 0.000001115 34 1 0.000000620 0.000000525 0.000000122 35 1 0.000000420 -0.000002014 -0.000001413 36 1 -0.000000818 -0.000003472 -0.000002114 37 1 -0.000001471 -0.000002261 -0.000001147 38 1 -0.000001437 -0.000001088 -0.000000375 39 1 0.000001348 0.000001852 0.000000888 40 1 0.000001344 0.000000652 0.000000090 41 1 0.000001596 0.000002093 0.000001004 42 1 0.000001574 0.000001550 0.000000632 43 1 0.000000278 -0.000000577 -0.000000443 44 1 -0.000001892 -0.000001030 -0.000000236 45 1 -0.000001829 -0.000000724 -0.000000039 46 1 0.000002866 -0.000000342 -0.000000935 47 1 0.000002898 -0.000001892 -0.000001963 48 1 0.000002791 -0.000000815 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 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 79 DE= -6.37D-11 DEPred=-1.19D-11 R= 5.34D+00 Trust test= 5.34D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00299 0.00333 0.00432 0.00845 Eigenvalues --- 0.00891 0.01060 0.01439 0.01571 0.01649 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02278 0.02293 0.02432 Eigenvalues --- 0.02488 0.02557 0.02986 0.03354 0.04519 Eigenvalues --- 0.04806 0.04837 0.05167 0.05522 0.05552 Eigenvalues --- 0.05644 0.06006 0.06312 0.06669 0.06876 Eigenvalues --- 0.07672 0.08428 0.08461 0.09454 0.12535 Eigenvalues --- 0.15068 0.15714 0.15767 0.15907 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16028 0.16050 0.16159 0.16851 0.18488 Eigenvalues --- 0.19400 0.19448 0.20908 0.22052 0.22177 Eigenvalues --- 0.22658 0.22982 0.23405 0.23659 0.23936 Eigenvalues --- 0.24383 0.24681 0.24878 0.24995 0.25037 Eigenvalues --- 0.25097 0.25358 0.25845 0.25954 0.27238 Eigenvalues --- 0.28405 0.29407 0.30228 0.30408 0.30815 Eigenvalues --- 0.31435 0.33299 0.34434 0.34473 0.34539 Eigenvalues --- 0.34667 0.34767 0.34953 0.34987 0.35311 Eigenvalues --- 0.35361 0.35388 0.35421 0.35431 0.35501 Eigenvalues --- 0.35765 0.35933 0.36143 0.36499 0.36992 Eigenvalues --- 0.40509 0.41271 0.42093 0.42169 0.42311 Eigenvalues --- 0.43021 0.43780 0.45380 0.45829 0.46376 Eigenvalues --- 0.46500 0.46916 0.47027 0.47220 0.47416 Eigenvalues --- 0.47833 0.47895 0.49147 0.50895 0.52324 Eigenvalues --- 0.52661 0.53865 0.54315 0.55848 0.59356 Eigenvalues --- 0.64294 0.67588 1.27124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.12331955D-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= 2.60356825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.597016D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023375 10.794030 2.825019 3 9 0 2.453624 9.489744 0.045720 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085634 11.151006 5.101074 6 7 0 2.099160 10.864256 5.943966 7 7 0 2.720118 12.465419 4.470023 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815263 4.274210 11.918046 10 6 0 3.051930 11.679426 5.526762 11 6 0 1.474367 12.097744 4.227887 12 6 0 -0.145476 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387694 8.318531 4.368461 15 6 0 -1.373742 7.096060 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201464 7.295582 8.058542 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017584 4.745704 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089196 6.422516 10.051705 22 6 0 0.858089 5.860010 10.892431 23 6 0 2.036350 5.324098 10.351618 24 6 0 2.254317 5.359018 8.967170 25 6 0 1.297619 5.920771 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809627 0.732616 29 6 0 0.382597 10.608162 0.125779 30 6 0 -0.760673 10.930800 0.851131 31 6 0 -0.902510 10.449403 2.143535 32 1 0 4.019784 11.711734 6.008383 33 1 0 0.825643 12.483183 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739458 7.102563 8.976080 37 1 0 -0.985700 6.857039 10.482777 38 1 0 0.698358 5.840175 11.965563 39 1 0 3.167661 4.944100 8.553200 40 1 0 1.457887 5.943495 7.062758 41 1 0 1.969168 8.714694 2.472973 42 1 0 0.530388 10.966641 -0.887198 43 1 0 -1.543317 11.551549 0.427778 44 1 0 -0.972221 11.058494 4.867397 45 1 0 -0.283423 10.075676 6.173361 46 1 0 -0.493032 6.482797 3.647099 47 1 0 -2.268694 6.487759 3.597700 48 1 0 -1.344310 7.409098 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410563 3.869598 5.494342 2.822011 0.000000 6 N 5.903551 5.169919 6.066650 3.049076 1.349048 7 N 7.600620 5.291532 5.338551 4.400521 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341732 9 N 9.345731 12.620653 13.038711 8.928112 10.060433 10 C 7.186176 5.817393 5.932496 3.982868 2.080086 11 C 6.561681 3.987720 5.025051 3.737044 1.345318 12 C 4.052631 3.007531 5.792423 2.422962 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744852 3.805212 5.650131 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297668 9.523105 4.945675 5.866509 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505858 12.148089 7.894877 9.063114 20 C 3.980493 7.581794 9.431819 4.690864 5.974304 21 C 4.701271 8.664651 10.770031 6.003692 6.946049 22 C 6.075833 9.885875 11.548673 6.882481 7.847690 23 C 6.760518 10.151414 11.123770 6.684768 7.900945 24 C 6.290487 9.250082 9.833356 5.536747 7.061137 25 C 4.973159 7.935796 8.917140 4.407165 6.050363 26 C 5.253352 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601751 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053959 30 C 6.922780 2.347202 3.613452 4.795263 4.638895 31 C 5.590268 1.356292 4.072519 3.683150 3.632079 32 H 7.976572 6.891716 6.553125 4.702678 3.121997 33 H 6.739757 3.371366 4.819675 4.225088 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007185 6.785049 37 H 4.427605 8.672827 11.300099 6.506793 7.189667 38 H 6.778052 10.747002 12.589002 7.901568 8.687700 39 H 7.115990 9.694359 9.672122 5.731779 7.401196 40 H 4.910689 7.321564 7.925036 3.572323 5.577181 41 H 6.562664 4.515304 2.593638 2.245984 3.690957 42 H 8.884603 4.509108 2.598153 5.988993 6.016783 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115167 2.312180 6.119311 3.364116 2.073144 45 H 3.468126 3.841206 6.736671 2.722466 2.044615 46 H 4.222892 4.648064 5.540257 2.598878 5.137938 47 H 3.519445 4.381916 6.627878 3.930629 5.937805 48 H 4.645581 3.478846 4.927512 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058882 11.125120 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811647 0.000000 11 C 2.203812 1.321254 5.611511 11.217220 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270819 4.339002 2.937752 9.936378 4.233196 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157888 10.329811 6.703239 16 C 4.697464 6.389788 1.303871 8.880534 5.955001 17 C 5.975135 7.989159 2.304894 7.760507 7.295625 18 C 5.184261 7.302427 1.376093 6.856754 6.486258 19 C 8.127954 10.255573 6.472094 1.163149 8.968465 20 C 5.548379 7.778871 2.454813 5.389979 6.765622 21 C 6.433620 8.692761 3.724316 4.831485 7.614255 22 C 7.146330 9.399250 4.867690 3.508779 8.213948 23 C 7.079879 9.276808 5.075494 2.592391 8.043682 24 C 6.282633 8.422722 4.238720 3.510132 7.240176 25 C 5.466489 7.634806 2.858025 4.833092 6.560811 26 C 3.970480 4.236544 4.396729 11.259696 4.553497 27 C 4.302741 4.256872 5.161150 11.412798 4.605525 28 C 5.370643 4.787572 6.516201 12.722895 5.422552 29 C 6.071530 5.271231 7.188680 13.818817 6.119115 30 C 5.841236 5.250461 6.664541 13.701313 6.079301 31 C 4.860597 4.753977 5.332190 12.487252 5.347595 32 H 2.100277 2.150284 6.310785 9.501722 1.081547 33 H 3.231305 2.149673 6.098001 12.163900 3.146042 34 H 3.220331 4.959844 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926096 6.120786 36 H 6.837855 8.880976 3.348658 7.721341 8.147738 37 H 6.795215 9.018881 4.065622 5.637397 8.007493 38 H 7.966383 10.206101 5.828415 3.488495 9.005238 39 H 6.557289 8.569882 4.881159 3.491465 7.384940 40 H 5.086925 7.130988 2.510435 5.649563 6.148264 41 H 4.084766 4.315099 4.907273 10.598838 4.391770 42 H 7.009731 5.978384 8.265160 14.817331 6.928572 43 H 6.645927 5.945737 7.426261 14.618492 6.865296 44 H 3.260385 3.971235 4.055449 10.893033 4.124816 45 H 2.520155 4.199225 2.741640 9.135515 3.756951 46 H 5.585002 6.840564 2.961153 9.583727 6.565428 47 H 6.613384 7.834643 3.474056 10.542414 7.680087 48 H 6.031491 6.810635 4.159029 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731516 4.782192 3.914760 4.692836 18 C 6.609500 4.329698 4.227930 3.662465 4.346791 19 C 10.259304 8.881900 8.854026 8.890795 9.230505 20 C 7.305623 5.296643 5.227193 4.916818 5.465516 21 C 8.280688 6.320730 6.463673 6.130272 6.765419 22 C 9.149058 7.396785 7.524679 7.324619 7.873634 23 C 9.148671 7.595585 7.557666 7.515908 7.905025 24 C 8.275237 6.769634 6.534989 6.570471 6.833012 25 C 7.311238 5.579247 5.285942 5.210501 5.525370 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699756 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425913 4.669254 31 C 3.565262 3.092213 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519118 4.804052 5.818806 34 H 4.338181 2.656877 1.921419 2.480038 3.058314 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077963 5.685122 5.841082 4.953382 5.698566 37 H 8.522943 6.465619 6.754545 6.299398 7.053925 38 H 9.981533 8.251850 8.484847 8.258924 8.859733 39 H 8.529373 7.239237 6.882668 7.046282 7.166825 40 H 6.775806 5.112822 4.579418 4.582288 4.737605 41 H 3.843122 3.799800 2.721869 3.875350 3.838896 42 H 5.323024 6.092463 5.430839 6.189787 6.112515 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698706 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410093 7.713690 32 H 6.742781 7.899967 7.000933 8.754342 7.067394 33 H 5.678766 7.567949 7.152583 11.175935 7.999190 34 H 2.422469 4.141952 3.118420 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631282 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364408 5.084678 4.956137 9.801098 6.064948 45 H 2.554751 3.868037 3.482117 8.045064 4.412430 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533896 4.422268 9.434101 5.598108 48 H 3.435149 5.727508 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953857 7.854224 6.653588 27 C 8.631971 9.526703 9.276598 8.065690 6.996282 28 C 10.018286 10.911251 10.636135 9.404693 8.362119 29 C 10.782682 11.776750 11.628586 10.451174 9.325315 30 C 10.267719 11.364902 11.380584 10.295873 9.077237 31 C 8.911591 10.035209 10.113272 9.079624 7.826267 32 H 7.823554 8.251843 7.974935 7.226915 6.743089 33 H 9.005259 9.959600 10.014571 9.120682 8.074658 34 H 5.036439 5.925838 5.772511 4.664964 3.476276 35 H 6.797584 8.063924 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315495 6.349728 42 H 11.861389 12.843080 12.665590 11.468476 10.366055 43 H 11.001883 12.151927 12.250623 11.211186 9.959048 44 H 7.010640 8.165494 8.485957 7.726753 6.498279 45 H 5.331496 6.429969 6.739189 6.040890 4.859236 46 H 6.417608 7.396501 7.258852 6.092123 4.864807 47 H 6.812390 7.961403 8.093388 7.110759 5.799136 48 H 7.819728 8.912245 8.891413 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430778 6.214710 7.003715 7.075300 33 H 3.018904 3.481517 3.849921 3.845893 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197052 37 H 8.273261 9.076833 10.449941 11.100025 10.460151 38 H 9.978315 10.545626 11.931045 12.767690 12.311533 39 H 8.080988 8.106290 9.389791 10.528989 10.516380 40 H 5.844079 6.074350 7.418295 8.428347 8.269191 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330381 3.686410 4.788434 5.494093 5.260589 47 H 4.010217 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954911 4.911316 0.000000 35 H 2.820579 7.100367 4.726622 3.485012 0.000000 36 H 7.826837 8.702817 8.494194 5.181381 5.218364 37 H 9.080471 8.285115 9.183370 5.565419 6.814445 38 H 10.967224 8.999726 10.797582 6.948139 8.936907 39 H 9.378617 7.280321 9.397971 4.963872 8.061432 40 H 7.076258 6.399031 7.495892 2.707361 5.603928 41 H 3.371094 5.068175 4.058586 3.174318 4.530463 42 H 3.392060 7.764024 4.608196 6.933762 6.070016 43 H 2.137565 7.881428 3.954694 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549808 3.052567 46 H 4.261730 7.299518 6.146603 2.623859 3.063630 47 H 4.435728 8.523278 6.748378 3.873246 2.518947 48 H 3.082649 7.767279 5.619036 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325099 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737224 9.999354 7.254166 5.385822 42 H 11.086353 12.184567 13.838437 11.504231 9.449552 43 H 9.710700 11.110912 13.067723 11.483649 9.191325 44 H 5.971079 7.013194 8.966920 8.252852 6.073569 45 H 4.767257 5.424378 7.242442 6.626212 4.571445 46 H 5.816234 6.863620 8.427884 6.311743 3.970347 47 H 5.433836 7.013325 8.901905 7.516237 5.117642 48 H 6.732680 8.112856 9.909473 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759806 4.397127 47 H 4.917695 6.928892 6.018019 4.917784 4.842364 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371900548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827990971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000005 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003236 -0.000002062 2 9 -0.000000461 -0.000001518 -0.000000933 3 9 0.000002337 0.000003052 0.000001442 4 8 0.000000666 0.000000846 0.000000341 5 7 -0.000002198 0.000000619 0.000001206 6 7 -0.000002393 0.000001419 0.000001409 7 7 -0.000002725 0.000002287 0.000002475 8 7 0.000000444 -0.000000964 -0.000000838 9 7 -0.000000100 0.000001735 0.000001059 10 6 -0.000002869 0.000002562 0.000002121 11 6 -0.000002458 0.000001230 0.000001402 12 6 -0.000001436 -0.000000301 0.000000152 13 6 0.000000177 -0.000000096 -0.000000113 14 6 0.000000835 -0.000001320 -0.000001027 15 6 0.000002467 -0.000001062 -0.000001305 16 6 0.000000390 -0.000001712 -0.000001198 17 6 -0.000000519 -0.000002801 -0.000001767 18 6 -0.000000070 -0.000001567 -0.000001017 19 6 0.000000148 0.000001027 0.000000910 20 6 -0.000000014 -0.000000915 -0.000000510 21 6 -0.000000858 -0.000001338 -0.000000701 22 6 -0.000000863 -0.000000676 -0.000000279 23 6 -0.000000087 0.000000479 0.000000276 24 6 0.000000756 0.000000925 0.000000414 25 6 0.000000724 0.000000267 -0.000000049 26 6 0.000000605 0.000000333 0.000000078 27 6 0.000001297 0.000001504 0.000000708 28 6 0.000001654 0.000001902 0.000000886 29 6 0.000001280 0.000001217 0.000000460 30 6 0.000000550 0.000000033 -0.000000099 31 6 0.000000220 -0.000000375 -0.000000301 32 1 -0.000003186 0.000003138 0.000002850 33 1 -0.000002398 0.000000902 0.000001082 34 1 0.000000553 0.000000498 0.000000183 35 1 0.000000415 -0.000002006 -0.000001424 36 1 -0.000000791 -0.000003497 -0.000002118 37 1 -0.000001456 -0.000002246 -0.000001144 38 1 -0.000001430 -0.000001074 -0.000000342 39 1 0.000001369 0.000001818 0.000000881 40 1 0.000001338 0.000000637 0.000000090 41 1 0.000001587 0.000002095 0.000000999 42 1 0.000001564 0.000001550 0.000000635 43 1 0.000000273 -0.000000577 -0.000000455 44 1 -0.000001900 -0.000001036 -0.000000219 45 1 -0.000001788 -0.000000685 -0.000000025 46 1 0.000002874 -0.000000340 -0.000000928 47 1 0.000002896 -0.000001907 -0.000001971 48 1 0.000002791 -0.000000827 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001451 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 0.000000037 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 80 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00318 0.00351 0.00460 0.00842 Eigenvalues --- 0.00889 0.01054 0.01442 0.01569 0.01649 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02243 0.02279 0.02293 0.02430 Eigenvalues --- 0.02488 0.02561 0.02991 0.03355 0.04519 Eigenvalues --- 0.04816 0.04840 0.05171 0.05521 0.05545 Eigenvalues --- 0.05644 0.06004 0.06292 0.06660 0.06867 Eigenvalues --- 0.07603 0.08427 0.08462 0.09447 0.12524 Eigenvalues --- 0.15007 0.15672 0.15766 0.15908 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16027 0.16046 0.16158 0.16845 0.18486 Eigenvalues --- 0.19372 0.19446 0.20953 0.22052 0.22153 Eigenvalues --- 0.22655 0.22983 0.23402 0.23659 0.23934 Eigenvalues --- 0.24385 0.24679 0.24873 0.24995 0.25038 Eigenvalues --- 0.25098 0.25363 0.25843 0.25946 0.27235 Eigenvalues --- 0.28381 0.29385 0.30242 0.30398 0.30804 Eigenvalues --- 0.31436 0.33300 0.34426 0.34472 0.34534 Eigenvalues --- 0.34663 0.34746 0.34951 0.34989 0.35307 Eigenvalues --- 0.35361 0.35387 0.35421 0.35429 0.35501 Eigenvalues --- 0.35763 0.35934 0.36156 0.36495 0.36997 Eigenvalues --- 0.40357 0.41294 0.42062 0.42179 0.42313 Eigenvalues --- 0.43015 0.43763 0.45380 0.45838 0.46295 Eigenvalues --- 0.46499 0.46904 0.47012 0.47216 0.47414 Eigenvalues --- 0.47830 0.47901 0.49121 0.50894 0.52234 Eigenvalues --- 0.52677 0.53917 0.54331 0.55850 0.59313 Eigenvalues --- 0.64293 0.67609 1.27169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.16798266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55906283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 -0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89278 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 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2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.910306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701041 2 9 0 -2.023377 10.794023 2.825016 3 9 0 2.453635 9.489757 0.045727 4 8 0 1.048728 8.394751 4.496551 5 7 0 1.085627 11.151007 5.101075 6 7 0 2.099158 10.864255 5.943961 7 7 0 2.720102 12.465435 4.470029 8 7 0 -0.528353 7.361659 6.474598 9 7 0 3.815260 4.274203 11.918044 10 6 0 3.051922 11.679435 5.526759 11 6 0 1.474351 12.097754 4.227894 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085827 9.166863 4.199560 14 6 0 -1.387692 8.318526 4.368458 15 6 0 -1.373735 7.096054 3.443588 16 6 0 -1.518342 7.871260 5.796137 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017582 4.745698 11.214966 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089180 6.422547 10.051707 22 6 0 0.858104 5.860040 10.892432 23 6 0 2.036349 5.324094 10.351616 24 6 0 2.254300 5.358982 8.967165 25 6 0 1.297603 5.920736 8.135305 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329747 2.026559 28 6 0 1.341939 9.809635 0.732621 29 6 0 0.382603 10.608168 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902509 10.449401 2.143535 32 1 0 4.019777 11.711744 6.008376 33 1 0 0.825622 12.483195 3.454288 34 1 0 0.860966 7.951811 5.348072 35 1 0 -2.244081 8.951519 4.121463 36 1 0 -2.739454 7.102569 8.976081 37 1 0 -0.985670 6.857098 10.482780 38 1 0 0.698387 5.840231 11.965567 39 1 0 3.167631 4.944037 8.553193 40 1 0 1.457858 5.943437 7.062750 41 1 0 1.969174 8.714701 2.472977 42 1 0 0.530396 10.966649 -0.887193 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972227 11.058487 4.867399 45 1 0 -0.283425 10.075671 6.173363 46 1 0 -0.493025 6.482792 3.647099 47 1 0 -2.268687 6.487751 3.597694 48 1 0 -1.344300 7.409092 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869598 5.494337 2.822013 0.000000 6 N 5.903547 5.169918 6.066635 3.049074 1.349048 7 N 7.600612 5.291529 5.338549 4.400529 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341734 9 N 9.345731 12.620654 13.038709 8.928112 10.060437 10 C 7.186172 5.817390 5.932482 3.982871 2.080086 11 C 6.561671 3.987717 5.025054 3.737053 1.345318 12 C 4.052623 3.007533 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744857 3.805212 5.650136 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297665 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759632 4.032415 5.282365 19 C 8.185282 11.505858 12.148088 7.894877 9.063118 20 C 3.980492 7.581793 9.431818 4.690863 5.974304 21 C 4.701271 8.664639 10.770019 6.003680 6.946025 22 C 6.075834 9.885865 11.548661 6.882470 7.847670 23 C 6.760517 10.151414 11.123768 6.684767 7.900948 24 C 6.290485 9.250091 9.833367 5.536758 7.061162 25 C 4.973157 7.935805 8.917152 4.407178 6.050390 26 C 5.253349 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601751 4.083195 1.345368 4.031753 4.576938 29 C 7.845739 3.620655 2.355084 4.944346 5.053954 30 C 6.922778 2.347202 3.613452 4.795263 4.638892 31 C 5.590265 1.356291 4.072519 3.683150 3.632076 32 H 7.976569 6.891713 6.553107 4.702680 3.121996 33 H 6.739744 3.371362 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216572 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209383 10.602738 6.007183 6.785040 37 H 4.427606 8.672806 11.300078 6.506772 7.189622 38 H 6.778054 10.746987 12.588984 7.901552 8.687667 39 H 7.115988 9.694375 9.672142 5.731799 7.401239 40 H 4.910686 7.321583 7.925060 3.572353 5.577232 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884603 4.509107 2.598153 5.988992 6.016778 43 H 7.363399 2.559503 4.513597 5.765325 5.376939 44 H 4.115156 2.312183 6.119310 3.364116 2.073144 45 H 3.468118 3.841209 6.736669 2.722466 2.044615 46 H 4.222896 4.648065 5.540264 2.598876 5.137939 47 H 3.519454 4.381915 6.627883 3.930627 5.937805 48 H 4.645586 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373326 0.000000 9 N 9.058889 11.125133 7.617773 0.000000 10 C 1.321489 1.358153 5.688581 9.811659 0.000000 11 C 2.203812 1.321254 5.611515 11.217228 2.085850 12 C 2.428253 3.594440 3.341834 9.957994 3.464662 13 C 3.270816 4.339005 2.937752 9.936378 4.233195 14 C 4.595767 5.837905 2.467769 10.021153 5.687490 15 C 5.701946 6.829592 3.157885 10.329807 6.703239 16 C 4.697465 6.389789 1.303871 8.880534 5.955003 17 C 5.975131 7.989153 2.304894 7.760506 7.295622 18 C 5.184262 7.302428 1.376093 6.856753 6.486259 19 C 8.127961 10.255584 6.472094 1.163149 8.968477 20 C 5.548382 7.778874 2.454813 5.389979 6.765626 21 C 6.433597 8.692737 3.724313 4.831485 7.614232 22 C 7.146311 9.399231 4.867688 3.508779 8.213930 23 C 7.079884 9.276817 5.075493 2.592392 8.043692 24 C 6.282665 8.422760 4.238722 3.510132 7.240215 25 C 5.466522 7.634843 2.858028 4.833092 6.560850 26 C 3.970473 4.236544 4.396730 11.259695 4.553492 27 C 4.302729 4.256872 5.161151 11.412796 4.605517 28 C 5.370630 4.787569 6.516201 12.722893 5.422541 29 C 6.071519 5.271225 7.188680 13.818816 6.119104 30 C 5.841228 5.250456 6.664542 13.701313 6.079293 31 C 4.860591 4.753974 5.332190 12.487251 5.347589 32 H 2.100277 2.150284 6.310792 9.501737 1.081547 33 H 3.231305 2.149674 6.098004 12.163908 3.146042 34 H 3.220332 4.959853 1.883494 8.088089 4.327516 35 H 5.083679 6.091979 3.317924 10.926096 6.120787 36 H 6.837851 8.880968 3.348658 7.721339 8.147733 37 H 6.795171 9.018833 4.065616 5.637398 8.007447 38 H 7.966350 10.206065 5.828411 3.488495 9.005203 39 H 6.557340 8.569944 4.881163 3.491464 7.385003 40 H 5.086984 7.131053 2.510441 5.649563 6.148331 41 H 4.084753 4.315102 4.907274 10.598837 4.391762 42 H 7.009719 5.978377 8.265160 14.817330 6.928560 43 H 6.645921 5.945730 7.426261 14.618492 6.865288 44 H 3.260386 3.971233 4.055447 10.893031 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.584999 6.840571 2.961150 9.583721 6.565430 47 H 6.613382 7.834646 3.474055 10.542411 7.680087 48 H 6.031486 6.810637 4.159027 11.274091 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609498 4.329693 4.227927 3.662465 4.346792 19 C 10.259311 8.881900 8.854026 8.890793 9.230502 20 C 7.305624 5.296639 5.227191 4.916818 5.465515 21 C 8.280664 6.320708 6.463660 6.130268 6.765421 22 C 9.149039 7.396767 7.524668 7.324616 7.873634 23 C 9.148676 7.595584 7.557665 7.515907 7.905021 24 C 8.275268 6.769649 6.534999 6.570473 6.833005 25 C 7.311269 5.579265 5.285954 5.210503 5.525362 26 C 3.187478 2.502561 1.520227 2.534745 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784726 4.699760 29 C 4.498678 5.047430 4.346545 5.135826 5.140769 30 C 4.214217 4.366170 3.844328 4.425915 4.669257 31 C 3.565261 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519123 4.804054 5.818812 34 H 4.338189 2.656878 1.921419 2.480038 3.058311 35 H 4.872049 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685113 5.841079 4.953383 5.698571 37 H 8.522897 6.465581 6.754523 6.299390 7.053929 38 H 9.981498 8.251823 8.484830 8.258919 8.859736 39 H 8.529424 7.239265 6.882686 7.046286 7.166815 40 H 6.775862 5.112858 4.579443 4.582293 4.737592 41 H 3.843128 3.799797 2.721868 3.875352 3.838899 42 H 5.323022 6.092462 5.430840 6.189789 6.112519 43 H 4.883190 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815838 4.229577 45 H 3.311109 1.091196 2.181943 2.750390 4.185518 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717118 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429243 2.797589 24 C 5.531708 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519828 10.428447 7.313931 28 C 6.130064 8.517350 7.879108 11.761411 8.698705 29 C 6.577019 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.933999 12.646728 9.046242 31 C 4.513044 6.827968 6.574226 11.410092 7.713689 32 H 6.742783 7.899966 7.000936 8.754357 7.067401 33 H 5.678765 7.567938 7.152580 11.175942 7.999190 34 H 2.422469 4.141950 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824612 2.747244 2.727792 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762131 8.637900 13.545657 9.826043 44 H 3.364404 5.084668 4.956130 9.801096 6.064943 45 H 2.554750 3.868028 3.482111 8.045062 4.412426 46 H 2.756352 4.800023 4.171414 8.521413 5.053213 47 H 2.703750 4.533904 4.422271 9.434099 5.598109 48 H 3.435150 5.727512 5.398277 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970248 9.002730 8.953856 7.854234 6.653599 27 C 8.631958 9.526692 9.276597 8.065700 6.996294 28 C 10.018274 10.911240 10.636134 9.404703 8.362131 29 C 10.782670 11.776739 11.628585 10.451184 9.325326 30 C 10.267708 11.364891 11.380583 10.295883 9.077247 31 C 8.911579 10.035198 10.113271 9.079633 7.826277 32 H 7.823532 8.251826 7.974948 7.226959 6.743132 33 H 9.005234 9.959580 10.014575 9.120710 8.074686 34 H 5.036428 5.925829 5.772510 4.664973 3.476289 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577510 7.315506 6.349740 42 H 11.861377 12.843069 12.665589 11.468485 10.366066 43 H 11.001871 12.151917 12.250622 11.211195 9.959058 44 H 7.010617 8.165476 8.485955 7.726766 6.498294 45 H 5.331472 6.429950 6.739187 6.040906 4.859254 46 H 6.417610 7.396501 7.258847 6.092114 4.864797 47 H 6.812399 7.961410 8.093386 7.110749 5.799125 48 H 7.819729 8.912244 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430767 6.214695 7.003701 7.075289 33 H 3.018912 3.481529 3.849932 3.845900 3.420917 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197051 37 H 8.273239 9.076811 10.449920 11.100004 10.460130 38 H 9.978299 10.545609 11.931027 12.767672 12.311516 39 H 8.081007 8.106310 9.389810 10.529008 10.516398 40 H 5.844102 6.074375 7.418319 8.428369 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951897 4.023861 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384310 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954916 4.911325 0.000000 35 H 2.820580 7.100367 4.726620 3.485012 0.000000 36 H 7.826835 8.702814 8.494181 5.181379 5.218365 37 H 9.080449 8.285069 9.183324 5.565401 6.814437 38 H 10.967208 8.999690 10.797548 6.948126 8.936901 39 H 9.378635 7.280392 9.398018 4.963890 8.061437 40 H 7.076279 6.399102 7.495943 2.707391 5.603935 41 H 3.371094 5.068164 4.058599 3.174318 4.530464 42 H 3.392060 7.764009 4.608202 6.933762 6.070017 43 H 2.137565 7.881418 3.954693 6.553470 4.571054 44 H 2.792003 5.162236 2.694241 3.639104 2.571644 45 H 4.094197 4.606681 3.797305 2.549808 3.052570 46 H 4.261733 7.299518 6.146612 2.623855 3.063630 47 H 4.435729 8.523278 6.748382 3.873244 2.518946 48 H 3.082651 7.767275 5.619043 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999337 7.254187 5.385848 42 H 11.086353 12.184545 13.838419 11.504249 9.449574 43 H 9.710698 11.110891 13.067707 11.483666 9.191344 44 H 5.971068 7.013155 8.966892 8.252878 6.073600 45 H 4.767247 5.424337 7.242413 6.626239 4.571481 46 H 5.816237 6.863624 8.427886 6.311729 3.970330 47 H 5.433845 7.013341 8.901916 7.516221 5.117620 48 H 6.732685 8.112857 9.909473 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503275 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759806 4.397126 47 H 4.917698 6.928896 6.018020 4.917783 4.842365 48 H 3.562239 5.191769 4.590870 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372549424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828639768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2586 2494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003179 -0.000002074 2 9 -0.000000478 -0.000001512 -0.000000854 3 9 0.000002328 0.000003044 0.000001464 4 8 0.000000720 0.000000835 0.000000452 5 7 -0.000001952 0.000001071 0.000000802 6 7 -0.000002287 0.000001368 0.000001760 7 7 -0.000003235 0.000002343 0.000001970 8 7 0.000000428 -0.000001018 -0.000000630 9 7 0.000000101 0.000001613 0.000001234 10 6 -0.000002837 0.000002238 0.000002483 11 6 -0.000002520 0.000001317 0.000001340 12 6 -0.000001491 -0.000000379 0.000000093 13 6 0.000000047 -0.000000139 -0.000000128 14 6 0.000000869 -0.000001229 -0.000001119 15 6 0.000002430 -0.000001109 -0.000001343 16 6 0.000000400 -0.000001746 -0.000001238 17 6 -0.000000223 -0.000002850 -0.000001796 18 6 -0.000000001 -0.000001622 -0.000000966 19 6 -0.000000234 0.000001257 0.000000590 20 6 -0.000000086 -0.000000846 -0.000000750 21 6 -0.000000781 -0.000001408 -0.000000737 22 6 -0.000000854 -0.000000719 -0.000000229 23 6 0.000000034 0.000000414 0.000000308 24 6 0.000000734 0.000000965 0.000000442 25 6 0.000000684 0.000000314 0.000000087 26 6 0.000000612 0.000000310 0.000000079 27 6 0.000001301 0.000001513 0.000000671 28 6 0.000001560 0.000001970 0.000000842 29 6 0.000001324 0.000001155 0.000000512 30 6 0.000000590 0.000000023 -0.000000133 31 6 0.000000249 -0.000000386 -0.000000357 32 1 -0.000003081 0.000003150 0.000002894 33 1 -0.000002214 0.000000827 0.000001290 34 1 0.000000583 0.000000480 0.000000171 35 1 0.000000406 -0.000001992 -0.000001420 36 1 -0.000000843 -0.000003471 -0.000002119 37 1 -0.000001493 -0.000002278 -0.000001119 38 1 -0.000001445 -0.000001097 -0.000000400 39 1 0.000001340 0.000001869 0.000000899 40 1 0.000001365 0.000000651 0.000000128 41 1 0.000001585 0.000002097 0.000001000 42 1 0.000001557 0.000001545 0.000000660 43 1 0.000000272 -0.000000576 -0.000000440 44 1 -0.000001904 -0.000001035 -0.000000196 45 1 -0.000001795 -0.000000725 -0.000000023 46 1 0.000002884 -0.000000341 -0.000000922 47 1 0.000002904 -0.000001894 -0.000001960 48 1 0.000002788 -0.000000818 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000049 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 81 DE= 9.09D-12 DEPred=-7.91D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00260 0.00304 0.00336 0.00429 0.00847 Eigenvalues --- 0.00892 0.01060 0.01448 0.01570 0.01650 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02279 0.02293 0.02434 Eigenvalues --- 0.02489 0.02557 0.02988 0.03356 0.04522 Eigenvalues --- 0.04807 0.04837 0.05168 0.05522 0.05551 Eigenvalues --- 0.05644 0.06006 0.06299 0.06665 0.06862 Eigenvalues --- 0.07675 0.08425 0.08464 0.09449 0.12539 Eigenvalues --- 0.15068 0.15679 0.15786 0.15911 0.15998 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16028 0.16045 0.16160 0.16876 0.18487 Eigenvalues --- 0.19413 0.19448 0.20845 0.22052 0.22169 Eigenvalues --- 0.22656 0.22983 0.23403 0.23674 0.23937 Eigenvalues --- 0.24395 0.24679 0.24876 0.24997 0.25036 Eigenvalues --- 0.25101 0.25350 0.25843 0.25930 0.27320 Eigenvalues --- 0.28362 0.29409 0.30238 0.30416 0.30822 Eigenvalues --- 0.31392 0.33304 0.34434 0.34472 0.34541 Eigenvalues --- 0.34674 0.34784 0.34951 0.34983 0.35315 Eigenvalues --- 0.35361 0.35388 0.35423 0.35432 0.35501 Eigenvalues --- 0.35761 0.35931 0.36143 0.36509 0.36992 Eigenvalues --- 0.40517 0.41269 0.42081 0.42177 0.42300 Eigenvalues --- 0.43035 0.43812 0.45380 0.45872 0.46400 Eigenvalues --- 0.46539 0.46930 0.47030 0.47227 0.47414 Eigenvalues --- 0.47850 0.47902 0.49108 0.50894 0.52315 Eigenvalues --- 0.52669 0.53918 0.54333 0.55855 0.59381 Eigenvalues --- 0.64252 0.67587 1.27085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.74873679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60305049D-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 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000022 0.000004 NO Predicted change in Energy=-9.183858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980035 6.701043 2 9 0 -2.023373 10.794031 2.825020 3 9 0 2.453622 9.489740 0.045718 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085635 11.151010 5.101071 6 7 0 2.099163 10.864261 5.943962 7 7 0 2.720115 12.465424 4.470015 8 7 0 -0.528352 7.361666 6.474603 9 7 0 3.815259 4.274203 11.918047 10 6 0 3.051930 11.679433 5.526754 11 6 0 1.474364 12.097747 4.227882 12 6 0 -0.145474 10.401980 5.141274 13 6 0 -0.085826 9.166867 4.199561 14 6 0 -1.387692 8.318533 4.368462 15 6 0 -1.373740 7.096061 3.443592 16 6 0 -1.518341 7.871267 5.796141 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887476 7.036880 7.762693 19 6 0 3.017581 4.745699 11.214969 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089199 6.422509 10.051706 22 6 0 0.858084 5.860002 10.892431 23 6 0 2.036348 5.324094 10.351619 24 6 0 2.254318 5.359020 8.967172 25 6 0 1.297621 5.920774 8.135312 26 6 0 0.057074 9.646512 2.764078 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341930 9.809625 0.732616 29 6 0 0.382596 10.608159 0.125778 30 6 0 -0.760673 10.930799 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019785 11.711743 6.008373 33 1 0 0.825638 12.483184 3.454272 34 1 0 0.860967 7.951815 5.348073 35 1 0 -2.244080 8.951528 4.121469 36 1 0 -2.739458 7.102564 8.976080 37 1 0 -0.985705 6.857029 10.482777 38 1 0 0.698352 5.840163 11.965563 39 1 0 3.167663 4.944105 8.553203 40 1 0 1.457891 5.943502 7.062760 41 1 0 1.969168 8.714692 2.472972 42 1 0 0.530386 10.966638 -0.887199 43 1 0 -1.543318 11.551548 0.427778 44 1 0 -0.972220 11.058494 4.867400 45 1 0 -0.283417 10.075678 6.173363 46 1 0 -0.493031 6.482798 3.647101 47 1 0 -2.268692 6.487760 3.597702 48 1 0 -1.344309 7.409098 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869596 5.494342 2.822012 0.000000 6 N 5.903555 5.169916 6.066649 3.049078 1.349048 7 N 7.600621 5.291526 5.338550 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341736 9 N 9.345731 12.620655 13.038715 8.928114 10.060442 10 C 7.186180 5.817389 5.932494 3.982870 2.080086 11 C 6.561681 3.987714 5.025052 3.737045 1.345318 12 C 4.052631 3.007531 5.792424 2.422961 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744852 3.805212 5.650129 2.943413 5.023780 16 C 1.736077 4.198234 7.173793 2.924520 4.245059 17 C 1.715362 6.297668 9.523104 4.945676 5.866513 18 C 2.542094 6.307699 8.759633 4.032417 5.282373 19 C 8.185282 11.505859 12.148092 7.894879 9.063122 20 C 3.980492 7.581795 9.431820 4.690865 5.974310 21 C 4.701270 8.664653 10.770034 6.003696 6.946059 22 C 6.075833 9.885877 11.548676 6.882484 7.847701 23 C 6.760518 10.151416 11.123772 6.684770 7.900953 24 C 6.290487 9.250082 9.833357 5.536747 7.061141 25 C 4.973159 7.935795 8.917140 4.407165 6.050366 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350918 2.645233 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638893 31 C 5.590267 1.356292 4.072519 3.683151 3.632077 32 H 7.976577 6.891712 6.553123 4.702680 3.121996 33 H 6.739755 3.371359 4.819676 4.225089 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216572 35 H 2.857147 2.263694 6.242582 3.360546 4.109056 36 H 2.451842 7.209386 10.602738 6.007186 6.785053 37 H 4.427605 8.672830 11.300104 6.506797 7.189679 38 H 6.778052 10.747006 12.589007 7.901572 8.687712 39 H 7.115990 9.694358 9.672122 5.731778 7.401197 40 H 4.910690 7.321562 7.925034 3.572320 5.577180 41 H 6.562663 4.515304 2.593638 2.245984 3.690958 42 H 8.884602 4.509108 2.598153 5.988993 6.016782 43 H 7.363400 2.559503 4.513597 5.765325 5.376940 44 H 4.115164 2.312181 6.119314 3.364116 2.073144 45 H 3.468129 3.841208 6.736671 2.722464 2.044615 46 H 4.222892 4.648064 5.540255 2.598877 5.137939 47 H 3.519445 4.381917 6.627876 3.930628 5.937805 48 H 4.645580 3.478847 4.927510 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373324 0.000000 9 N 9.058894 11.125135 7.617774 0.000000 10 C 1.321489 1.358154 5.688581 9.811663 0.000000 11 C 2.203812 1.321254 5.611514 11.217231 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339001 2.937753 9.936380 4.233196 14 C 4.595769 5.837902 2.467770 10.021154 5.687490 15 C 5.701951 6.829587 3.157887 10.329810 6.703240 16 C 4.697468 6.389789 1.303871 8.880534 5.955005 17 C 5.975141 7.989163 2.304894 7.760506 7.295632 18 C 5.184269 7.302434 1.376093 6.856753 6.486266 19 C 8.127966 10.255587 6.472094 1.163149 8.968480 20 C 5.548389 7.778879 2.454813 5.389979 6.765633 21 C 6.433634 8.692775 3.724317 4.831485 7.614271 22 C 7.146345 9.399266 4.867690 3.508779 8.213966 23 C 7.079890 9.276820 5.075494 2.592391 8.043697 24 C 6.282640 8.422729 4.238720 3.510132 7.240185 25 C 5.466494 7.634811 2.858025 4.833092 6.560818 26 C 3.970479 4.236541 4.396730 11.259698 4.553495 27 C 4.302740 4.256871 5.161151 11.412801 4.605524 28 C 5.370641 4.787569 6.516201 12.722898 5.422550 29 C 6.071528 5.271226 7.188680 13.818820 6.119111 30 C 5.841234 5.250456 6.664542 13.701316 6.079297 31 C 4.860595 4.753972 5.332191 12.487254 5.347592 32 H 2.100277 2.150284 6.310792 9.501741 1.081547 33 H 3.231305 2.149673 6.098002 12.163910 3.146042 34 H 3.220335 4.959848 1.883495 8.088092 4.327515 35 H 5.083679 6.091977 3.317924 10.926097 6.120786 36 H 6.837863 8.880981 3.348658 7.721341 8.147746 37 H 6.795232 9.018897 4.065623 5.637397 8.007512 38 H 7.966400 10.206119 5.828415 3.488495 9.005258 39 H 6.557292 8.569887 4.881158 3.491465 7.384946 40 H 5.086925 7.130989 2.510434 5.649563 6.148266 41 H 4.084766 4.315100 4.907274 10.598842 4.391771 42 H 7.009728 5.978379 8.265160 14.817334 6.928568 43 H 6.645924 5.945730 7.426261 14.618495 6.865291 44 H 3.260384 3.971235 4.055448 10.893034 4.124815 45 H 2.520155 4.199225 2.741641 9.135516 3.756951 46 H 5.585003 6.840564 2.961153 9.583726 6.565430 47 H 6.613385 7.834641 3.474055 10.542411 7.680088 48 H 6.031491 6.810632 4.159029 11.274095 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532977 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158663 4.731517 4.782193 3.914760 4.692836 18 C 6.609505 4.329700 4.227931 3.662466 4.346791 19 C 10.259314 8.881903 8.854028 8.890795 9.230504 20 C 7.305629 5.296645 5.227194 4.916818 5.465515 21 C 8.280699 6.320735 6.463676 6.130273 6.765418 22 C 9.149070 7.396790 7.524682 7.324620 7.873632 23 C 9.148680 7.595588 7.557668 7.515908 7.905024 24 C 8.275243 6.769634 6.534990 6.570470 6.833012 25 C 7.311241 5.579246 5.285942 5.210500 5.525369 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547432 3.557403 2.528983 3.631940 3.689078 28 C 4.179705 4.690365 3.804121 4.784723 4.699754 29 C 4.498676 5.047432 4.346545 5.135823 5.140763 30 C 4.214215 4.366171 3.844328 4.425913 4.669253 31 C 3.565258 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591206 7.548029 33 H 1.080685 2.849640 3.519117 4.804050 5.818804 34 H 4.338184 2.656877 1.921419 2.480038 3.058313 35 H 4.872047 2.747355 2.170375 1.093202 2.158649 36 H 8.077966 5.685124 5.841082 4.953382 5.698565 37 H 8.522956 6.465626 6.754549 6.299399 7.053923 38 H 9.981547 8.251857 8.484851 8.258925 8.859731 39 H 8.529376 7.239235 6.882667 7.046281 7.166825 40 H 6.775805 5.112818 4.579416 4.582287 4.737605 41 H 3.843123 3.799800 2.721869 3.875349 3.838894 42 H 5.323021 6.092464 5.430840 6.189786 6.112513 43 H 4.883188 5.049012 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193162 2.815838 4.229578 45 H 3.311111 1.091196 2.181942 2.750390 4.185519 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207847 6.707902 27 C 4.869646 7.216409 6.519830 10.428451 7.313934 28 C 6.130063 8.517351 7.879109 11.761415 8.698707 29 C 6.577017 8.976597 8.525819 12.817244 9.498398 30 C 5.864121 8.199845 7.934001 12.646731 9.046244 31 C 4.513044 6.827971 6.574228 11.410095 7.713691 32 H 6.742785 7.899975 7.000943 8.754361 7.067407 33 H 5.678765 7.567950 7.152585 11.175944 7.999194 34 H 2.422469 4.141952 3.118421 7.025001 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113835 6.241524 9.657877 6.846731 42 H 7.644974 10.048181 9.605934 13.832884 10.571234 43 H 6.508795 8.762133 8.637901 13.545659 9.826045 44 H 3.364406 5.084676 4.956136 9.801099 6.064947 45 H 2.554752 3.868040 3.482118 8.045065 4.412432 46 H 2.756353 4.800020 4.171414 8.521417 5.053214 47 H 2.703748 4.533895 4.422267 9.434099 5.598106 48 H 3.435149 5.727508 5.398276 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002744 8.953859 7.854224 6.653588 27 C 8.631974 9.526706 9.276601 8.065690 6.996282 28 C 10.018289 10.911255 10.636138 9.404693 8.362119 29 C 10.782685 11.776753 11.628588 10.451175 9.325314 30 C 10.267722 11.364905 11.380586 10.295873 9.077236 31 C 8.911594 10.035212 10.113274 9.079624 7.826266 32 H 7.823572 8.251864 7.974952 7.226926 6.743098 33 H 9.005267 9.959609 10.014578 9.120686 8.074660 34 H 5.036442 5.925841 5.772513 4.664964 3.476276 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261299 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959412 8.577514 7.315496 6.349728 42 H 11.861392 12.843084 12.665593 11.468476 10.366055 43 H 11.001885 12.151930 12.250625 11.211186 9.959048 44 H 7.010642 8.165497 8.485958 7.726751 6.498276 45 H 5.331501 6.429974 6.739190 6.040888 4.859234 46 H 6.417607 7.396499 7.258851 6.092123 4.864807 47 H 6.812386 7.961400 8.093385 7.110758 5.799135 48 H 7.819728 8.912244 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430777 6.214707 7.003711 7.075295 33 H 3.018902 3.481517 3.849921 3.845891 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271948 8.291979 9.588567 10.018197 9.197052 37 H 8.273265 9.076837 10.449945 11.100030 10.460155 38 H 9.978320 10.545630 11.931049 12.767694 12.311537 39 H 8.080987 8.106289 9.389790 10.528988 10.516379 40 H 5.844077 6.074347 7.418293 8.428345 8.269189 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970802 4.900144 4.951900 4.023864 45 H 3.453018 4.466089 5.684564 6.107404 5.411576 46 H 3.330380 3.686408 4.788432 5.494092 5.260589 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968312 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429092 4.954916 4.911317 0.000000 35 H 2.820579 7.100367 4.726618 3.485011 0.000000 36 H 7.826837 8.702826 8.494195 5.181382 5.218363 37 H 9.080475 8.285136 9.183380 5.565423 6.814446 38 H 10.967228 8.999750 10.797593 6.948143 8.936908 39 H 9.378616 7.280329 9.397972 4.963871 8.061431 40 H 7.076256 6.399034 7.495890 2.707358 5.603927 41 H 3.371094 5.068176 4.058588 3.174318 4.530462 42 H 3.392060 7.764020 4.608194 6.933762 6.070015 43 H 2.137565 7.881422 3.954688 6.553470 4.571053 44 H 2.792005 5.162235 2.694247 3.639104 2.571643 45 H 4.094197 4.606678 3.797307 2.549806 3.052569 46 H 4.261730 7.299520 6.146601 2.623858 3.063630 47 H 4.435728 8.523280 6.748375 3.873245 2.518947 48 H 3.082648 7.767279 5.619032 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962365 2.478615 0.000000 41 H 8.189049 8.737229 9.999359 7.254166 5.385819 42 H 11.086353 12.184571 13.838441 11.504230 9.449550 43 H 9.710699 11.110916 13.067727 11.483648 9.191323 44 H 5.971077 7.013198 8.966923 8.252849 6.073565 45 H 4.767260 5.424386 7.242448 6.626208 4.571439 46 H 5.816233 6.863618 8.427882 6.311742 3.970348 47 H 5.433834 7.013321 8.901901 7.516237 5.117643 48 H 6.732679 8.112855 9.909472 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458526 5.948250 4.503277 0.000000 45 H 4.540849 7.162933 6.064428 1.773673 0.000000 46 H 3.524536 6.458488 6.095849 4.759806 4.397127 47 H 4.917693 6.928891 6.018018 4.917783 4.842365 48 H 3.562236 5.191763 4.590867 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370153825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826244244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003270 -0.000002083 2 9 -0.000000436 -0.000001536 -0.000000946 3 9 0.000002353 0.000003052 0.000001424 4 8 0.000000680 0.000000853 0.000000315 5 7 -0.000002376 0.000000645 0.000001045 6 7 -0.000002317 0.000001552 0.000001499 7 7 -0.000002802 0.000002444 0.000002443 8 7 0.000000393 -0.000000914 -0.000000970 9 7 -0.000000085 0.000001736 0.000001070 10 6 -0.000002792 0.000002385 0.000002092 11 6 -0.000002226 0.000001174 0.000001578 12 6 -0.000001537 -0.000000522 0.000000093 13 6 0.000000219 -0.000000005 -0.000000121 14 6 0.000000792 -0.000001360 -0.000000943 15 6 0.000002480 -0.000001031 -0.000001245 16 6 0.000000364 -0.000001689 -0.000001288 17 6 -0.000000651 -0.000002755 -0.000001761 18 6 -0.000000096 -0.000001575 -0.000000986 19 6 -0.000000101 0.000001160 0.000000687 20 6 -0.000000009 -0.000000918 -0.000000465 21 6 -0.000000832 -0.000001374 -0.000000587 22 6 -0.000000588 -0.000000795 -0.000000370 23 6 -0.000000086 0.000000477 0.000000366 24 6 0.000000737 0.000000903 0.000000635 25 6 0.000000878 0.000000190 -0.000000025 26 6 0.000000563 0.000000338 0.000000121 27 6 0.000001348 0.000001504 0.000000669 28 6 0.000001617 0.000001902 0.000000956 29 6 0.000001294 0.000001221 0.000000428 30 6 0.000000584 0.000000021 -0.000000129 31 6 0.000000176 -0.000000338 -0.000000231 32 1 -0.000003190 0.000003169 0.000002818 33 1 -0.000002412 0.000000898 0.000001070 34 1 0.000000569 0.000000474 0.000000240 35 1 0.000000398 -0.000002001 -0.000001419 36 1 -0.000000761 -0.000003500 -0.000002098 37 1 -0.000001474 -0.000002212 -0.000001151 38 1 -0.000001444 -0.000001050 -0.000000397 39 1 0.000001319 0.000001830 0.000000879 40 1 0.000001316 0.000000642 0.000000043 41 1 0.000001585 0.000002097 0.000001000 42 1 0.000001555 0.000001552 0.000000646 43 1 0.000000264 -0.000000578 -0.000000455 44 1 -0.000001908 -0.000000998 -0.000000271 45 1 -0.000001791 -0.000000689 -0.000000005 46 1 0.000002858 -0.000000348 -0.000000941 47 1 0.000002893 -0.000001927 -0.000001986 48 1 0.000002790 -0.000000837 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001452 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 0.000000060 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 82 DE= 7.28D-12 DEPred=-9.18D-12 R=-7.92D-01 Trust test=-7.92D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00253 0.00319 0.00359 0.00480 0.00838 Eigenvalues --- 0.00888 0.01050 0.01447 0.01571 0.01650 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02244 0.02281 0.02294 0.02431 Eigenvalues --- 0.02489 0.02566 0.02991 0.03355 0.04518 Eigenvalues --- 0.04821 0.04848 0.05172 0.05521 0.05546 Eigenvalues --- 0.05644 0.06003 0.06305 0.06658 0.06869 Eigenvalues --- 0.07570 0.08426 0.08451 0.09445 0.12522 Eigenvalues --- 0.15010 0.15662 0.15765 0.15908 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16029 0.16043 0.16156 0.16847 0.18476 Eigenvalues --- 0.19372 0.19447 0.20989 0.22052 0.22153 Eigenvalues --- 0.22675 0.22982 0.23400 0.23674 0.23932 Eigenvalues --- 0.24386 0.24678 0.24867 0.24996 0.25037 Eigenvalues --- 0.25098 0.25367 0.25842 0.25951 0.27238 Eigenvalues --- 0.28367 0.29396 0.30238 0.30397 0.30802 Eigenvalues --- 0.31391 0.33303 0.34427 0.34473 0.34536 Eigenvalues --- 0.34668 0.34757 0.34951 0.34986 0.35314 Eigenvalues --- 0.35361 0.35388 0.35426 0.35432 0.35502 Eigenvalues --- 0.35763 0.35933 0.36150 0.36494 0.37010 Eigenvalues --- 0.40380 0.41230 0.42051 0.42181 0.42322 Eigenvalues --- 0.43001 0.43767 0.45380 0.45835 0.46354 Eigenvalues --- 0.46550 0.46919 0.47011 0.47219 0.47415 Eigenvalues --- 0.47857 0.47936 0.49052 0.50878 0.52251 Eigenvalues --- 0.52656 0.53888 0.54327 0.55844 0.59330 Eigenvalues --- 0.64266 0.67549 1.27071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.89378226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52641872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.777549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701042 2 9 0 -2.023378 10.794019 2.825015 3 9 0 2.453639 9.489762 0.045730 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085624 11.151009 5.101074 6 7 0 2.099157 10.864259 5.943959 7 7 0 2.720095 12.465441 4.470028 8 7 0 -0.528353 7.361657 6.474598 9 7 0 3.815258 4.274197 11.918042 10 6 0 3.051918 11.679441 5.526757 11 6 0 1.474345 12.097758 4.227894 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085827 9.166862 4.199560 14 6 0 -1.387691 8.318524 4.368458 15 6 0 -1.373732 7.096052 3.443588 16 6 0 -1.518341 7.871259 5.796136 17 6 0 -2.201460 7.295590 8.058544 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017580 4.745693 11.214965 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089175 6.422556 10.051707 22 6 0 0.858109 5.860046 10.892433 23 6 0 2.036348 5.324091 10.351615 24 6 0 2.254294 5.358969 8.967163 25 6 0 1.297598 5.920726 8.135304 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329749 2.026561 28 6 0 1.341941 9.809638 0.732623 29 6 0 0.382605 10.608169 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019774 11.711753 6.008373 33 1 0 0.825614 12.483198 3.454290 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121461 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985660 6.857115 10.482781 38 1 0 0.698395 5.840245 11.965568 39 1 0 3.167621 4.944017 8.553190 40 1 0 1.457850 5.943420 7.062748 41 1 0 1.969177 8.714704 2.472979 42 1 0 0.530398 10.966651 -0.887192 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972229 11.058485 4.867399 45 1 0 -0.283426 10.075670 6.173363 46 1 0 -0.493022 6.482790 3.647101 47 1 0 -2.268684 6.487749 3.597693 48 1 0 -1.344296 7.409089 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410550 3.869597 5.494334 2.822014 0.000000 6 N 5.903545 5.169916 6.066630 3.049074 1.349048 7 N 7.600607 5.291526 5.338547 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620653 13.038709 8.928111 10.060442 10 C 7.186169 5.817388 5.932478 3.982873 2.080086 11 C 6.561666 3.987715 5.025053 3.737056 1.345318 12 C 4.052618 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744859 3.805212 5.650138 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866499 18 C 2.542094 6.307695 8.759632 4.032414 5.282365 19 C 8.185281 11.505858 12.148087 7.894876 9.063122 20 C 3.980492 7.581792 9.431818 4.690862 5.974305 21 C 4.701272 8.664636 10.770016 6.003676 6.946020 22 C 6.075834 9.885863 11.548658 6.882467 7.847667 23 C 6.760517 10.151414 11.123768 6.684767 7.900952 24 C 6.290484 9.250094 9.833370 5.536761 7.061173 25 C 4.973156 7.935807 8.917155 4.407182 6.050401 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590263 1.356292 4.072519 3.683150 3.632074 32 H 7.976567 6.891712 6.553102 4.702681 3.121997 33 H 6.739738 3.371360 4.819689 4.225102 2.134065 34 H 4.087420 4.771103 5.746019 0.978028 3.216575 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007181 6.785036 37 H 4.427607 8.672800 11.300073 6.506766 7.189612 38 H 6.778054 10.746983 12.588980 7.901547 8.687661 39 H 7.115987 9.694379 9.672148 5.731805 7.401254 40 H 4.910685 7.321587 7.925067 3.572362 5.577249 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376937 44 H 4.115149 2.312182 6.119310 3.364116 2.073144 45 H 3.468114 3.841209 6.736668 2.722466 2.044616 46 H 4.222898 4.648065 5.540267 2.598877 5.137940 47 H 3.519459 4.381914 6.627885 3.930628 5.937805 48 H 4.645588 3.478848 4.927518 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373330 0.000000 9 N 9.058896 11.125142 7.617772 0.000000 10 C 1.321489 1.358154 5.688585 9.811669 0.000000 11 C 2.203812 1.321254 5.611518 11.217235 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339006 2.937753 9.936377 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701947 6.829593 3.157884 10.329804 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975130 7.989150 2.304894 7.760505 7.295620 18 C 5.184263 7.302429 1.376093 6.856753 6.486261 19 C 8.127967 10.255593 6.472093 1.163149 8.968486 20 C 5.548385 7.778878 2.454813 5.389978 6.765631 21 C 6.433593 8.692733 3.724312 4.831485 7.614229 22 C 7.146309 9.399230 4.867687 3.508778 8.213929 23 C 7.079890 9.276825 5.075493 2.592391 8.043700 24 C 6.282678 8.422776 4.238722 3.510132 7.240232 25 C 5.466536 7.634858 2.858029 4.833092 6.560865 26 C 3.970471 4.236543 4.396730 11.259695 4.553490 27 C 4.302726 4.256871 5.161151 11.412796 4.605514 28 C 5.370626 4.787567 6.516202 12.722893 5.422537 29 C 6.071515 5.271222 7.188680 13.818816 6.119099 30 C 5.841225 5.250452 6.664541 13.701312 6.079289 31 C 4.860589 4.753972 5.332190 12.487251 5.347587 32 H 2.100277 2.150284 6.310797 9.501750 1.081547 33 H 3.231305 2.149673 6.098006 12.163913 3.146041 34 H 3.220334 4.959857 1.883494 8.088088 4.327519 35 H 5.083679 6.091979 3.317924 10.926096 6.120787 36 H 6.837849 8.880963 3.348658 7.721338 8.147730 37 H 6.795161 9.018822 4.065615 5.637398 8.007436 38 H 7.966344 10.206059 5.828410 3.488495 9.005197 39 H 6.557360 8.569967 4.881163 3.491464 7.385027 40 H 5.087005 7.131075 2.510442 5.649563 6.148354 41 H 4.084750 4.315103 4.907274 10.598836 4.391760 42 H 7.009715 5.978373 8.265160 14.817330 6.928555 43 H 6.645918 5.945726 7.426261 14.618492 6.865284 44 H 3.260386 3.971232 4.055447 10.893033 4.124815 45 H 2.520159 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840574 2.961148 9.583717 6.565431 47 H 6.613383 7.834647 3.474053 10.542408 7.680089 48 H 6.031485 6.810637 4.159026 11.274087 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158648 4.731503 4.782188 3.914761 4.692842 18 C 6.609498 4.329691 4.227927 3.662465 4.346792 19 C 10.259317 8.881901 8.854025 8.890792 9.230499 20 C 7.305626 5.296639 5.227191 4.916818 5.465514 21 C 8.280659 6.320703 6.463656 6.130267 6.765421 22 C 9.149036 7.396763 7.524665 7.324615 7.873634 23 C 9.148682 7.595585 7.557665 7.515906 7.905019 24 C 8.275281 6.769655 6.535002 6.570473 6.833002 25 C 7.311280 5.579271 5.285957 5.210503 5.525359 26 C 3.187479 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689085 28 C 4.179707 4.690362 3.804121 4.784726 4.699762 29 C 4.498676 5.047429 4.346545 5.135826 5.140770 30 C 4.214215 4.366169 3.844328 4.425914 4.669257 31 C 3.565259 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519125 4.804054 5.818813 34 H 4.338193 2.656878 1.921419 2.480038 3.058311 35 H 4.872049 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685109 5.841077 4.953383 5.698573 37 H 8.522885 6.465571 6.754517 6.299389 7.053930 38 H 9.981492 8.251817 8.484826 8.258917 8.859735 39 H 8.529442 7.239275 6.882691 7.046286 7.166811 40 H 6.775880 5.112869 4.579450 4.582294 4.737587 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323020 6.092461 5.430839 6.189789 6.112520 43 H 4.883186 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147988 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207843 6.707899 27 C 4.869648 7.216407 6.519828 10.428447 7.313931 28 C 6.130065 8.517350 7.879107 11.761411 8.698704 29 C 6.577018 8.976595 8.525817 12.817240 9.498396 30 C 5.864121 8.199842 7.933998 12.646728 9.046241 31 C 4.513043 6.827966 6.574225 11.410092 7.713688 32 H 6.742786 7.899965 7.000940 8.754368 7.067406 33 H 5.678764 7.567933 7.152579 11.175946 7.999191 34 H 2.422470 4.141949 3.118418 7.024997 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747245 2.727791 4.584772 2.162841 38 H 6.863005 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594367 2.152491 41 H 4.890557 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048180 9.605932 13.832880 10.571232 43 H 6.508795 8.762129 8.637899 13.545656 9.826042 44 H 3.364402 5.084663 4.956128 9.801097 6.064942 45 H 2.554750 3.868024 3.482109 8.045063 4.412426 46 H 2.756352 4.800025 4.171414 8.521409 5.053211 47 H 2.703750 4.533907 4.422272 9.434096 5.598109 48 H 3.435150 5.727513 5.398276 10.192249 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970245 9.002727 8.953856 7.854237 6.653603 27 C 8.631955 9.526689 9.276597 8.065703 6.996297 28 C 10.018271 10.911237 10.636134 9.404706 8.362134 29 C 10.782667 11.776736 11.628584 10.451187 9.325328 30 C 10.267704 11.364889 11.380583 10.295885 9.077250 31 C 8.911576 10.035196 10.113271 9.079636 7.826280 32 H 7.823529 8.251826 7.974958 7.226978 6.743150 33 H 9.005229 9.959577 10.014579 9.120721 8.074696 34 H 5.036424 5.925826 5.772509 4.664976 3.476292 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145392 1.084699 41 H 8.180946 8.959394 8.577510 7.315509 6.349744 42 H 11.861374 12.843066 12.665589 11.468488 10.366069 43 H 11.001868 12.151914 12.250622 11.211198 9.959061 44 H 7.010612 8.165472 8.485955 7.726772 6.498299 45 H 5.331467 6.429946 6.739188 6.040912 4.859261 46 H 6.417609 7.396499 7.258844 6.092109 4.864793 47 H 6.812401 7.961411 8.093383 7.110744 5.799120 48 H 7.819728 8.912243 8.891406 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214690 7.003696 7.075285 33 H 3.018913 3.481531 3.849934 3.845900 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273233 9.076805 10.449914 11.099998 10.460124 38 H 9.978294 10.545604 11.931022 12.767667 12.311511 39 H 8.081012 8.106315 9.389816 10.529013 10.516403 40 H 5.844109 6.074382 7.418326 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023861 45 H 3.453018 4.466087 5.684561 6.107403 5.411575 46 H 3.330385 3.686418 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681566 6.005110 5.436764 48 H 2.665500 3.207394 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954919 4.911328 0.000000 35 H 2.820579 7.100368 4.726619 3.485012 0.000000 36 H 7.826833 8.702812 8.494175 5.181378 5.218365 37 H 9.080443 8.285059 9.183312 5.565395 6.814435 38 H 10.967203 8.999685 10.797541 6.948121 8.936900 39 H 9.378639 7.280419 9.398034 4.963895 8.061438 40 H 7.076285 6.399127 7.495959 2.707399 5.603936 41 H 3.371094 5.068162 4.058603 3.174318 4.530465 42 H 3.392060 7.764003 4.608202 6.933762 6.070017 43 H 2.137565 7.881414 3.954691 6.553471 4.571053 44 H 2.792003 5.162236 2.694240 3.639105 2.571643 45 H 4.094197 4.606682 3.797304 2.549808 3.052571 46 H 4.261734 7.299520 6.146615 2.623855 3.063630 47 H 4.435729 8.523280 6.748382 3.873244 2.518946 48 H 3.082652 7.767274 5.619044 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737198 9.999332 7.254193 5.385856 42 H 11.086351 12.184539 13.838414 11.504255 9.449580 43 H 9.710696 11.110885 13.067702 11.483671 9.191349 44 H 5.971062 7.013145 8.966885 8.252886 6.073609 45 H 4.767242 5.424327 7.242406 6.626248 4.571492 46 H 5.816239 6.863624 8.427885 6.311723 3.970323 47 H 5.433849 7.013345 8.901919 7.516214 5.117612 48 H 6.732687 8.112858 9.909473 8.021016 5.636708 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458522 5.948246 4.503275 0.000000 45 H 4.540846 7.162931 6.064427 1.773673 0.000000 46 H 3.524546 6.458498 6.095854 4.759805 4.397126 47 H 4.917700 6.928897 6.018020 4.917782 4.842366 48 H 3.562240 5.191771 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373072041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829162336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000030 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3593 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2919 2803. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000423 -0.000003165 -0.000002025 2 9 -0.000000455 -0.000001511 -0.000000898 3 9 0.000002379 0.000003029 0.000001428 4 8 0.000000724 0.000000830 0.000000428 5 7 -0.000002015 0.000000948 0.000001026 6 7 -0.000002345 0.000001435 0.000001564 7 7 -0.000002928 0.000002372 0.000002137 8 7 0.000000401 -0.000001015 -0.000000631 9 7 0.000000026 0.000001658 0.000001167 10 6 -0.000002885 0.000002286 0.000002433 11 6 -0.000002639 0.000001141 0.000001351 12 6 -0.000001416 -0.000000292 0.000000109 13 6 0.000000048 -0.000000109 -0.000000131 14 6 0.000000879 -0.000001243 -0.000001147 15 6 0.000002432 -0.000001081 -0.000001342 16 6 0.000000542 -0.000001799 -0.000001135 17 6 -0.000000290 -0.000002850 -0.000001783 18 6 0.000000062 -0.000001598 -0.000001076 19 6 -0.000000048 0.000001146 0.000000754 20 6 -0.000000072 -0.000000864 -0.000000678 21 6 -0.000000861 -0.000001362 -0.000000821 22 6 -0.000000952 -0.000000671 -0.000000222 23 6 0.000000074 0.000000393 0.000000316 24 6 0.000000746 0.000000973 0.000000361 25 6 0.000000614 0.000000362 0.000000014 26 6 0.000000623 0.000000293 0.000000049 27 6 0.000001279 0.000001502 0.000000711 28 6 0.000001536 0.000001960 0.000000894 29 6 0.000001323 0.000001175 0.000000476 30 6 0.000000557 0.000000025 -0.000000083 31 6 0.000000239 -0.000000389 -0.000000346 32 1 -0.000003119 0.000003151 0.000002870 33 1 -0.000002290 0.000000894 0.000001181 34 1 0.000000549 0.000000492 0.000000145 35 1 0.000000409 -0.000001992 -0.000001421 36 1 -0.000000847 -0.000003471 -0.000002128 37 1 -0.000001464 -0.000002302 -0.000001122 38 1 -0.000001453 -0.000001103 -0.000000339 39 1 0.000001378 0.000001855 0.000000884 40 1 0.000001369 0.000000648 0.000000158 41 1 0.000001584 0.000002096 0.000000994 42 1 0.000001558 0.000001549 0.000000644 43 1 0.000000271 -0.000000575 -0.000000446 44 1 -0.000001900 -0.000001040 -0.000000176 45 1 -0.000001780 -0.000000715 -0.000000048 46 1 0.000002889 -0.000000341 -0.000000917 47 1 0.000002901 -0.000001900 -0.000001961 48 1 0.000002788 -0.000000825 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000043 Search for a local minimum. Step number 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 83 DE= 3.18D-11 DEPred=-1.78D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00261 0.00305 0.00337 0.00431 0.00846 Eigenvalues --- 0.00891 0.01059 0.01455 0.01572 0.01650 Eigenvalues --- 0.01808 0.01908 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02281 0.02295 0.02434 Eigenvalues --- 0.02489 0.02562 0.02989 0.03355 0.04522 Eigenvalues --- 0.04810 0.04835 0.05169 0.05522 0.05551 Eigenvalues --- 0.05643 0.06005 0.06282 0.06667 0.06863 Eigenvalues --- 0.07679 0.08424 0.08471 0.09450 0.12545 Eigenvalues --- 0.15087 0.15669 0.15795 0.15912 0.15998 Eigenvalues --- 0.16002 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16030 0.16043 0.16163 0.16896 0.18486 Eigenvalues --- 0.19415 0.19454 0.20876 0.22052 0.22157 Eigenvalues --- 0.22645 0.22986 0.23405 0.23687 0.23936 Eigenvalues --- 0.24401 0.24678 0.24887 0.25003 0.25034 Eigenvalues --- 0.25104 0.25353 0.25843 0.25937 0.27328 Eigenvalues --- 0.28340 0.29411 0.30243 0.30425 0.30817 Eigenvalues --- 0.31391 0.33309 0.34433 0.34473 0.34541 Eigenvalues --- 0.34670 0.34777 0.34952 0.34985 0.35314 Eigenvalues --- 0.35362 0.35388 0.35422 0.35432 0.35499 Eigenvalues --- 0.35763 0.35933 0.36142 0.36505 0.37005 Eigenvalues --- 0.40446 0.41213 0.42050 0.42273 0.42300 Eigenvalues --- 0.43035 0.43797 0.45380 0.45890 0.46407 Eigenvalues --- 0.46543 0.46928 0.47031 0.47230 0.47421 Eigenvalues --- 0.47866 0.47946 0.49162 0.50881 0.52292 Eigenvalues --- 0.52666 0.53895 0.54329 0.55876 0.59396 Eigenvalues --- 0.64280 0.67572 1.27032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.43627919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60577248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 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0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-1.402505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980035 6.701043 2 9 0 -2.023374 10.794031 2.825020 3 9 0 2.453622 9.489740 0.045718 4 8 0 1.048728 8.394754 4.496551 5 7 0 1.085634 11.151009 5.101072 6 7 0 2.099161 10.864260 5.943964 7 7 0 2.720118 12.465421 4.470017 8 7 0 -0.528352 7.361666 6.474602 9 7 0 3.815260 4.274205 11.918047 10 6 0 3.051930 11.679431 5.526758 11 6 0 1.474367 12.097744 4.227883 12 6 0 -0.145475 10.401980 5.141274 13 6 0 -0.085827 9.166867 4.199561 14 6 0 -1.387692 8.318533 4.368462 15 6 0 -1.373740 7.096061 3.443592 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887476 7.036880 7.762693 19 6 0 3.017582 4.745701 11.214969 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089199 6.422510 10.051705 22 6 0 0.858085 5.860003 10.892431 23 6 0 2.036349 5.324096 10.351619 24 6 0 2.254319 5.359021 8.967172 25 6 0 1.297621 5.920774 8.135312 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329741 2.026555 28 6 0 1.341930 9.809625 0.732615 29 6 0 0.382595 10.608160 0.125778 30 6 0 -0.760674 10.930799 0.851131 31 6 0 -0.902510 10.449404 2.143535 32 1 0 4.019784 11.711740 6.008379 33 1 0 0.825642 12.483181 3.454271 34 1 0 0.860967 7.951815 5.348073 35 1 0 -2.244081 8.951528 4.121469 36 1 0 -2.739458 7.102564 8.976080 37 1 0 -0.985705 6.857029 10.482777 38 1 0 0.698352 5.840164 11.965563 39 1 0 3.167664 4.944106 8.553202 40 1 0 1.457891 5.943502 7.062760 41 1 0 1.969167 8.714693 2.472972 42 1 0 0.530386 10.966638 -0.887199 43 1 0 -1.543318 11.551549 0.427778 44 1 0 -0.972220 11.058495 4.867400 45 1 0 -0.283419 10.075677 6.173362 46 1 0 -0.493031 6.482798 3.647100 47 1 0 -2.268692 6.487759 3.597702 48 1 0 -1.344310 7.409099 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410563 3.869597 5.494343 2.822011 0.000000 6 N 5.903553 5.169918 6.066652 3.049078 1.349048 7 N 7.600620 5.291529 5.338551 4.400520 2.190307 8 N 2.553943 5.228353 7.399421 2.732607 4.341734 9 N 9.345731 12.620655 13.038714 8.928114 10.060439 10 C 7.186178 5.817391 5.932497 3.982869 2.080086 11 C 6.561681 3.987716 5.025050 3.737043 1.345318 12 C 4.052631 3.007531 5.792424 2.422961 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744852 3.805212 5.650128 2.943413 5.023780 16 C 1.736077 4.198234 7.173793 2.924520 4.245058 17 C 1.715362 6.297668 9.523104 4.945676 5.866512 18 C 2.542094 6.307699 8.759633 4.032417 5.282371 19 C 8.185282 11.505859 12.148092 7.894879 9.063119 20 C 3.980492 7.581795 9.431820 4.690865 5.974308 21 C 4.701270 8.664653 10.770034 6.003696 6.946057 22 C 6.075833 9.885877 11.548676 6.882484 7.847698 23 C 6.760518 10.151416 11.123772 6.684770 7.900950 24 C 6.290487 9.250082 9.833357 5.536748 7.061138 25 C 4.973159 7.935795 8.917140 4.407165 6.050364 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590267 1.356292 4.072519 3.683150 3.632078 32 H 7.976574 6.891714 6.553127 4.702680 3.121996 33 H 6.739756 3.371361 4.819673 4.225086 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263694 6.242582 3.360546 4.109056 36 H 2.451842 7.209386 10.602738 6.007186 6.785051 37 H 4.427604 8.672830 11.300103 6.506797 7.189677 38 H 6.778052 10.747005 12.589007 7.901572 8.687710 39 H 7.115990 9.694358 9.672122 5.731778 7.401195 40 H 4.910690 7.321563 7.925034 3.572321 5.577178 41 H 6.562663 4.515304 2.593638 2.245984 3.690958 42 H 8.884602 4.509108 2.598153 5.988993 6.016783 43 H 7.363400 2.559503 4.513597 5.765325 5.376942 44 H 4.115165 2.312181 6.119314 3.364116 2.073144 45 H 3.468128 3.841207 6.736671 2.722464 2.044615 46 H 4.222892 4.648064 5.540254 2.598877 5.137938 47 H 3.519445 4.381917 6.627875 3.930628 5.937805 48 H 4.645580 3.478847 4.927510 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373322 0.000000 9 N 9.058890 11.125129 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811657 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464661 13 C 3.270820 4.339001 2.937753 9.936380 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701950 6.829587 3.157888 10.329811 6.703240 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975138 7.989162 2.304894 7.760506 7.295629 18 C 5.184266 7.302431 1.376093 6.856753 6.486262 19 C 8.127961 10.255581 6.472094 1.163149 8.968474 20 C 5.548385 7.778876 2.454813 5.389979 6.765628 21 C 6.433630 8.692771 3.724317 4.831485 7.614266 22 C 7.146341 9.399261 4.867690 3.508779 8.213960 23 C 7.079886 9.276815 5.075494 2.592391 8.043691 24 C 6.282636 8.422725 4.238720 3.510132 7.240180 25 C 5.466491 7.634807 2.858025 4.833092 6.560813 26 C 3.970480 4.236541 4.396730 11.259698 4.553497 27 C 4.302742 4.256871 5.161151 11.412800 4.605526 28 C 5.370644 4.787570 6.516201 12.722898 5.422553 29 C 6.071531 5.271228 7.188680 13.818820 6.119115 30 C 5.841236 5.250458 6.664542 13.701316 6.079300 31 C 4.860596 4.753974 5.332191 12.487254 5.347594 32 H 2.100277 2.150284 6.310789 9.501734 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220334 4.959845 1.883495 8.088092 4.327513 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837859 8.880979 3.348658 7.721341 8.147742 37 H 6.795227 9.018894 4.065623 5.637397 8.007507 38 H 7.966396 10.206114 5.828415 3.488495 9.005252 39 H 6.557289 8.569881 4.881158 3.491465 7.384941 40 H 5.086923 7.130985 2.510434 5.649563 6.148263 41 H 4.084768 4.315099 4.907273 10.598841 4.391772 42 H 7.009731 5.978382 8.265160 14.817334 6.928572 43 H 6.645926 5.945734 7.426262 14.618494 6.865294 44 H 3.260384 3.971236 4.055448 10.893033 4.124815 45 H 2.520154 4.199225 2.741641 9.135516 3.756950 46 H 5.585003 6.840562 2.961153 9.583727 6.565429 47 H 6.613384 7.834641 3.474054 10.542412 7.680087 48 H 6.031492 6.810632 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158662 4.731516 4.782193 3.914760 4.692836 18 C 6.609503 4.329699 4.227931 3.662466 4.346791 19 C 10.259310 8.881903 8.854028 8.890795 9.230505 20 C 7.305627 5.296644 5.227194 4.916819 5.465516 21 C 8.280696 6.320734 6.463676 6.130273 6.765418 22 C 9.149067 7.396789 7.524682 7.324620 7.873633 23 C 9.148677 7.595588 7.557668 7.515908 7.905024 24 C 8.275239 6.769633 6.534990 6.570471 6.833012 25 C 7.311238 5.579246 5.285942 5.210500 5.525370 26 C 3.187473 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557403 2.528983 3.631940 3.689078 28 C 4.179704 4.690366 3.804121 4.784723 4.699754 29 C 4.498677 5.047432 4.346545 5.135823 5.140763 30 C 4.214216 4.366171 3.844328 4.425913 4.669253 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451598 5.157930 6.591205 7.548029 33 H 1.080685 2.849640 3.519115 4.804050 5.818803 34 H 4.338181 2.656877 1.921418 2.480037 3.058313 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077965 5.685123 5.841082 4.953382 5.698566 37 H 8.522954 6.465625 6.754549 6.299399 7.053923 38 H 9.981543 8.251856 8.484850 8.258925 8.859732 39 H 8.529372 7.239235 6.882667 7.046281 7.166825 40 H 6.775802 5.112818 4.579416 4.582287 4.737606 41 H 3.843121 3.799801 2.721869 3.875349 3.838893 42 H 5.323022 6.092464 5.430840 6.189787 6.112513 43 H 4.883190 5.049012 4.694394 5.099569 5.382868 44 H 2.734010 1.090655 2.193162 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750390 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207846 6.707902 27 C 4.869646 7.216409 6.519830 10.428451 7.313934 28 C 6.130063 8.517351 7.879109 11.761415 8.698707 29 C 6.577017 8.976597 8.525819 12.817244 9.498398 30 C 5.864122 8.199845 7.934001 12.646731 9.046244 31 C 4.513044 6.827971 6.574228 11.410095 7.713691 32 H 6.742783 7.899971 7.000938 8.754353 7.067401 33 H 5.678765 7.567950 7.152585 11.175940 7.999193 34 H 2.422469 4.141952 3.118421 7.025001 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747236 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657877 6.846730 42 H 7.644975 10.048181 9.605934 13.832884 10.571234 43 H 6.508796 8.762133 8.637901 13.545659 9.826045 44 H 3.364407 5.084677 4.956136 9.801098 6.064947 45 H 2.554752 3.868039 3.482118 8.045064 4.412431 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533895 4.422267 9.434099 5.598106 48 H 3.435149 5.727508 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002744 8.953859 7.854225 6.653588 27 C 8.631974 9.526706 9.276601 8.065690 6.996282 28 C 10.018289 10.911255 10.636138 9.404693 8.362119 29 C 10.782685 11.776753 11.628588 10.451175 9.325315 30 C 10.267722 11.364905 11.380586 10.295874 9.077236 31 C 8.911594 10.035212 10.113274 9.079624 7.826267 32 H 7.823566 8.251857 7.974945 7.226920 6.743093 33 H 9.005266 9.959607 10.014576 9.120683 8.074657 34 H 5.036442 5.925841 5.772513 4.664964 3.476276 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261299 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577514 7.315496 6.349728 42 H 11.861392 12.843084 12.665593 11.468476 10.366055 43 H 11.001885 12.151930 12.250625 11.211186 9.959048 44 H 7.010642 8.165496 8.485958 7.726751 6.498277 45 H 5.331500 6.429973 6.739190 6.040888 4.859234 46 H 6.417608 7.396500 7.258852 6.092124 4.864808 47 H 6.812387 7.961400 8.093386 7.110759 5.799135 48 H 7.819728 8.912245 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430779 6.214711 7.003716 7.075299 33 H 3.018900 3.481514 3.849918 3.845889 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271948 8.291979 9.588567 10.018197 9.197052 37 H 8.273265 9.076837 10.449945 11.100029 10.460155 38 H 9.978319 10.545630 11.931049 12.767694 12.311536 39 H 8.080987 8.106289 9.389790 10.528988 10.516379 40 H 5.844077 6.074348 7.418294 8.428345 8.269189 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734429 3.970802 4.900144 4.951900 4.023864 45 H 3.453018 4.466089 5.684564 6.107405 5.411576 46 H 3.330380 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749820 5.681558 6.005105 5.436761 48 H 2.665498 3.207389 3.968312 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429092 4.954914 4.911315 0.000000 35 H 2.820579 7.100367 4.726619 3.485011 0.000000 36 H 7.826837 8.702822 8.494195 5.181382 5.218363 37 H 9.080475 8.285130 9.183379 5.565423 6.814446 38 H 10.967228 8.999742 10.797591 6.948143 8.936907 39 H 9.378616 7.280323 9.397969 4.963872 8.061431 40 H 7.076257 6.399030 7.495888 2.707359 5.603928 41 H 3.371094 5.068178 4.058584 3.174318 4.530462 42 H 3.392060 7.764024 4.608193 6.933762 6.070015 43 H 2.137565 7.881426 3.954690 6.553470 4.571053 44 H 2.792005 5.162235 2.694249 3.639104 2.571644 45 H 4.094197 4.606677 3.797308 2.549806 3.052569 46 H 4.261730 7.299519 6.146599 2.623857 3.063630 47 H 4.435728 8.523279 6.748375 3.873244 2.518947 48 H 3.082649 7.767280 5.619031 3.724048 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737228 9.999359 7.254166 5.385820 42 H 11.086353 12.184571 13.838441 11.504230 9.449550 43 H 9.710699 11.110916 13.067727 11.483648 9.191323 44 H 5.971077 7.013198 8.966923 8.252849 6.073565 45 H 4.767259 5.424385 7.242447 6.626208 4.571439 46 H 5.816234 6.863618 8.427883 6.311743 3.970349 47 H 5.433834 7.013321 8.901901 7.516237 5.117643 48 H 6.732679 8.112855 9.909472 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458526 5.948250 4.503277 0.000000 45 H 4.540849 7.162933 6.064428 1.773673 0.000000 46 H 3.524535 6.458488 6.095849 4.759806 4.397126 47 H 4.917693 6.928891 6.018019 4.917784 4.842364 48 H 3.562236 5.191763 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370740868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826831281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3060 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000003266 -0.000002127 2 9 -0.000000407 -0.000001538 -0.000000942 3 9 0.000002354 0.000003052 0.000001419 4 8 0.000000675 0.000000866 0.000000280 5 7 -0.000002227 0.000000762 0.000000923 6 7 -0.000002324 0.000001587 0.000001595 7 7 -0.000002912 0.000002484 0.000002384 8 7 0.000000300 -0.000000917 -0.000000828 9 7 -0.000000109 0.000001752 0.000001048 10 6 -0.000002752 0.000002248 0.000002138 11 6 -0.000002345 0.000001188 0.000001557 12 6 -0.000001574 -0.000000585 0.000000063 13 6 0.000000259 0.000000042 -0.000000137 14 6 0.000000766 -0.000001403 -0.000000939 15 6 0.000002498 -0.000001014 -0.000001223 16 6 0.000000395 -0.000001667 -0.000001324 17 6 -0.000000532 -0.000002759 -0.000001766 18 6 -0.000000038 -0.000001601 -0.000001024 19 6 0.000000116 0.000001029 0.000000875 20 6 -0.000000033 -0.000000911 -0.000000483 21 6 -0.000000799 -0.000001369 -0.000000689 22 6 -0.000000676 -0.000000757 -0.000000330 23 6 -0.000000246 0.000000566 0.000000283 24 6 0.000000724 0.000000932 0.000000463 25 6 0.000000811 0.000000201 0.000000035 26 6 0.000000546 0.000000336 0.000000142 27 6 0.000001379 0.000001507 0.000000638 28 6 0.000001580 0.000001899 0.000000994 29 6 0.000001318 0.000001219 0.000000410 30 6 0.000000611 0.000000022 -0.000000160 31 6 0.000000122 -0.000000343 -0.000000187 32 1 -0.000003151 0.000003182 0.000002830 33 1 -0.000002353 0.000000868 0.000001128 34 1 0.000000578 0.000000441 0.000000294 35 1 0.000000381 -0.000001988 -0.000001422 36 1 -0.000000760 -0.000003511 -0.000002090 37 1 -0.000001489 -0.000002223 -0.000001131 38 1 -0.000001433 -0.000001077 -0.000000388 39 1 0.000001349 0.000001830 0.000000900 40 1 0.000001336 0.000000651 0.000000052 41 1 0.000001580 0.000002100 0.000000995 42 1 0.000001548 0.000001548 0.000000659 43 1 0.000000262 -0.000000576 -0.000000457 44 1 -0.000001910 -0.000001001 -0.000000291 45 1 -0.000001797 -0.000000686 0.000000011 46 1 0.000002850 -0.000000348 -0.000000945 47 1 0.000002883 -0.000001937 -0.000001989 48 1 0.000002790 -0.000000836 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001452 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 0.000000045 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 84 DE= -5.64D-11 DEPred=-1.40D-11 R= 4.02D+00 Trust test= 4.02D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00255 0.00316 0.00350 0.00457 0.00840 Eigenvalues --- 0.00888 0.01052 0.01451 0.01575 0.01650 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02243 0.02282 0.02296 0.02432 Eigenvalues --- 0.02489 0.02567 0.02989 0.03355 0.04519 Eigenvalues --- 0.04817 0.04843 0.05170 0.05521 0.05548 Eigenvalues --- 0.05644 0.06004 0.06308 0.06660 0.06872 Eigenvalues --- 0.07613 0.08428 0.08459 0.09446 0.12530 Eigenvalues --- 0.15042 0.15680 0.15773 0.15907 0.15997 Eigenvalues --- 0.16002 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16029 0.16046 0.16158 0.16857 0.18481 Eigenvalues --- 0.19387 0.19450 0.20960 0.22052 0.22167 Eigenvalues --- 0.22672 0.22984 0.23401 0.23684 0.23934 Eigenvalues --- 0.24394 0.24679 0.24874 0.25001 0.25036 Eigenvalues --- 0.25100 0.25363 0.25844 0.25958 0.27270 Eigenvalues --- 0.28360 0.29410 0.30233 0.30404 0.30808 Eigenvalues --- 0.31411 0.33308 0.34431 0.34473 0.34538 Eigenvalues --- 0.34669 0.34764 0.34953 0.34984 0.35315 Eigenvalues --- 0.35361 0.35389 0.35426 0.35432 0.35501 Eigenvalues --- 0.35763 0.35932 0.36142 0.36497 0.37022 Eigenvalues --- 0.40469 0.41220 0.42061 0.42228 0.42317 Eigenvalues --- 0.43015 0.43774 0.45380 0.45857 0.46393 Eigenvalues --- 0.46545 0.46923 0.47021 0.47222 0.47418 Eigenvalues --- 0.47866 0.47967 0.49084 0.50868 0.52260 Eigenvalues --- 0.52671 0.53890 0.54328 0.55853 0.59369 Eigenvalues --- 0.64283 0.67553 1.27045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.23613940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54832530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.013987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701042 2 9 0 -2.023377 10.794022 2.825016 3 9 0 2.453635 9.489756 0.045727 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101073 6 7 0 2.099158 10.864260 5.943959 7 7 0 2.720099 12.465438 4.470025 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815258 4.274197 11.918043 10 6 0 3.051921 11.679439 5.526757 11 6 0 1.474349 12.097756 4.227892 12 6 0 -0.145480 10.401975 5.141274 13 6 0 -0.085827 9.166863 4.199560 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373734 7.096054 3.443589 16 6 0 -1.518341 7.871261 5.796137 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745694 11.214966 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089180 6.422545 10.051707 22 6 0 0.858103 5.860036 10.892432 23 6 0 2.036348 5.324091 10.351616 24 6 0 2.254300 5.358981 8.967165 25 6 0 1.297604 5.920737 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711750 6.008373 33 1 0 0.825619 12.483196 3.454286 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739452 7.102573 8.976083 37 1 0 -0.985671 6.857095 10.482780 38 1 0 0.698385 5.840225 11.965567 39 1 0 3.167630 4.944037 8.553193 40 1 0 1.457859 5.943439 7.062751 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530396 10.966648 -0.887193 43 1 0 -1.543316 11.551546 0.427777 44 1 0 -0.972227 11.058487 4.867399 45 1 0 -0.283424 10.075672 6.173362 46 1 0 -0.493024 6.482792 3.647101 47 1 0 -2.268686 6.487751 3.597696 48 1 0 -1.344299 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869596 5.494336 2.822014 0.000000 6 N 5.903547 5.169916 6.066635 3.049075 1.349048 7 N 7.600610 5.291526 5.338548 4.400530 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341736 9 N 9.345730 12.620654 13.038710 8.928112 10.060443 10 C 7.186171 5.817389 5.932482 3.982872 2.080086 11 C 6.561669 3.987715 5.025053 3.737053 1.345318 12 C 4.052621 3.007532 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297663 9.523104 4.945673 5.866502 18 C 2.542094 6.307696 8.759632 4.032415 5.282367 19 C 8.185281 11.505858 12.148088 7.894877 9.063123 20 C 3.980492 7.581793 9.431818 4.690863 5.974307 21 C 4.701271 8.664640 10.770020 6.003681 6.946029 22 C 6.075834 9.885866 11.548663 6.882471 7.847675 23 C 6.760517 10.151414 11.123769 6.684768 7.900952 24 C 6.290485 9.250091 9.833367 5.536758 7.061166 25 C 4.973157 7.935805 8.917152 4.407178 6.050393 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053953 30 C 6.922777 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683150 3.632075 32 H 7.976569 6.891712 6.553106 4.702681 3.121997 33 H 6.739742 3.371360 4.819688 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209382 10.602738 6.007182 6.785040 37 H 4.427606 8.672807 11.300080 6.506773 7.189627 38 H 6.778053 10.746989 12.588986 7.901553 8.687673 39 H 7.115988 9.694374 9.672142 5.731799 7.401242 40 H 4.910686 7.321582 7.925059 3.572352 5.577233 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376938 44 H 4.115153 2.312182 6.119311 3.364116 2.073144 45 H 3.468117 3.841209 6.736669 2.722465 2.044616 46 H 4.222897 4.648065 5.540264 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930628 5.937805 48 H 4.645586 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373328 0.000000 9 N 9.058896 11.125141 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811668 0.000000 11 C 2.203812 1.321254 5.611517 11.217235 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270817 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701948 6.829592 3.157885 10.329805 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955004 17 C 5.975132 7.989153 2.304894 7.760505 7.295622 18 C 5.184264 7.302430 1.376093 6.856753 6.486262 19 C 8.127967 10.255592 6.472093 1.163149 8.968485 20 C 5.548386 7.778878 2.454813 5.389979 6.765631 21 C 6.433603 8.692743 3.724313 4.831485 7.614238 22 C 7.146318 9.399238 4.867688 3.508779 8.213937 23 C 7.079891 9.276824 5.075493 2.592391 8.043700 24 C 6.282670 8.422765 4.238722 3.510132 7.240222 25 C 5.466526 7.634847 2.858028 4.833092 6.560854 26 C 3.970473 4.236543 4.396730 11.259696 4.553491 27 C 4.302729 4.256871 5.161151 11.412797 4.605516 28 C 5.370629 4.787567 6.516201 12.722894 5.422540 29 C 6.071518 5.271223 7.188680 13.818817 6.119102 30 C 5.841227 5.250453 6.664542 13.701314 6.079291 31 C 4.860590 4.753972 5.332191 12.487252 5.347588 32 H 2.100277 2.150284 6.310795 9.501748 1.081547 33 H 3.231305 2.149673 6.098005 12.163913 3.146042 34 H 3.220334 4.959855 1.883494 8.088089 4.327518 35 H 5.083679 6.091979 3.317924 10.926096 6.120787 36 H 6.837851 8.880967 3.348658 7.721339 8.147733 37 H 6.795177 9.018839 4.065617 5.637398 8.007454 38 H 7.966357 10.206073 5.828411 3.488495 9.005211 39 H 6.557345 8.569949 4.881162 3.491464 7.385009 40 H 5.086987 7.131055 2.510440 5.649563 6.148334 41 H 4.084754 4.315103 4.907274 10.598838 4.391762 42 H 7.009718 5.978375 8.265160 14.817331 6.928558 43 H 6.645919 5.945727 7.426261 14.618493 6.865285 44 H 3.260386 3.971233 4.055447 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840571 2.961149 9.583719 6.565431 47 H 6.613384 7.834646 3.474054 10.542408 7.680088 48 H 6.031486 6.810636 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692840 18 C 6.609500 4.329693 4.227928 3.662465 4.346791 19 C 10.259317 8.881902 8.854027 8.890793 9.230500 20 C 7.305627 5.296640 5.227192 4.916818 5.465514 21 C 8.280668 6.320710 6.463661 6.130268 6.765420 22 C 9.149044 7.396770 7.524669 7.324616 7.873633 23 C 9.148682 7.595587 7.557666 7.515907 7.905020 24 C 8.275272 6.769651 6.535000 6.570472 6.833004 25 C 7.311272 5.579266 5.285954 5.210503 5.525361 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784725 4.699760 29 C 4.498677 5.047430 4.346545 5.135825 5.140768 30 C 4.214215 4.366170 3.844328 4.425914 4.669257 31 C 3.565259 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519123 4.804054 5.818812 34 H 4.338191 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077951 5.685112 5.841078 4.953383 5.698571 37 H 8.522902 6.465584 6.754524 6.299391 7.053928 38 H 9.981505 8.251826 8.484832 8.258919 8.859734 39 H 8.529427 7.239266 6.882686 7.046285 7.166813 40 H 6.775863 5.112858 4.579442 4.582293 4.737591 41 H 3.843128 3.799798 2.721869 3.875352 3.838899 42 H 5.323021 6.092461 5.430839 6.189789 6.112519 43 H 4.883187 5.049011 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750390 4.185518 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976595 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827967 6.574226 11.410093 7.713689 32 H 6.742785 7.899967 7.000940 8.754367 7.067406 33 H 5.678764 7.567937 7.152580 11.175947 7.999192 34 H 2.422469 4.141950 3.118418 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727792 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241522 9.657874 6.846728 42 H 7.644975 10.048180 9.605932 13.832881 10.571232 43 H 6.508795 8.762130 8.637899 13.545657 9.826043 44 H 3.364403 5.084666 4.956130 9.801098 6.064944 45 H 2.554750 3.868028 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171414 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854234 6.653599 27 C 8.631959 9.526693 9.276598 8.065700 6.996293 28 C 10.018275 10.911241 10.636135 9.404703 8.362131 29 C 10.782671 11.776740 11.628585 10.451184 9.325325 30 C 10.267708 11.364893 11.380584 10.295883 9.077247 31 C 8.911580 10.035200 10.113272 9.079634 7.826277 32 H 7.823539 8.251835 7.974957 7.226966 6.743138 33 H 9.005238 9.959585 10.014580 9.120713 8.074688 34 H 5.036428 5.925829 5.772510 4.664973 3.476289 35 H 6.797580 8.063922 8.384217 7.524798 6.151431 36 H 2.939957 4.261303 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315506 6.349740 42 H 11.861378 12.843070 12.665590 11.468486 10.366066 43 H 11.001872 12.151918 12.250623 11.211195 9.959058 44 H 7.010619 8.165478 8.485957 7.726768 6.498294 45 H 5.331475 6.429953 6.739189 6.040907 4.859255 46 H 6.417608 7.396499 7.258845 6.092112 4.864796 47 H 6.812397 7.961408 8.093384 7.110747 5.799123 48 H 7.819728 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430766 6.214694 7.003700 7.075288 33 H 3.018911 3.481529 3.849932 3.845899 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291977 9.588566 10.018195 9.197050 37 H 8.273240 9.076813 10.449921 11.100005 10.460131 38 H 9.978300 10.545610 11.931029 12.767674 12.311517 39 H 8.081006 8.106309 9.389810 10.529007 10.516397 40 H 5.844101 6.074374 7.418318 8.428368 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384309 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954918 4.911326 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826834 8.702815 8.494179 5.181379 5.218364 37 H 9.080451 8.285077 9.183328 5.565402 6.814438 38 H 10.967209 8.999700 10.797553 6.948126 8.936902 39 H 9.378634 7.280399 9.398021 4.963889 8.061436 40 H 7.076278 6.399106 7.495944 2.707390 5.603934 41 H 3.371094 5.068165 4.058600 3.174318 4.530464 42 H 3.392060 7.764007 4.608201 6.933762 6.070017 43 H 2.137565 7.881416 3.954691 6.553471 4.571054 44 H 2.792003 5.162236 2.694241 3.639105 2.571643 45 H 4.094197 4.606681 3.797305 2.549808 3.052570 46 H 4.261733 7.299519 6.146613 2.623855 3.063630 47 H 4.435729 8.523279 6.748381 3.873244 2.518946 48 H 3.082651 7.767275 5.619042 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737205 9.999339 7.254187 5.385848 42 H 11.086352 12.184547 13.838420 11.504249 9.449573 43 H 9.710697 11.110892 13.067709 11.483666 9.191343 44 H 5.971066 7.013158 8.966895 8.252879 6.073600 45 H 4.767246 5.424341 7.242417 6.626240 4.571481 46 H 5.816237 6.863622 8.427884 6.311727 3.970329 47 H 5.433846 7.013340 8.901914 7.516219 5.117619 48 H 6.732685 8.112857 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503275 0.000000 45 H 4.540847 7.162932 6.064427 1.773673 0.000000 46 H 3.524544 6.458496 6.095853 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917782 4.842365 48 H 3.562239 5.191769 4.590870 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372288490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828378826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3414 1978. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2499 510. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 -0.000003198 -0.000002029 2 9 -0.000000468 -0.000001513 -0.000000896 3 9 0.000002344 0.000003039 0.000001445 4 8 0.000000704 0.000000835 0.000000407 5 7 -0.000002091 0.000000812 0.000001063 6 7 -0.000002338 0.000001417 0.000001540 7 7 -0.000002896 0.000002309 0.000002198 8 7 0.000000445 -0.000001009 -0.000000707 9 7 -0.000000041 0.000001695 0.000001110 10 6 -0.000002911 0.000002400 0.000002353 11 6 -0.000002504 0.000001233 0.000001374 12 6 -0.000001442 -0.000000301 0.000000132 13 6 0.000000117 -0.000000109 -0.000000099 14 6 0.000000857 -0.000001255 -0.000001106 15 6 0.000002436 -0.000001090 -0.000001340 16 6 0.000000458 -0.000001764 -0.000001166 17 6 -0.000000371 -0.000002843 -0.000001767 18 6 -0.000000004 -0.000001577 -0.000001056 19 6 0.000000163 0.000001027 0.000000931 20 6 -0.000000063 -0.000000875 -0.000000625 21 6 -0.000000860 -0.000001370 -0.000000787 22 6 -0.000001032 -0.000000636 -0.000000203 23 6 -0.000000039 0.000000456 0.000000245 24 6 0.000000770 0.000000972 0.000000270 25 6 0.000000649 0.000000347 -0.000000001 26 6 0.000000611 0.000000319 0.000000065 27 6 0.000001280 0.000001500 0.000000707 28 6 0.000001611 0.000001936 0.000000853 29 6 0.000001285 0.000001188 0.000000487 30 6 0.000000556 0.000000025 -0.000000094 31 6 0.000000257 -0.000000381 -0.000000347 32 1 -0.000003146 0.000003144 0.000002863 33 1 -0.000002326 0.000000885 0.000001142 34 1 0.000000547 0.000000510 0.000000148 35 1 0.000000416 -0.000001997 -0.000001422 36 1 -0.000000831 -0.000003476 -0.000002130 37 1 -0.000001462 -0.000002302 -0.000001128 38 1 -0.000001441 -0.000001117 -0.000000327 39 1 0.000001403 0.000001850 0.000000896 40 1 0.000001371 0.000000657 0.000000139 41 1 0.000001588 0.000002093 0.000001002 42 1 0.000001563 0.000001548 0.000000640 43 1 0.000000275 -0.000000575 -0.000000445 44 1 -0.000001895 -0.000001036 -0.000000186 45 1 -0.000001787 -0.000000709 -0.000000042 46 1 0.000002886 -0.000000339 -0.000000920 47 1 0.000002902 -0.000001899 -0.000001962 48 1 0.000002787 -0.000000825 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001452 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 0.000000045 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 85 DE= 6.50D-11 DEPred=-1.01D-11 R=-6.41D+00 Trust test=-6.41D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00280 0.00332 0.00421 0.00848 Eigenvalues --- 0.00894 0.01067 0.01454 0.01578 0.01650 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02282 0.02297 0.02435 Eigenvalues --- 0.02489 0.02562 0.02989 0.03355 0.04524 Eigenvalues --- 0.04803 0.04834 0.05167 0.05524 0.05556 Eigenvalues --- 0.05644 0.06009 0.06282 0.06672 0.06868 Eigenvalues --- 0.07741 0.08426 0.08483 0.09456 0.12550 Eigenvalues --- 0.15107 0.15693 0.15793 0.15913 0.15998 Eigenvalues --- 0.16002 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16030 0.16051 0.16167 0.16891 0.18489 Eigenvalues --- 0.19437 0.19466 0.20851 0.22052 0.22167 Eigenvalues --- 0.22639 0.22986 0.23410 0.23689 0.23939 Eigenvalues --- 0.24405 0.24680 0.24884 0.25006 0.25035 Eigenvalues --- 0.25101 0.25360 0.25846 0.25947 0.27333 Eigenvalues --- 0.28403 0.29433 0.30236 0.30424 0.30840 Eigenvalues --- 0.31456 0.33309 0.34439 0.34474 0.34542 Eigenvalues --- 0.34672 0.34784 0.34957 0.34989 0.35314 Eigenvalues --- 0.35362 0.35388 0.35423 0.35432 0.35500 Eigenvalues --- 0.35766 0.35934 0.36144 0.36507 0.37024 Eigenvalues --- 0.40534 0.41311 0.42061 0.42296 0.42354 Eigenvalues --- 0.43048 0.43826 0.45381 0.45892 0.46427 Eigenvalues --- 0.46511 0.46923 0.47044 0.47227 0.47421 Eigenvalues --- 0.47868 0.47975 0.49190 0.50890 0.52332 Eigenvalues --- 0.52676 0.53900 0.54333 0.55876 0.59409 Eigenvalues --- 0.64318 0.67574 1.27102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.48577661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62675467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.180984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980030 6.701042 2 9 0 -2.023372 10.794040 2.825024 3 9 0 2.453610 9.489726 0.045709 4 8 0 1.048727 8.394755 4.496551 5 7 0 1.085641 11.151007 5.101072 6 7 0 2.099164 10.864259 5.943970 7 7 0 2.720133 12.465408 4.470015 8 7 0 -0.528352 7.361671 6.474605 9 7 0 3.815263 4.274214 11.918050 10 6 0 3.051938 11.679423 5.526762 11 6 0 1.474381 12.097735 4.227878 12 6 0 -0.145471 10.401983 5.141274 13 6 0 -0.085827 9.166870 4.199561 14 6 0 -1.387693 8.318538 4.368464 15 6 0 -1.373746 7.096066 3.443593 16 6 0 -1.518342 7.871270 5.796142 17 6 0 -2.201467 7.295576 8.058541 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017584 4.745708 11.214972 20 6 0 0.113072 6.454866 8.663757 21 6 0 -0.089213 6.422485 10.051704 22 6 0 0.858072 5.859980 10.892430 23 6 0 2.036351 5.324101 10.351621 24 6 0 2.254333 5.359052 8.967176 25 6 0 1.297635 5.920803 8.135316 26 6 0 0.057071 9.646513 2.764077 27 6 0 1.197630 9.329736 2.026551 28 6 0 1.341922 9.809617 0.732610 29 6 0 0.382589 10.608154 0.125774 30 6 0 -0.760677 10.930800 0.851130 31 6 0 -0.902510 10.449407 2.143536 32 1 0 4.019790 11.711731 6.008386 33 1 0 0.825661 12.483170 3.454261 34 1 0 0.860966 7.951818 5.348073 35 1 0 -2.244081 8.951535 4.121472 36 1 0 -2.739463 7.102554 8.976076 37 1 0 -0.985730 6.856981 10.482774 38 1 0 0.698329 5.840120 11.965560 39 1 0 3.167690 4.944160 8.553209 40 1 0 1.457916 5.943551 7.062766 41 1 0 1.969160 8.714685 2.472967 42 1 0 0.530377 10.966630 -0.887204 43 1 0 -1.543320 11.551552 0.427779 44 1 0 -0.972215 11.058501 4.867401 45 1 0 -0.283415 10.075681 6.173362 46 1 0 -0.493036 6.482803 3.647098 47 1 0 -2.268698 6.487766 3.597705 48 1 0 -1.344318 7.409105 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887541 0.000000 3 F 8.733282 5.428553 0.000000 4 O 4.625051 4.241268 4.794022 0.000000 5 N 5.410572 3.869597 5.494350 2.822008 0.000000 6 N 5.903559 5.169918 6.066667 3.049080 1.349048 7 N 7.600629 5.291531 5.338557 4.400512 2.190307 8 N 2.553942 5.228353 7.399420 2.732607 4.341731 9 N 9.345732 12.620654 13.038717 8.928115 10.060433 10 C 7.186184 5.817393 5.932513 3.982867 2.080086 11 C 6.561691 3.987718 5.025051 3.737035 1.345318 12 C 4.052641 3.007530 5.792427 2.422961 1.441628 13 C 4.016808 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985700 5.900297 2.440975 3.831055 15 C 3.744846 3.805213 5.650122 2.943415 5.023780 16 C 1.736077 4.198236 7.173791 2.924520 4.245059 17 C 1.715362 6.297672 9.523104 4.945678 5.866520 18 C 2.542094 6.307701 8.759633 4.032419 5.282374 19 C 8.185283 11.505859 12.148095 7.894880 9.063114 20 C 3.980493 7.581796 9.431820 4.690866 5.974308 21 C 4.701270 8.664662 10.770043 6.003706 6.946075 22 C 6.075832 9.885884 11.548686 6.882493 7.847712 23 C 6.760519 10.151416 11.123774 6.684771 7.900946 24 C 6.290488 9.250075 9.833349 5.536739 7.061115 25 C 4.973161 7.935787 8.917131 4.407154 6.050340 26 C 5.253354 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645233 3.575227 28 C 7.601750 4.083195 1.345368 4.031755 4.576949 29 C 7.845739 3.620655 2.355084 4.944346 5.053965 30 C 6.922781 2.347202 3.613452 4.795263 4.638899 31 C 5.590271 1.356292 4.072519 3.683151 3.632080 32 H 7.976579 6.891717 6.553148 4.702679 3.121996 33 H 6.739769 3.371363 4.819663 4.225075 2.134065 34 H 4.087424 4.771101 5.746019 0.978027 3.216566 35 H 2.857147 2.263695 6.242579 3.360546 4.109056 36 H 2.451841 7.209390 10.602738 6.007189 6.785061 37 H 4.427603 8.672846 11.300120 6.506814 7.189712 38 H 6.778051 10.747017 12.589022 7.901585 8.687734 39 H 7.115992 9.694345 9.672106 5.731762 7.401157 40 H 4.910693 7.321548 7.925014 3.572296 5.577135 41 H 6.562663 4.515304 2.593638 2.245984 3.690963 42 H 8.884602 4.509108 2.598153 5.988993 6.016790 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115177 2.312180 6.119317 3.364116 2.073145 45 H 3.468138 3.841205 6.736674 2.722464 2.044615 46 H 4.222888 4.648064 5.540245 2.598878 5.137937 47 H 3.519435 4.381919 6.627868 3.930629 5.937804 48 H 4.645575 3.478847 4.927503 3.332813 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373316 0.000000 9 N 9.058882 11.125116 7.617775 0.000000 10 C 1.321489 1.358154 5.688573 9.811644 0.000000 11 C 2.203812 1.321254 5.611508 11.217218 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464661 13 C 3.270822 4.338998 2.937753 9.936381 4.233197 14 C 4.595769 5.837900 2.467770 10.021156 5.687489 15 C 5.701953 6.829584 3.157890 10.329816 6.703240 16 C 4.697466 6.389787 1.303871 8.880535 5.955002 17 C 5.975143 7.989169 2.304894 7.760507 7.295634 18 C 5.184266 7.302431 1.376093 6.856754 6.486262 19 C 8.127954 10.255569 6.472095 1.163149 8.968463 20 C 5.548383 7.778872 2.454813 5.389980 6.765624 21 C 6.433648 8.692789 3.724319 4.831485 7.614284 22 C 7.146354 9.399275 4.867692 3.508779 8.213973 23 C 7.079879 9.276805 5.075495 2.592391 8.043681 24 C 6.282608 8.422691 4.238719 3.510133 7.240146 25 C 5.466462 7.634774 2.858023 4.833093 6.560780 26 C 3.970487 4.236542 4.396730 11.259699 4.553502 27 C 4.302754 4.256873 5.161150 11.412802 4.605536 28 C 5.370657 4.787576 6.516200 12.722900 5.422567 29 C 6.071542 5.271236 7.188679 13.818822 6.119127 30 C 5.841244 5.250465 6.664541 13.701317 6.079309 31 C 4.860601 4.753978 5.332191 12.487255 5.347599 32 H 2.100277 2.150284 6.310783 9.501718 1.081547 33 H 3.231305 2.149673 6.097998 12.163898 3.146042 34 H 3.220333 4.959837 1.883495 8.088093 4.327508 35 H 5.083678 6.091978 3.317924 10.926098 6.120786 36 H 6.837866 8.880990 3.348658 7.721343 8.147749 37 H 6.795262 9.018932 4.065627 5.637397 8.007544 38 H 7.966421 10.206142 5.828418 3.488495 9.005279 39 H 6.557244 8.569828 4.881156 3.491466 7.384887 40 H 5.086873 7.130930 2.510430 5.649563 6.148207 41 H 4.084781 4.315099 4.907272 10.598844 4.391782 42 H 7.009743 5.978391 8.265159 14.817336 6.928586 43 H 6.645933 5.945741 7.426261 14.618495 6.865302 44 H 3.260383 3.971238 4.055449 10.893032 4.124815 45 H 2.520151 4.199225 2.741640 9.135515 3.756948 46 H 5.585005 6.840556 2.961157 9.583734 6.565428 47 H 6.613385 7.834638 3.474056 10.542416 7.680087 48 H 6.031497 6.810631 4.159032 11.274102 6.881869 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320395 1.554312 0.000000 14 C 4.742739 2.545799 1.563026 0.000000 15 C 5.808926 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952649 2.505943 1.501793 2.481197 17 C 7.158671 4.731525 4.782196 3.914760 4.692832 18 C 6.609505 4.329703 4.227933 3.662466 4.346791 19 C 10.259302 8.881902 8.854029 8.890796 9.230509 20 C 7.305625 5.296646 5.227195 4.916819 5.465517 21 C 8.280715 6.320751 6.463686 6.130276 6.765417 22 C 9.149081 7.396802 7.524690 7.324623 7.873633 23 C 9.148670 7.595587 7.557668 7.515910 7.905028 24 C 8.275212 6.769619 6.534982 6.570470 6.833020 25 C 7.311211 5.579231 5.285933 5.210499 5.525377 26 C 3.187471 2.502563 1.520227 2.534742 3.002292 27 C 3.547429 3.557405 2.528984 3.631938 3.689073 28 C 4.179705 4.690368 3.804121 4.784721 4.699749 29 C 4.498679 5.047434 4.346545 5.135821 5.140758 30 C 4.214219 4.366172 3.844328 4.425912 4.669250 31 C 3.565260 3.092214 2.557169 3.118703 3.627272 32 H 3.130226 4.451598 5.157932 6.591205 7.548030 33 H 1.080685 2.849641 3.519109 4.804047 5.818797 34 H 4.338173 2.656876 1.921418 2.480038 3.058315 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077977 5.685133 5.841086 4.953382 5.698561 37 H 8.522991 6.465655 6.754567 6.299405 7.053920 38 H 9.981570 8.251877 8.484863 8.258929 8.859730 39 H 8.529328 7.239210 6.882652 7.046278 7.166835 40 H 6.775755 5.112788 4.579396 4.582283 4.737617 41 H 3.843117 3.799803 2.721869 3.875347 3.838889 42 H 5.323026 6.092466 5.430840 6.189784 6.112507 43 H 4.883194 5.049012 4.694394 5.099568 5.382865 44 H 2.734013 1.090654 2.193162 2.815840 4.229580 45 H 3.311112 1.091195 2.181942 2.750389 4.185518 46 H 5.977918 4.208722 2.770424 2.165803 1.092317 47 H 6.773442 4.712939 3.507813 2.173008 1.093032 48 H 5.769022 4.234072 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717117 3.032590 2.500855 3.717118 1.402984 22 C 5.971999 4.410514 3.771907 2.451353 2.424025 23 C 6.314768 5.206152 4.264379 1.429242 2.797591 24 C 5.531706 4.942661 3.759901 2.451801 2.424432 25 C 4.147985 3.760267 2.481771 3.717977 1.402733 26 C 3.850562 6.217656 5.717388 10.207847 6.707903 27 C 4.869645 7.216410 6.519830 10.428452 7.313934 28 C 6.130062 8.517351 7.879110 11.761417 8.698708 29 C 6.577016 8.976598 8.525820 12.817246 9.498399 30 C 5.864121 8.199847 7.934002 12.646732 9.046245 31 C 4.513045 6.827974 6.574230 11.410095 7.713692 32 H 6.742781 7.899975 7.000936 8.754338 7.067395 33 H 5.678766 7.567961 7.152588 11.175933 7.999192 34 H 2.422470 4.141955 3.118423 7.025002 3.714024 35 H 2.120894 4.271361 4.331832 9.782221 5.694021 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824621 2.747232 2.727793 4.584770 2.162842 38 H 6.863010 5.078578 4.648774 2.672091 3.409156 39 H 6.174810 5.882320 4.631282 2.673368 3.409566 40 H 3.765441 4.026241 2.680697 4.594367 2.152491 41 H 4.890554 7.113835 6.241524 9.657879 6.846731 42 H 7.644973 10.048182 9.605934 13.832886 10.571235 43 H 6.508796 8.762136 8.637903 13.545660 9.826046 44 H 3.364410 5.084687 4.956141 9.801097 6.064950 45 H 2.554753 3.868049 3.482122 8.045063 4.412433 46 H 2.756353 4.800018 4.171416 8.521425 5.053218 47 H 2.703746 4.533887 4.422264 9.434103 5.598106 48 H 3.435149 5.727504 5.398277 10.192263 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970273 9.002752 8.953860 7.854217 6.653579 27 C 8.631984 9.526715 9.276602 8.065682 6.996272 28 C 10.018299 10.911264 10.636139 9.404685 8.362110 29 C 10.782694 11.776762 11.628589 10.451167 9.325306 30 C 10.267732 11.364913 11.380587 10.295866 9.077228 31 C 8.911603 10.035220 10.113275 9.079617 7.826258 32 H 7.823583 8.251869 7.974932 7.226881 6.743056 33 H 9.005284 9.959621 10.014570 9.120658 8.074633 34 H 5.036451 5.925849 5.772514 4.664956 3.476266 35 H 6.797587 8.063928 8.384219 7.524793 6.151425 36 H 2.939948 4.261297 5.278580 5.289411 4.289705 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180974 8.959421 8.577515 7.315488 6.349718 42 H 11.861401 12.843093 12.665594 11.468468 10.366046 43 H 11.001894 12.151938 12.250625 11.211179 9.959040 44 H 7.010658 8.165509 8.485957 7.726738 6.498263 45 H 5.331518 6.429987 6.739189 6.040873 4.859217 46 H 6.417608 7.396502 7.258858 6.092134 4.864818 47 H 6.812379 7.961395 8.093388 7.110769 5.799146 48 H 7.819728 8.912246 8.891417 7.766884 6.490527 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522120 5.430792 6.214727 7.003731 7.075309 33 H 3.018892 3.481503 3.849909 3.845884 3.420908 34 H 3.193003 3.611718 4.998523 5.878552 5.632632 35 H 2.760583 4.046864 5.008005 5.060572 4.100380 36 H 7.271950 8.291980 9.588568 10.018198 9.197054 37 H 8.273282 9.076854 10.449962 11.100047 10.460172 38 H 9.978333 10.545644 11.931064 12.767708 12.311550 39 H 8.080973 8.106274 9.389775 10.528973 10.516365 40 H 5.844058 6.074328 7.418275 8.428328 8.269173 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734430 3.970804 4.900147 4.951902 4.023864 45 H 3.453019 4.466091 5.684567 6.107406 5.411576 46 H 3.330376 3.686401 4.788424 5.494084 5.260584 47 H 4.010215 4.749816 5.681553 6.005100 5.436759 48 H 2.665496 3.207385 3.968307 4.286388 3.889946 31 32 33 34 35 31 C 0.000000 32 H 6.384322 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429092 4.954910 4.911306 0.000000 35 H 2.820579 7.100367 4.726620 3.485011 0.000000 36 H 7.826840 8.702827 8.494209 5.181385 5.218363 37 H 9.080492 8.285166 9.183416 5.565439 6.814452 38 H 10.967241 8.999769 10.797617 6.948155 8.936911 39 H 9.378603 7.280263 9.397928 4.963857 8.061427 40 H 7.076240 6.398971 7.495844 2.707334 5.603923 41 H 3.371094 5.068191 4.058572 3.174318 4.530460 42 H 3.392060 7.764041 4.608189 6.933762 6.070013 43 H 2.137565 7.881436 3.954691 6.553470 4.571053 44 H 2.792005 5.162235 2.694254 3.639104 2.571645 45 H 4.094197 4.606675 3.797310 2.549805 3.052567 46 H 4.261727 7.299519 6.146589 2.623860 3.063630 47 H 4.435727 8.523279 6.748371 3.873246 2.518947 48 H 3.082647 7.767284 5.619024 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325085 0.000000 38 H 4.727490 2.463476 0.000000 39 H 6.303327 4.963164 4.306347 0.000000 40 H 4.756262 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737245 9.999373 7.254149 5.385798 42 H 11.086353 12.184588 13.838455 11.504215 9.449533 43 H 9.710702 11.110932 13.067740 11.483634 9.191308 44 H 5.971088 7.013227 8.966943 8.252827 6.073539 45 H 4.767270 5.424417 7.242469 6.626183 4.571408 46 H 5.816230 6.863616 8.427883 6.311756 3.970365 47 H 5.433825 7.013308 8.901892 7.516253 5.117662 48 H 6.732674 8.112854 9.909473 8.021039 5.636733 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458528 5.948252 4.503277 0.000000 45 H 4.540852 7.162935 6.064427 1.773672 0.000000 46 H 3.524528 6.458481 6.095845 4.759807 4.397127 47 H 4.917688 6.928886 6.018017 4.917785 4.842364 48 H 3.562233 5.191757 4.590863 4.422786 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0368986653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825077174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000037 -0.000011 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1344 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1275 218. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000003296 -0.000002131 2 9 -0.000000369 -0.000001540 -0.000000977 3 9 0.000002392 0.000003052 0.000001386 4 8 0.000000667 0.000000864 0.000000162 5 7 -0.000002193 0.000000905 0.000000767 6 7 -0.000002250 0.000001634 0.000001724 7 7 -0.000003019 0.000002554 0.000002466 8 7 0.000000300 -0.000000898 -0.000000843 9 7 -0.000000140 0.000001783 0.000001016 10 6 -0.000002668 0.000002098 0.000002085 11 6 -0.000002378 0.000001159 0.000001568 12 6 -0.000001658 -0.000000757 0.000000039 13 6 0.000000314 0.000000112 -0.000000166 14 6 0.000000744 -0.000001521 -0.000000889 15 6 0.000002541 -0.000000928 -0.000001150 16 6 0.000000422 -0.000001626 -0.000001342 17 6 -0.000000656 -0.000002693 -0.000001806 18 6 0.000000008 -0.000001635 -0.000001016 19 6 0.000000061 0.000001043 0.000000825 20 6 0.000000019 -0.000000948 -0.000000396 21 6 -0.000000827 -0.000001330 -0.000000772 22 6 -0.000000489 -0.000000842 -0.000000378 23 6 -0.000000299 0.000000596 0.000000311 24 6 0.000000723 0.000000925 0.000000562 25 6 0.000000805 0.000000179 0.000000049 26 6 0.000000521 0.000000332 0.000000169 27 6 0.000001444 0.000001523 0.000000576 28 6 0.000001472 0.000001904 0.000001127 29 6 0.000001358 0.000001224 0.000000387 30 6 0.000000671 0.000000006 -0.000000197 31 6 0.000000039 -0.000000336 -0.000000113 32 1 -0.000003143 0.000003196 0.000002825 33 1 -0.000002351 0.000000852 0.000001145 34 1 0.000000550 0.000000411 0.000000381 35 1 0.000000366 -0.000001974 -0.000001424 36 1 -0.000000724 -0.000003528 -0.000002074 37 1 -0.000001495 -0.000002198 -0.000001131 38 1 -0.000001431 -0.000001058 -0.000000391 39 1 0.000001321 0.000001819 0.000000905 40 1 0.000001319 0.000000643 0.000000036 41 1 0.000001571 0.000002106 0.000000989 42 1 0.000001534 0.000001548 0.000000676 43 1 0.000000254 -0.000000576 -0.000000464 44 1 -0.000001919 -0.000000968 -0.000000348 45 1 -0.000001790 -0.000000657 0.000000050 46 1 0.000002833 -0.000000353 -0.000000954 47 1 0.000002868 -0.000001963 -0.000002004 48 1 0.000002791 -0.000000845 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001455 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 0.000000077 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 86 DE= -7.73D-12 DEPred=-2.18D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00315 0.00349 0.00456 0.00839 Eigenvalues --- 0.00887 0.01053 0.01445 0.01581 0.01649 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02244 0.02282 0.02299 0.02431 Eigenvalues --- 0.02489 0.02572 0.02988 0.03355 0.04520 Eigenvalues --- 0.04819 0.04847 0.05170 0.05523 0.05549 Eigenvalues --- 0.05644 0.06008 0.06318 0.06660 0.06868 Eigenvalues --- 0.07627 0.08431 0.08463 0.09452 0.12528 Eigenvalues --- 0.14997 0.15690 0.15760 0.15905 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16029 0.16052 0.16157 0.16846 0.18476 Eigenvalues --- 0.19404 0.19450 0.20977 0.22053 0.22153 Eigenvalues --- 0.22672 0.22985 0.23401 0.23688 0.23936 Eigenvalues --- 0.24391 0.24678 0.24876 0.25001 0.25038 Eigenvalues --- 0.25100 0.25363 0.25844 0.25955 0.27235 Eigenvalues --- 0.28418 0.29426 0.30232 0.30403 0.30819 Eigenvalues --- 0.31422 0.33308 0.34433 0.34473 0.34536 Eigenvalues --- 0.34670 0.34764 0.34959 0.34984 0.35315 Eigenvalues --- 0.35361 0.35388 0.35427 0.35432 0.35503 Eigenvalues --- 0.35764 0.35933 0.36144 0.36497 0.37038 Eigenvalues --- 0.40508 0.41291 0.42041 0.42294 0.42339 Eigenvalues --- 0.43007 0.43788 0.45380 0.45846 0.46418 Eigenvalues --- 0.46542 0.46931 0.47028 0.47219 0.47409 Eigenvalues --- 0.47865 0.47982 0.49112 0.50879 0.52252 Eigenvalues --- 0.52678 0.53911 0.54327 0.55844 0.59379 Eigenvalues --- 0.64249 0.67538 1.27107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.04766707D-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= 2.50821681D-03 Quartic linear search produced a step of -0.36273. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 -0.00000 0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 -0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 -0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 -0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 -0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 -0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 -0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 -0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A18 1.93401 -0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 -0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 0.00000 1.93911 A28 1.91435 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 -0.00000 0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 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0.00000 2.09250 A58 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A60 2.08891 -0.00000 -0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 -0.00000 -0.00000 -0.00000 2.08208 A65 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09409 A66 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 -0.00000 0.00000 2.07123 A73 2.07685 -0.00000 -0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 -0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 -0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 -0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 -0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D3 0.00766 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 -0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 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3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D30 0.93287 0.00000 0.00000 -0.00000 0.00000 0.93287 D31 3.05601 -0.00000 0.00000 -0.00000 0.00000 3.05601 D32 -1.11410 0.00000 0.00000 -0.00000 0.00000 -1.11410 D33 3.05555 0.00000 0.00000 -0.00000 -0.00000 3.05555 D34 -1.10450 -0.00000 0.00000 -0.00000 -0.00000 -1.10450 D35 1.00858 0.00000 0.00000 -0.00000 -0.00000 1.00858 D36 -1.12918 0.00000 0.00000 -0.00000 -0.00000 -1.12918 D37 0.99396 -0.00000 0.00000 -0.00000 -0.00000 0.99396 D38 3.10703 0.00000 0.00000 -0.00000 -0.00000 3.10703 D39 -1.03631 -0.00000 0.00000 -0.00000 0.00000 -1.03631 D40 1.08311 0.00000 0.00000 -0.00000 0.00000 1.08311 D41 -3.13415 -0.00000 0.00000 -0.00000 0.00000 -3.13415 D42 3.13137 -0.00000 0.00000 -0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 -0.00000 0.00000 -1.03239 D44 1.03353 -0.00000 0.00000 -0.00000 -0.00000 1.03353 D45 1.03548 0.00000 0.00000 -0.00000 0.00000 1.03548 D46 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D82 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D83 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D84 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D85 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 -0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 -0.00000 0.00000 0.01682 D89 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 -0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 -0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 -0.00000 0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 -0.00000 0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D104 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 -0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 -0.00000 -0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 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 0.000013 0.000004 NO Predicted change in Energy=-1.828922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980036 6.701043 2 9 0 -2.023374 10.794032 2.825019 3 9 0 2.453621 9.489738 0.045717 4 8 0 1.048727 8.394753 4.496550 5 7 0 1.085635 11.151006 5.101073 6 7 0 2.099160 10.864257 5.943969 7 7 0 2.720122 12.465415 4.470021 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815263 4.274210 11.918046 10 6 0 3.051931 11.679425 5.526763 11 6 0 1.474371 12.097740 4.227884 12 6 0 -0.145475 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373744 7.096061 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201464 7.295585 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017585 4.745704 11.214968 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089201 6.422505 10.051704 22 6 0 0.858083 5.859998 10.892430 23 6 0 2.036351 5.324099 10.351618 24 6 0 2.254323 5.359031 8.967172 25 6 0 1.297625 5.920784 8.135312 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197635 9.329740 2.026554 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382596 10.608159 0.125777 30 6 0 -0.760673 10.930800 0.851130 31 6 0 -0.902510 10.449404 2.143535 32 1 0 4.019784 11.711734 6.008386 33 1 0 0.825649 12.483178 3.454271 34 1 0 0.860965 7.951814 5.348072 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739457 7.102568 8.976081 37 1 0 -0.985710 6.857018 10.482776 38 1 0 0.698348 5.840154 11.965562 39 1 0 3.167671 4.944122 8.553203 40 1 0 1.457898 5.943517 7.062760 41 1 0 1.969166 8.714691 2.472971 42 1 0 0.530386 10.966638 -0.887199 43 1 0 -1.543317 11.551550 0.427777 44 1 0 -0.972219 11.058495 4.867398 45 1 0 -0.283422 10.075677 6.173361 46 1 0 -0.493034 6.482798 3.647096 47 1 0 -2.268696 6.487760 3.597703 48 1 0 -1.344316 7.409099 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410562 3.869598 5.494345 2.822011 0.000000 6 N 5.903550 5.169919 6.066656 3.049079 1.349048 7 N 7.600619 5.291532 5.338553 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620654 13.038712 8.928113 10.060433 10 C 7.186175 5.817393 5.932501 3.982868 2.080086 11 C 6.561681 3.987719 5.025050 3.737041 1.345318 12 C 4.052631 3.007531 5.792424 2.422961 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744851 3.805212 5.650130 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866508 18 C 2.542094 6.307699 8.759632 4.032417 5.282368 19 C 8.185283 11.505859 12.148090 7.894878 9.063114 20 C 3.980493 7.581795 9.431818 4.690864 5.974304 21 C 4.701270 8.664656 10.770035 6.003697 6.946058 22 C 6.075833 9.885879 11.548677 6.882485 7.847697 23 C 6.760519 10.151415 11.123770 6.684769 7.900945 24 C 6.290487 9.250080 9.833352 5.536743 7.061128 25 C 4.973160 7.935792 8.917136 4.407160 6.050353 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590268 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891717 6.553133 4.702679 3.121997 33 H 6.739757 3.371365 4.819669 4.225083 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857146 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785047 37 H 4.427604 8.672835 11.300107 6.506801 7.189682 38 H 6.778052 10.747009 12.589009 7.901574 8.687712 39 H 7.115991 9.694353 9.672115 5.731772 7.401181 40 H 4.910691 7.321557 7.925027 3.572312 5.577163 41 H 6.562663 4.515304 2.593638 2.245983 3.690960 42 H 8.884603 4.509108 2.598153 5.988993 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115167 2.312180 6.119313 3.364116 2.073144 45 H 3.468125 3.841206 6.736672 2.722466 2.044615 46 H 4.222893 4.648063 5.540253 2.598878 5.137938 47 H 3.519444 4.381918 6.627877 3.930629 5.937805 48 H 4.645579 3.478846 4.927513 3.332813 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058882 11.125118 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811645 0.000000 11 C 2.203812 1.321254 5.611510 11.217219 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270821 4.339001 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021155 5.687489 15 C 5.701952 6.829587 3.157888 10.329813 6.703241 16 C 4.697464 6.389787 1.303871 8.880535 5.955001 17 C 5.975133 7.989158 2.304894 7.760507 7.295623 18 C 5.184261 7.302426 1.376093 6.856754 6.486257 19 C 8.127954 10.255571 6.472095 1.163149 8.968464 20 C 5.548379 7.778869 2.454813 5.389980 6.765620 21 C 6.433629 8.692770 3.724318 4.831485 7.614264 22 C 7.146338 9.399258 4.867691 3.508779 8.213956 23 C 7.079878 9.276806 5.075494 2.592391 8.043681 24 C 6.282623 8.422709 4.238720 3.510132 7.240164 25 C 5.466477 7.634792 2.858024 4.833092 6.560798 26 C 3.970483 4.236543 4.396730 11.259697 4.553499 27 C 4.302746 4.256872 5.161150 11.412798 4.605529 28 C 5.370648 4.787573 6.516201 12.722895 5.422557 29 C 6.071534 5.271232 7.188680 13.818818 6.119119 30 C 5.841239 5.250462 6.664542 13.701314 6.079304 31 C 4.860599 4.753977 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310785 9.501720 1.081547 33 H 3.231305 2.149673 6.098000 12.163899 3.146042 34 H 3.220332 4.959842 1.883494 8.088091 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837853 8.880975 3.348658 7.721342 8.147735 37 H 6.795231 9.018899 4.065625 5.637397 8.007510 38 H 7.966396 10.206115 5.828416 3.488495 9.005252 39 H 6.557272 8.569861 4.881158 3.491465 7.384920 40 H 5.086905 7.130965 2.510433 5.649563 6.148242 41 H 4.084772 4.315099 4.907273 10.598839 4.391774 42 H 7.009735 5.978385 8.265160 14.817332 6.928576 43 H 6.645929 5.945738 7.426262 14.618493 6.865298 44 H 3.260384 3.971236 4.055449 10.893033 4.124816 45 H 2.520154 4.199225 2.741640 9.135515 3.756950 46 H 5.585004 6.840561 2.961156 9.583731 6.565429 47 H 6.613385 7.834642 3.474054 10.542413 7.680087 48 H 6.031495 6.810635 4.159031 11.274099 6.881869 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554311 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532976 0.000000 16 C 5.410992 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731515 4.782192 3.914760 4.692837 18 C 6.609500 4.329698 4.227930 3.662466 4.346792 19 C 10.259303 8.881901 8.854027 8.890795 9.230507 20 C 7.305622 5.296643 5.227193 4.916819 5.465517 21 C 8.280697 6.320737 6.463678 6.130274 6.765419 22 C 9.149066 7.396791 7.524683 7.324621 7.873634 23 C 9.148670 7.595586 7.557667 7.515908 7.905026 24 C 8.275227 6.769628 6.534986 6.570470 6.833015 25 C 7.311226 5.579240 5.285938 5.210499 5.525373 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547431 3.557403 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784723 4.699755 29 C 4.498678 5.047432 4.346545 5.135824 5.140764 30 C 4.214219 4.366171 3.844328 4.425914 4.669253 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157931 6.591205 7.548030 33 H 1.080685 2.849640 3.519114 4.804050 5.818803 34 H 4.338178 2.656877 1.921419 2.480038 3.058315 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077962 5.685121 5.841081 4.953382 5.698567 37 H 8.522960 6.465632 6.754554 6.299401 7.053924 38 H 9.981545 8.251860 8.484853 8.258926 8.859732 39 H 8.529355 7.239227 6.882662 7.046280 7.166829 40 H 6.775785 5.112808 4.579409 4.582285 4.737609 41 H 3.843120 3.799801 2.721869 3.875349 3.838895 42 H 5.323023 6.092463 5.430839 6.189787 6.112514 43 H 4.883193 5.049012 4.694394 5.099570 5.382868 44 H 2.734010 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234072 2.814948 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032591 2.500855 3.717117 1.402984 22 C 5.971998 4.410515 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313933 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713690 32 H 6.742780 7.899965 7.000932 8.754340 7.067392 33 H 5.678765 7.567949 7.152583 11.175934 7.999189 34 H 2.422469 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747235 2.727793 4.584771 2.162842 38 H 6.863009 5.078580 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765441 4.026239 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605934 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364408 5.084678 4.956137 9.801098 6.064948 45 H 2.554750 3.868037 3.482116 8.045064 4.412430 46 H 2.756354 4.800023 4.171418 8.521421 5.053218 47 H 2.703747 4.533895 4.422267 9.434101 5.598107 48 H 3.435149 5.727508 5.398278 10.192260 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854221 6.653584 27 C 8.631975 9.526707 9.276599 8.065686 6.996277 28 C 10.018290 10.911255 10.636136 9.404689 8.362115 29 C 10.782686 11.776754 11.628586 10.451171 9.325311 30 C 10.267724 11.364906 11.380584 10.295870 9.077233 31 C 8.911596 10.035213 10.113273 9.079621 7.826263 32 H 7.823563 8.251851 7.974933 7.226902 6.743076 33 H 9.005267 9.959607 10.014570 9.120672 8.074647 34 H 5.036443 5.925842 5.772512 4.664960 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939950 4.261299 5.278579 5.289408 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577512 7.315491 6.349724 42 H 11.861393 12.843084 12.665591 11.468472 10.366051 43 H 11.001887 12.151931 12.250624 11.211183 9.959045 44 H 7.010647 8.165500 8.485957 7.726747 6.498272 45 H 5.331504 6.429976 6.739189 6.040884 4.859228 46 H 6.417610 7.396503 7.258855 6.092128 4.864813 47 H 6.812385 7.961399 8.093387 7.110762 5.799139 48 H 7.819729 8.912246 8.891415 7.766880 6.490524 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430783 6.214716 7.003721 7.075303 33 H 3.018899 3.481511 3.849915 3.845888 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273269 9.076840 10.449949 11.100034 10.460159 38 H 9.978322 10.545632 11.931051 12.767696 12.311539 39 H 8.080982 8.106283 9.389784 10.528982 10.516374 40 H 5.844070 6.074340 7.418287 8.428339 8.269183 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023861 45 H 3.453018 4.466090 5.684564 6.107404 5.411575 46 H 3.330378 3.686406 4.788430 5.494090 5.260587 47 H 4.010217 4.749822 5.681560 6.005107 5.436763 48 H 2.665499 3.207392 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954911 4.911312 0.000000 35 H 2.820580 7.100366 4.726620 3.485011 0.000000 36 H 7.826837 8.702814 8.494194 5.181381 5.218363 37 H 9.080479 8.285132 9.183386 5.565427 6.814448 38 H 10.967230 8.999740 10.797594 6.948145 8.936909 39 H 9.378611 7.280300 9.397954 4.963866 8.061430 40 H 7.076251 6.399008 7.495872 2.707350 5.603926 41 H 3.371094 5.068182 4.058580 3.174318 4.530463 42 H 3.392060 7.764030 4.608192 6.933762 6.070016 43 H 2.137565 7.881430 3.954692 6.553470 4.571054 44 H 2.792003 5.162235 2.694249 3.639104 2.571643 45 H 4.094196 4.606678 3.797308 2.549807 3.052565 46 H 4.261728 7.299519 6.146597 2.623860 3.063630 47 H 4.435729 8.523279 6.748376 3.873245 2.518948 48 H 3.082649 7.767283 5.619032 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325092 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737232 9.999361 7.254159 5.385812 42 H 11.086353 12.184575 13.838443 11.504224 9.449544 43 H 9.710700 11.110920 13.067730 11.483643 9.191318 44 H 5.971078 7.013207 8.966929 8.252843 6.073557 45 H 4.767256 5.424392 7.242452 6.626201 4.571430 46 H 5.816236 6.863620 8.427885 6.311748 3.970355 47 H 5.433835 7.013319 8.901899 7.516242 5.117648 48 H 6.732679 8.112856 9.909474 8.021034 5.636727 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540850 7.162933 6.064427 1.773673 0.000000 46 H 3.524534 6.458486 6.095847 4.759806 4.397127 47 H 4.917694 6.928893 6.018021 4.917784 4.842363 48 H 3.562239 5.191764 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371936625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828027076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2344 1311. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 -0.000003188 -0.000002063 2 9 -0.000000443 -0.000001520 -0.000000921 3 9 0.000002340 0.000003046 0.000001435 4 8 0.000000650 0.000000854 0.000000341 5 7 -0.000002018 0.000000713 0.000001016 6 7 -0.000002392 0.000001449 0.000001454 7 7 -0.000002858 0.000002395 0.000002243 8 7 0.000000440 -0.000000964 -0.000000667 9 7 -0.000000008 0.000001683 0.000001141 10 6 -0.000002868 0.000002343 0.000002331 11 6 -0.000002552 0.000001247 0.000001494 12 6 -0.000001509 -0.000000346 0.000000169 13 6 0.000000253 -0.000000047 -0.000000093 14 6 0.000000790 -0.000001327 -0.000001061 15 6 0.000002481 -0.000001029 -0.000001294 16 6 0.000000421 -0.000001734 -0.000001193 17 6 -0.000000488 -0.000002868 -0.000001774 18 6 0.000000013 -0.000001535 -0.000001145 19 6 -0.000000159 0.000001209 0.000000633 20 6 -0.000000052 -0.000000917 -0.000000546 21 6 -0.000000814 -0.000001303 -0.000000691 22 6 -0.000000728 -0.000000779 -0.000000300 23 6 -0.000000012 0.000000437 0.000000359 24 6 0.000000745 0.000000957 0.000000520 25 6 0.000000742 0.000000188 -0.000000012 26 6 0.000000562 0.000000322 0.000000079 27 6 0.000001316 0.000001525 0.000000691 28 6 0.000001633 0.000001906 0.000000908 29 6 0.000001275 0.000001214 0.000000459 30 6 0.000000578 0.000000028 -0.000000112 31 6 0.000000224 -0.000000392 -0.000000289 32 1 -0.000003136 0.000003162 0.000002850 33 1 -0.000002332 0.000000867 0.000001120 34 1 0.000000550 0.000000483 0.000000202 35 1 0.000000382 -0.000002019 -0.000001435 36 1 -0.000000799 -0.000003513 -0.000002112 37 1 -0.000001475 -0.000002258 -0.000001138 38 1 -0.000001458 -0.000001084 -0.000000381 39 1 0.000001344 0.000001857 0.000000886 40 1 0.000001348 0.000000669 0.000000110 41 1 0.000001581 0.000002096 0.000000998 42 1 0.000001559 0.000001547 0.000000641 43 1 0.000000268 -0.000000576 -0.000000451 44 1 -0.000001899 -0.000001047 -0.000000238 45 1 -0.000001791 -0.000000660 -0.000000030 46 1 0.000002875 -0.000000349 -0.000000916 47 1 0.000002895 -0.000001908 -0.000001983 48 1 0.000002797 -0.000000832 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001452 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 0.000000024 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 87 DE= -1.14D-11 DEPred=-1.83D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00292 0.00330 0.00426 0.00846 Eigenvalues --- 0.00891 0.01060 0.01452 0.01575 0.01650 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02282 0.02298 0.02433 Eigenvalues --- 0.02489 0.02570 0.02990 0.03355 0.04522 Eigenvalues --- 0.04807 0.04838 0.05168 0.05524 0.05551 Eigenvalues --- 0.05644 0.06010 0.06299 0.06665 0.06879 Eigenvalues --- 0.07711 0.08426 0.08473 0.09458 0.12545 Eigenvalues --- 0.15069 0.15724 0.15795 0.15913 0.15997 Eigenvalues --- 0.16002 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16031 0.16056 0.16162 0.16895 0.18486 Eigenvalues --- 0.19417 0.19462 0.20904 0.22053 0.22188 Eigenvalues --- 0.22656 0.22987 0.23407 0.23689 0.23948 Eigenvalues --- 0.24409 0.24679 0.24877 0.25008 0.25038 Eigenvalues --- 0.25102 0.25359 0.25847 0.25953 0.27305 Eigenvalues --- 0.28479 0.29440 0.30236 0.30411 0.30828 Eigenvalues --- 0.31471 0.33311 0.34438 0.34472 0.34540 Eigenvalues --- 0.34669 0.34775 0.34960 0.34987 0.35316 Eigenvalues --- 0.35362 0.35389 0.35425 0.35433 0.35503 Eigenvalues --- 0.35766 0.35933 0.36148 0.36498 0.37038 Eigenvalues --- 0.40532 0.41275 0.42072 0.42297 0.42365 Eigenvalues --- 0.43035 0.43775 0.45380 0.45903 0.46467 Eigenvalues --- 0.46582 0.46930 0.47038 0.47224 0.47420 Eigenvalues --- 0.47868 0.47990 0.49166 0.50918 0.52366 Eigenvalues --- 0.52678 0.53910 0.54338 0.55871 0.59404 Eigenvalues --- 0.64296 0.67581 1.27126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.99970648D-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= 2.60965392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 -0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 -0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 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-0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.824039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980031 6.701042 2 9 0 -2.023374 10.794031 2.825019 3 9 0 2.453624 9.489742 0.045720 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085634 11.151008 5.101073 6 7 0 2.099162 10.864257 5.943963 7 7 0 2.720116 12.465422 4.470020 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815262 4.274209 11.918047 10 6 0 3.051930 11.679428 5.526758 11 6 0 1.474365 12.097746 4.227885 12 6 0 -0.145476 10.401979 5.141274 13 6 0 -0.085827 9.166867 4.199561 14 6 0 -1.387693 8.318532 4.368462 15 6 0 -1.373741 7.096061 3.443591 16 6 0 -1.518342 7.871265 5.796140 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017583 4.745703 11.214969 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089196 6.422515 10.051705 22 6 0 0.858088 5.860008 10.892431 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254317 5.359018 8.967171 25 6 0 1.297619 5.920770 8.135311 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809626 0.732617 29 6 0 0.382597 10.608161 0.125779 30 6 0 -0.760672 10.930800 0.851131 31 6 0 -0.902509 10.449404 2.143535 32 1 0 4.019785 11.711737 6.008377 33 1 0 0.825640 12.483184 3.454275 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951528 4.121469 36 1 0 -2.739459 7.102559 8.976079 37 1 0 -0.985701 6.857038 10.482777 38 1 0 0.698357 5.840174 11.965564 39 1 0 3.167661 4.944100 8.553201 40 1 0 1.457887 5.943495 7.062758 41 1 0 1.969167 8.714693 2.472973 42 1 0 0.530388 10.966640 -0.887198 43 1 0 -1.543317 11.551550 0.427778 44 1 0 -0.972221 11.058494 4.867400 45 1 0 -0.283420 10.075677 6.173362 46 1 0 -0.493032 6.482798 3.647099 47 1 0 -2.268694 6.487759 3.597701 48 1 0 -1.344310 7.409099 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410565 3.869598 5.494342 2.822011 0.000000 6 N 5.903555 5.169918 6.066648 3.049076 1.349048 7 N 7.600622 5.291529 5.338550 4.400522 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620654 13.038711 8.928113 10.060436 10 C 7.186180 5.817391 5.932493 3.982869 2.080086 11 C 6.561682 3.987717 5.025051 3.737045 1.345318 12 C 4.052633 3.007532 5.792424 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900301 2.440975 3.831055 15 C 3.744851 3.805212 5.650130 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297670 9.523104 4.945676 5.866512 18 C 2.542094 6.307700 8.759632 4.032417 5.282371 19 C 8.185282 11.505859 12.148089 7.894878 9.063117 20 C 3.980493 7.581795 9.431818 4.690864 5.974307 21 C 4.701270 8.664652 10.770031 6.003693 6.946052 22 C 6.075833 9.885876 11.548673 6.882482 7.847693 23 C 6.760518 10.151415 11.123770 6.684769 7.900948 24 C 6.290486 9.250084 9.833356 5.536748 7.061139 25 C 4.973159 7.935797 8.917140 4.407166 6.050366 26 C 5.253352 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601751 4.083195 1.345368 4.031754 4.576942 29 C 7.845741 3.620655 2.355084 4.944346 5.053958 30 C 6.922781 2.347202 3.613452 4.795263 4.638894 31 C 5.590269 1.356291 4.072519 3.683150 3.632078 32 H 7.976576 6.891715 6.553122 4.702679 3.121997 33 H 6.739757 3.371362 4.819677 4.225089 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263695 6.242583 3.360547 4.109056 36 H 2.451843 7.209388 10.602738 6.007186 6.785053 37 H 4.427605 8.672828 11.300099 6.506794 7.189669 38 H 6.778052 10.747004 12.589003 7.901569 8.687703 39 H 7.115990 9.694360 9.672122 5.731780 7.401198 40 H 4.910689 7.321565 7.925036 3.572324 5.577183 41 H 6.562664 4.515304 2.593638 2.245983 3.690958 42 H 8.884604 4.509107 2.598153 5.988992 6.016783 43 H 7.363402 2.559503 4.513597 5.765325 5.376941 44 H 4.115168 2.312182 6.119313 3.364116 2.073144 45 H 3.468130 3.841208 6.736671 2.722465 2.044615 46 H 4.222891 4.648064 5.540255 2.598877 5.137938 47 H 3.519444 4.381917 6.627877 3.930628 5.937805 48 H 4.645580 3.478847 4.927511 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058886 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811653 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341834 9.957994 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157888 10.329811 6.703239 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975140 7.989163 2.304894 7.760506 7.295630 18 C 5.184265 7.302431 1.376093 6.856753 6.486262 19 C 8.127958 10.255578 6.472094 1.163149 8.968471 20 C 5.548384 7.778875 2.454813 5.389979 6.765627 21 C 6.433625 8.692766 3.724316 4.831485 7.614261 22 C 7.146335 9.399255 4.867690 3.508779 8.213954 23 C 7.079883 9.276813 5.075494 2.592391 8.043688 24 C 6.282636 8.422726 4.238720 3.510132 7.240181 25 C 5.466492 7.634810 2.858025 4.833092 6.560815 26 C 3.970479 4.236542 4.396730 11.259697 4.553495 27 C 4.302739 4.256871 5.161150 11.412798 4.605523 28 C 5.370641 4.787570 6.516201 12.722895 5.422550 29 C 6.071528 5.271228 7.188680 13.818818 6.119112 30 C 5.841234 5.250458 6.664542 13.701314 6.079298 31 C 4.860595 4.753975 5.332191 12.487253 5.347593 32 H 2.100277 2.150284 6.310788 9.501729 1.081547 33 H 3.231305 2.149673 6.098001 12.163903 3.146042 34 H 3.220332 4.959846 1.883494 8.088090 4.327512 35 H 5.083678 6.091978 3.317924 10.926096 6.120786 36 H 6.837861 8.880981 3.348658 7.721341 8.147744 37 H 6.795220 9.018886 4.065622 5.637397 8.007499 38 H 7.966388 10.206106 5.828414 3.488495 9.005244 39 H 6.557292 8.569886 4.881159 3.491465 7.384944 40 H 5.086928 7.130992 2.510436 5.649562 6.148268 41 H 4.084764 4.315100 4.907273 10.598839 4.391769 42 H 7.009729 5.978381 8.265160 14.817332 6.928569 43 H 6.645925 5.945733 7.426262 14.618493 6.865293 44 H 3.260385 3.971235 4.055448 10.893032 4.124816 45 H 2.520155 4.199225 2.741640 9.135514 3.756951 46 H 5.585001 6.840564 2.961154 9.583727 6.565428 47 H 6.613384 7.834642 3.474056 10.542413 7.680086 48 H 6.031490 6.810633 4.159030 11.274096 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158663 4.731517 4.782193 3.914760 4.692835 18 C 6.609503 4.329699 4.227930 3.662465 4.346791 19 C 10.259307 8.881901 8.854027 8.890795 9.230505 20 C 7.305626 5.296643 5.227193 4.916819 5.465516 21 C 8.280691 6.320730 6.463673 6.130272 6.765419 22 C 9.149062 7.396786 7.524679 7.324619 7.873633 23 C 9.148674 7.595586 7.557667 7.515908 7.905025 24 C 8.275241 6.769634 6.534990 6.570471 6.833013 25 C 7.311240 5.579248 5.285943 5.210501 5.525370 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690365 3.804121 4.784724 4.699755 29 C 4.498677 5.047432 4.346545 5.135824 5.140764 30 C 4.214217 4.366171 3.844328 4.425914 4.669254 31 C 3.565260 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804051 5.818805 34 H 4.338182 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077966 5.685125 5.841083 4.953382 5.698565 37 H 8.522946 6.465619 6.754546 6.299398 7.053924 38 H 9.981536 8.251851 8.484847 8.258924 8.859732 39 H 8.529376 7.239237 6.882669 7.046282 7.166825 40 H 6.775808 5.112822 4.579419 4.582288 4.737605 41 H 3.843122 3.799800 2.721869 3.875349 3.838894 42 H 5.323023 6.092463 5.430840 6.189787 6.112514 43 H 4.883191 5.049012 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850563 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519829 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513045 6.827972 6.574228 11.410094 7.713691 32 H 6.742783 7.899973 7.000938 8.754350 7.067400 33 H 5.678765 7.567951 7.152584 11.175938 7.999192 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832882 10.571234 43 H 6.508796 8.762135 8.637902 13.545658 9.826045 44 H 3.364407 5.084679 4.956136 9.801097 6.064947 45 H 2.554752 3.868040 3.482118 8.045063 4.412430 46 H 2.756353 4.800019 4.171415 8.521418 5.053215 47 H 2.703748 4.533895 4.422268 9.434101 5.598107 48 H 3.435149 5.727507 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970261 9.002741 8.953858 7.854225 6.653589 27 C 8.631971 9.526703 9.276599 8.065690 6.996282 28 C 10.018286 10.911252 10.636136 9.404693 8.362120 29 C 10.782682 11.776750 11.628586 10.451175 9.325315 30 C 10.267720 11.364903 11.380585 10.295874 9.077237 31 C 8.911592 10.035210 10.113273 9.079625 7.826268 32 H 7.823561 8.251851 7.974942 7.226921 6.743095 33 H 9.005261 9.959602 10.014574 9.120685 8.074660 34 H 5.036440 5.925839 5.772512 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577512 7.315496 6.349728 42 H 11.861389 12.843081 12.665591 11.468476 10.366056 43 H 11.001884 12.151928 12.250624 11.211187 9.959049 44 H 7.010639 8.165494 8.485956 7.726752 6.498279 45 H 5.331497 6.429969 6.739188 6.040890 4.859236 46 H 6.417608 7.396501 7.258852 6.092124 4.864807 47 H 6.812389 7.961402 8.093387 7.110759 5.799135 48 H 7.819728 8.912245 8.891413 7.766876 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075296 33 H 3.018903 3.481517 3.849922 3.845892 3.420912 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060575 4.100382 36 H 7.271948 8.291979 9.588567 10.018198 9.197054 37 H 8.273261 9.076833 10.449941 11.100026 10.460152 38 H 9.978316 10.545626 11.931045 12.767690 12.311533 39 H 8.080989 8.106291 9.389791 10.528990 10.516381 40 H 5.844080 6.074350 7.418296 8.428348 8.269192 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466089 5.684564 6.107404 5.411576 46 H 3.330380 3.686409 4.788433 5.494092 5.260589 47 H 4.010216 4.749821 5.681559 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286394 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954913 4.911317 0.000000 35 H 2.820580 7.100367 4.726620 3.485011 0.000000 36 H 7.826839 8.702824 8.494196 5.181382 5.218364 37 H 9.080472 8.285122 9.183371 5.565420 6.814444 38 H 10.967225 8.999734 10.797584 6.948140 8.936906 39 H 9.378618 7.280327 9.397973 4.963873 8.061432 40 H 7.076259 6.399036 7.495894 2.707362 5.603929 41 H 3.371094 5.068174 4.058588 3.174318 4.530463 42 H 3.392060 7.764020 4.608196 6.933762 6.070017 43 H 2.137565 7.881424 3.954691 6.553470 4.571055 44 H 2.792004 5.162236 2.694247 3.639104 2.571644 45 H 4.094197 4.606679 3.797307 2.549806 3.052568 46 H 4.261730 7.299518 6.146602 2.623858 3.063630 47 H 4.435728 8.523278 6.748377 3.873245 2.518947 48 H 3.082649 7.767278 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325099 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962364 2.478616 0.000000 41 H 8.189049 8.737224 9.999355 7.254167 5.385822 42 H 11.086354 12.184567 13.838437 11.504231 9.449553 43 H 9.710702 11.110913 13.067724 11.483650 9.191326 44 H 5.971080 7.013193 8.966919 8.252852 6.073569 45 H 4.767260 5.424379 7.242442 6.626211 4.571444 46 H 5.816232 6.863619 8.427884 6.311743 3.970348 47 H 5.433834 7.013324 8.901904 7.516237 5.117642 48 H 6.732679 8.112855 9.909473 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503276 0.000000 45 H 4.540849 7.162933 6.064428 1.773673 0.000000 46 H 3.524536 6.458489 6.095849 4.759806 4.397127 47 H 4.917694 6.928892 6.018019 4.917783 4.842365 48 H 3.562237 5.191764 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371018977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827109398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000009 0.000001 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000003232 -0.000002077 2 9 -0.000000486 -0.000001524 -0.000000865 3 9 0.000002299 0.000003063 0.000001475 4 8 0.000000667 0.000000819 0.000000433 5 7 -0.000002133 0.000000678 0.000000988 6 7 -0.000002362 0.000001478 0.000001557 7 7 -0.000002933 0.000002282 0.000002250 8 7 0.000000448 -0.000000990 -0.000000788 9 7 -0.000000026 0.000001690 0.000001121 10 6 -0.000002830 0.000002428 0.000002263 11 6 -0.000002405 0.000001379 0.000001467 12 6 -0.000001451 -0.000000357 0.000000137 13 6 0.000000166 -0.000000134 -0.000000101 14 6 0.000000815 -0.000001257 -0.000001068 15 6 0.000002456 -0.000001115 -0.000001316 16 6 0.000000363 -0.000001714 -0.000001261 17 6 -0.000000440 -0.000002811 -0.000001738 18 6 -0.000000046 -0.000001583 -0.000001024 19 6 0.000000039 0.000001094 0.000000825 20 6 -0.000000053 -0.000000889 -0.000000580 21 6 -0.000000845 -0.000001365 -0.000000707 22 6 -0.000000885 -0.000000683 -0.000000249 23 6 -0.000000032 0.000000450 0.000000293 24 6 0.000000753 0.000000940 0.000000394 25 6 0.000000722 0.000000286 -0.000000011 26 6 0.000000572 0.000000360 0.000000079 27 6 0.000001295 0.000001515 0.000000676 28 6 0.000001676 0.000001909 0.000000834 29 6 0.000001266 0.000001200 0.000000501 30 6 0.000000571 0.000000024 -0.000000136 31 6 0.000000272 -0.000000384 -0.000000321 32 1 -0.000003162 0.000003146 0.000002855 33 1 -0.000002342 0.000000863 0.000001145 34 1 0.000000599 0.000000504 0.000000174 35 1 0.000000407 -0.000002001 -0.000001418 36 1 -0.000000802 -0.000003482 -0.000002112 37 1 -0.000001472 -0.000002255 -0.000001143 38 1 -0.000001437 -0.000001089 -0.000000358 39 1 0.000001367 0.000001839 0.000000890 40 1 0.000001344 0.000000651 0.000000096 41 1 0.000001591 0.000002096 0.000001005 42 1 0.000001567 0.000001548 0.000000643 43 1 0.000000273 -0.000000578 -0.000000445 44 1 -0.000001901 -0.000001027 -0.000000241 45 1 -0.000001817 -0.000000706 -0.000000021 46 1 0.000002867 -0.000000341 -0.000000934 47 1 0.000002898 -0.000001902 -0.000001970 48 1 0.000002791 -0.000000822 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003482 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000015 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 88 DE= -3.09D-11 DEPred=-1.82D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00301 0.00334 0.00432 0.00846 Eigenvalues --- 0.00890 0.01060 0.01445 0.01578 0.01650 Eigenvalues --- 0.01808 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02282 0.02298 0.02433 Eigenvalues --- 0.02489 0.02568 0.02989 0.03355 0.04521 Eigenvalues --- 0.04808 0.04840 0.05168 0.05525 0.05553 Eigenvalues --- 0.05644 0.06011 0.06316 0.06667 0.06876 Eigenvalues --- 0.07677 0.08429 0.08472 0.09457 0.12541 Eigenvalues --- 0.15068 0.15719 0.15775 0.15908 0.15997 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16030 0.16054 0.16161 0.16868 0.18489 Eigenvalues --- 0.19425 0.19458 0.20942 0.22053 0.22181 Eigenvalues --- 0.22668 0.22987 0.23406 0.23689 0.23938 Eigenvalues --- 0.24399 0.24680 0.24882 0.25004 0.25038 Eigenvalues --- 0.25100 0.25359 0.25846 0.25955 0.27278 Eigenvalues --- 0.28443 0.29444 0.30240 0.30412 0.30824 Eigenvalues --- 0.31452 0.33306 0.34438 0.34474 0.34539 Eigenvalues --- 0.34670 0.34775 0.34962 0.34988 0.35315 Eigenvalues --- 0.35362 0.35389 0.35426 0.35432 0.35504 Eigenvalues --- 0.35768 0.35934 0.36150 0.36500 0.37045 Eigenvalues --- 0.40547 0.41285 0.42076 0.42307 0.42363 Eigenvalues --- 0.43019 0.43799 0.45380 0.45863 0.46442 Eigenvalues --- 0.46547 0.46931 0.47041 0.47222 0.47417 Eigenvalues --- 0.47867 0.47982 0.49162 0.50908 0.52324 Eigenvalues --- 0.52683 0.53898 0.54332 0.55859 0.59400 Eigenvalues --- 0.64288 0.67567 1.27138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.60207890D-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= 2.58819818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.442813D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701043 2 9 0 -2.023375 10.794028 2.825018 3 9 0 2.453627 9.489745 0.045722 4 8 0 1.048728 8.394753 4.496551 5 7 0 1.085632 11.151009 5.101072 6 7 0 2.099161 10.864259 5.943962 7 7 0 2.720112 12.465427 4.470021 8 7 0 -0.528353 7.361665 6.474602 9 7 0 3.815260 4.274203 11.918045 10 6 0 3.051928 11.679432 5.526757 11 6 0 1.474361 12.097749 4.227887 12 6 0 -0.145477 10.401978 5.141274 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387693 8.318531 4.368461 15 6 0 -1.373740 7.096059 3.443591 16 6 0 -1.518341 7.871265 5.796140 17 6 0 -2.201463 7.295585 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017582 4.745699 11.214968 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089193 6.422520 10.051706 22 6 0 0.858090 5.860012 10.892431 23 6 0 2.036349 5.324095 10.351618 24 6 0 2.254313 5.359010 8.967170 25 6 0 1.297616 5.920764 8.135310 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930799 0.851131 31 6 0 -0.902509 10.449402 2.143535 32 1 0 4.019783 11.711741 6.008375 33 1 0 0.825634 12.483188 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951525 4.121467 36 1 0 -2.739456 7.102567 8.976081 37 1 0 -0.985695 6.857048 10.482778 38 1 0 0.698362 5.840181 11.965564 39 1 0 3.167655 4.944088 8.553199 40 1 0 1.457882 5.943485 7.062757 41 1 0 1.969170 8.714695 2.472974 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543317 11.551548 0.427777 44 1 0 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6.297667 9.523105 4.945675 5.866509 18 C 2.542094 6.307698 8.759632 4.032416 5.282370 19 C 8.185282 11.505859 12.148090 7.894878 9.063120 20 C 3.980492 7.581794 9.431819 4.690864 5.974307 21 C 4.701271 8.664650 10.770029 6.003691 6.946049 22 C 6.075833 9.885874 11.548671 6.882480 7.847691 23 C 6.760518 10.151415 11.123770 6.684769 7.900950 24 C 6.290486 9.250085 9.833358 5.536750 7.061145 25 C 4.973159 7.935798 8.917142 4.407168 6.050371 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053957 30 C 6.922779 2.347202 3.613452 4.795263 4.638893 31 C 5.590267 1.356291 4.072519 3.683150 3.632077 32 H 7.976573 6.891714 6.553118 4.702679 3.121997 33 H 6.739752 3.371362 4.819680 4.225092 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451843 7.209385 10.602738 6.007185 6.785048 37 H 4.427605 8.672824 11.300096 6.506790 7.189663 38 H 6.778052 10.747001 12.589000 7.901566 8.687699 39 H 7.115989 9.694362 9.672126 5.731783 7.401207 40 H 4.910689 7.321567 7.925039 3.572328 5.577192 41 H 6.562664 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509107 2.598153 5.988993 6.016781 43 H 7.363400 2.559503 4.513597 5.765325 5.376940 44 H 4.115163 2.312181 6.119312 3.364116 2.073144 45 H 3.468124 3.841208 6.736670 2.722466 2.044615 46 H 4.222893 4.648064 5.540259 2.598877 5.137939 47 H 3.519448 4.381916 6.627879 3.930628 5.937805 48 H 4.645582 3.478847 4.927513 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373324 0.000000 9 N 9.058890 11.125132 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811659 0.000000 11 C 2.203812 1.321254 5.611514 11.217229 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157887 10.329809 6.703240 16 C 4.697466 6.389789 1.303871 8.880534 5.955003 17 C 5.975136 7.989159 2.304894 7.760506 7.295627 18 C 5.184265 7.302430 1.376093 6.856753 6.486262 19 C 8.127962 10.255584 6.472094 1.163149 8.968477 20 C 5.548385 7.778876 2.454813 5.389979 6.765628 21 C 6.433622 8.692763 3.724316 4.831485 7.614258 22 C 7.146334 9.399254 4.867690 3.508779 8.213953 23 C 7.079886 9.276817 5.075494 2.592391 8.043693 24 C 6.282644 8.422735 4.238721 3.510132 7.240190 25 C 5.466499 7.634818 2.858025 4.833092 6.560824 26 C 3.970477 4.236543 4.396730 11.259697 4.553494 27 C 4.302737 4.256871 5.161151 11.412798 4.605522 28 C 5.370638 4.787570 6.516201 12.722895 5.422547 29 C 6.071525 5.271227 7.188680 13.818818 6.119109 30 C 5.841233 5.250457 6.664542 13.701314 6.079297 31 C 4.860594 4.753974 5.332191 12.487253 5.347592 32 H 2.100277 2.150284 6.310790 9.501737 1.081547 33 H 3.231305 2.149673 6.098003 12.163908 3.146042 34 H 3.220333 4.959849 1.883494 8.088090 4.327514 35 H 5.083679 6.091979 3.317924 10.926097 6.120786 36 H 6.837857 8.880976 3.348658 7.721341 8.147740 37 H 6.795213 9.018878 4.065621 5.637397 8.007492 38 H 7.966385 10.206102 5.828414 3.488495 9.005241 39 H 6.557303 8.569900 4.881160 3.491465 7.384958 40 H 5.086939 7.131004 2.510436 5.649563 6.148281 41 H 4.084761 4.315101 4.907273 10.598839 4.391767 42 H 7.009726 5.978379 8.265160 14.817332 6.928566 43 H 6.645924 5.945732 7.426261 14.618493 6.865291 44 H 3.260385 3.971234 4.055448 10.893034 4.124816 45 H 2.520156 4.199225 2.741641 9.135517 3.756952 46 H 5.585002 6.840567 2.961152 9.583724 6.565429 47 H 6.613384 7.834643 3.474055 10.542412 7.680087 48 H 6.031490 6.810634 4.159029 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952645 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609502 4.329698 4.227930 3.662465 4.346791 19 C 10.259312 8.881903 8.854027 8.890794 9.230503 20 C 7.305626 5.296643 5.227193 4.916818 5.465515 21 C 8.280688 6.320727 6.463671 6.130271 6.765419 22 C 9.149060 7.396784 7.524678 7.324619 7.873633 23 C 9.148678 7.595587 7.557667 7.515908 7.905023 24 C 8.275248 6.769638 6.534992 6.570471 6.833010 25 C 7.311247 5.579251 5.285945 5.210501 5.525367 26 C 3.187476 2.502561 1.520227 2.534744 3.002295 27 C 3.547434 3.557401 2.528983 3.631942 3.689081 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214217 4.366170 3.844328 4.425914 4.669254 31 C 3.565260 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804052 5.818808 34 H 4.338185 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077961 5.685120 5.841081 4.953382 5.698567 37 H 8.522939 6.465614 6.754542 6.299397 7.053925 38 H 9.981532 8.251848 8.484845 8.258923 8.859732 39 H 8.529387 7.239243 6.882672 7.046282 7.166822 40 H 6.775819 5.112828 4.579423 4.582288 4.737601 41 H 3.843124 3.799799 2.721869 3.875350 3.838896 42 H 5.323022 6.092462 5.430839 6.189788 6.112516 43 H 4.883190 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977929 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742783 7.899970 7.000939 8.754356 7.067402 33 H 5.678765 7.567946 7.152583 11.175942 7.999192 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364406 5.084675 4.956135 9.801099 6.064947 45 H 2.554751 3.868036 3.482116 8.045065 4.412431 46 H 2.756352 4.800020 4.171414 8.521415 5.053214 47 H 2.703749 4.533898 4.422269 9.434099 5.598107 48 H 3.435149 5.727509 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953858 7.854226 6.653591 27 C 8.631969 9.526702 9.276599 8.065692 6.996284 28 C 10.018285 10.911250 10.636136 9.404695 8.362122 29 C 10.782681 11.776749 11.628586 10.451177 9.325317 30 C 10.267718 11.364901 11.380585 10.295875 9.077239 31 C 8.911590 10.035208 10.113273 9.079626 7.826269 32 H 7.823558 8.251850 7.974948 7.226931 6.743104 33 H 9.005257 9.959600 10.014576 9.120691 8.074666 34 H 5.036438 5.925837 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959407 8.577512 7.315497 6.349731 42 H 11.861387 12.843079 12.665591 11.468478 10.366057 43 H 11.001882 12.151926 12.250624 11.211188 9.959050 44 H 7.010637 8.165492 8.485958 7.726756 6.498282 45 H 5.331494 6.429968 6.739190 6.040894 4.859240 46 H 6.417607 7.396499 7.258849 6.092120 4.864804 47 H 6.812390 7.961403 8.093386 7.110756 5.799133 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430773 6.214703 7.003709 7.075294 33 H 3.018906 3.481521 3.849925 3.845895 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273258 9.076830 10.449938 11.100023 10.460149 38 H 9.978314 10.545624 11.931043 12.767688 12.311531 39 H 8.080992 8.106294 9.389794 10.528992 10.516383 40 H 5.844083 6.074354 7.418299 8.428351 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788436 5.494095 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954914 4.911320 0.000000 35 H 2.820579 7.100367 4.726620 3.485011 0.000000 36 H 7.826837 8.702820 8.494190 5.181381 5.218364 37 H 9.080468 8.285115 9.183364 5.565417 6.814444 38 H 10.967223 8.999731 10.797580 6.948138 8.936906 39 H 9.378621 7.280342 9.397983 4.963876 8.061432 40 H 7.076262 6.399049 7.495903 2.707366 5.603929 41 H 3.371094 5.068171 4.058591 3.174318 4.530463 42 H 3.392060 7.764017 4.608198 6.933762 6.070016 43 H 2.137565 7.881422 3.954692 6.553470 4.571054 44 H 2.792003 5.162236 2.694245 3.639104 2.571643 45 H 4.094197 4.606680 3.797306 2.549807 3.052568 46 H 4.261731 7.299519 6.146606 2.623857 3.063630 47 H 4.435728 8.523279 6.748378 3.873245 2.518946 48 H 3.082649 7.767277 5.619037 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737221 9.999352 7.254170 5.385826 42 H 11.086353 12.184564 13.838435 11.504234 9.449556 43 H 9.710699 11.110910 13.067722 11.483652 9.191328 44 H 5.971075 7.013188 8.966916 8.252858 6.073574 45 H 4.767255 5.424373 7.242439 6.626217 4.571451 46 H 5.816234 6.863619 8.427883 6.311738 3.970343 47 H 5.433838 7.013327 8.901905 7.516233 5.117637 48 H 6.732681 8.112855 9.909472 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458492 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917783 4.842365 48 H 3.562238 5.191765 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371262219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827352628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2258 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2047 713. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000003220 -0.000002073 2 9 -0.000000470 -0.000001516 -0.000000899 3 9 0.000002315 0.000003050 0.000001460 4 8 0.000000688 0.000000840 0.000000383 5 7 -0.000002124 0.000000809 0.000000990 6 7 -0.000002317 0.000001380 0.000001572 7 7 -0.000002991 0.000002315 0.000002213 8 7 0.000000452 -0.000001007 -0.000000681 9 7 -0.000000035 0.000001697 0.000001117 10 6 -0.000002867 0.000002419 0.000002308 11 6 -0.000002406 0.000001291 0.000001403 12 6 -0.000001500 -0.000000341 0.000000137 13 6 0.000000162 -0.000000116 -0.000000096 14 6 0.000000848 -0.000001273 -0.000001068 15 6 0.000002449 -0.000001092 -0.000001327 16 6 0.000000367 -0.000001711 -0.000001228 17 6 -0.000000366 -0.000002850 -0.000001769 18 6 -0.000000031 -0.000001581 -0.000001016 19 6 0.000000164 0.000001020 0.000000927 20 6 -0.000000065 -0.000000879 -0.000000612 21 6 -0.000000835 -0.000001370 -0.000000772 22 6 -0.000000987 -0.000000639 -0.000000210 23 6 -0.000000105 0.000000492 0.000000240 24 6 0.000000760 0.000000958 0.000000271 25 6 0.000000666 0.000000315 0.000000018 26 6 0.000000604 0.000000337 0.000000078 27 6 0.000001304 0.000001504 0.000000687 28 6 0.000001646 0.000001924 0.000000848 29 6 0.000001285 0.000001193 0.000000487 30 6 0.000000571 0.000000030 -0.000000121 31 6 0.000000231 -0.000000372 -0.000000322 32 1 -0.000003145 0.000003145 0.000002862 33 1 -0.000002320 0.000000858 0.000001168 34 1 0.000000558 0.000000503 0.000000172 35 1 0.000000409 -0.000001997 -0.000001423 36 1 -0.000000812 -0.000003486 -0.000002129 37 1 -0.000001458 -0.000002268 -0.000001129 38 1 -0.000001423 -0.000001096 -0.000000340 39 1 0.000001391 0.000001827 0.000000900 40 1 0.000001359 0.000000640 0.000000118 41 1 0.000001584 0.000002094 0.000001003 42 1 0.000001563 0.000001547 0.000000644 43 1 0.000000272 -0.000000577 -0.000000446 44 1 -0.000001896 -0.000001036 -0.000000208 45 1 -0.000001790 -0.000000703 -0.000000022 46 1 0.000002881 -0.000000339 -0.000000923 47 1 0.000002900 -0.000001900 -0.000001965 48 1 0.000002790 -0.000000821 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001452 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 0.000000026 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 89 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00302 0.00334 0.00426 0.00846 Eigenvalues --- 0.00891 0.01064 0.01447 0.01578 0.01650 Eigenvalues --- 0.01808 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02283 0.02298 0.02432 Eigenvalues --- 0.02489 0.02568 0.02990 0.03356 0.04523 Eigenvalues --- 0.04804 0.04839 0.05169 0.05525 0.05552 Eigenvalues --- 0.05644 0.06013 0.06303 0.06667 0.06873 Eigenvalues --- 0.07689 0.08428 0.08476 0.09456 0.12541 Eigenvalues --- 0.15055 0.15701 0.15781 0.15909 0.15997 Eigenvalues --- 0.16002 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16030 0.16055 0.16163 0.16875 0.18492 Eigenvalues --- 0.19437 0.19456 0.20909 0.22053 0.22171 Eigenvalues --- 0.22649 0.22987 0.23408 0.23690 0.23940 Eigenvalues --- 0.24405 0.24680 0.24879 0.25004 0.25039 Eigenvalues --- 0.25101 0.25356 0.25846 0.25947 0.27327 Eigenvalues --- 0.28464 0.29439 0.30247 0.30412 0.30827 Eigenvalues --- 0.31454 0.33308 0.34438 0.34473 0.34540 Eigenvalues --- 0.34673 0.34774 0.34962 0.34988 0.35314 Eigenvalues --- 0.35362 0.35388 0.35424 0.35432 0.35504 Eigenvalues --- 0.35769 0.35934 0.36146 0.36504 0.37047 Eigenvalues --- 0.40559 0.41360 0.42073 0.42304 0.42406 Eigenvalues --- 0.43044 0.43823 0.45381 0.45875 0.46446 Eigenvalues --- 0.46511 0.46921 0.47038 0.47224 0.47417 Eigenvalues --- 0.47869 0.47992 0.49157 0.50921 0.52358 Eigenvalues --- 0.52680 0.53924 0.54334 0.55863 0.59407 Eigenvalues --- 0.64262 0.67557 1.27162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.25347425D-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= 2.60116090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.400052D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980029 6.701041 2 9 0 -2.023374 10.794032 2.825020 3 9 0 2.453623 9.489742 0.045719 4 8 0 1.048727 8.394752 4.496550 5 7 0 1.085635 11.151007 5.101072 6 7 0 2.099164 10.864256 5.943962 7 7 0 2.720116 12.465422 4.470019 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815262 4.274211 11.918048 10 6 0 3.051931 11.679428 5.526756 11 6 0 1.474365 12.097745 4.227885 12 6 0 -0.145475 10.401978 5.141275 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387693 8.318532 4.368461 15 6 0 -1.373742 7.096061 3.443590 16 6 0 -1.518342 7.871265 5.796140 17 6 0 -2.201465 7.295578 8.058541 18 6 0 -0.887477 7.036878 7.762692 19 6 0 3.017584 4.745705 11.214970 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089197 6.422516 10.051705 22 6 0 0.858087 5.860010 10.892431 23 6 0 2.036350 5.324098 10.351619 24 6 0 2.254317 5.359018 8.967172 25 6 0 1.297619 5.920770 8.135311 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809627 0.732616 29 6 0 0.382597 10.608162 0.125779 30 6 0 -0.760672 10.930802 0.851132 31 6 0 -0.902509 10.449405 2.143536 32 1 0 4.019786 11.711736 6.008375 33 1 0 0.825639 12.483184 3.454276 34 1 0 0.860966 7.951813 5.348072 35 1 0 -2.244081 8.951528 4.121469 36 1 0 -2.739459 7.102556 8.976077 37 1 0 -0.985701 6.857039 10.482777 38 1 0 0.698357 5.840176 11.965564 39 1 0 3.167661 4.944100 8.553202 40 1 0 1.457887 5.943494 7.062758 41 1 0 1.969167 8.714693 2.472972 42 1 0 0.530388 10.966642 -0.887197 43 1 0 -1.543316 11.551552 0.427779 44 1 0 -0.972220 11.058493 4.867401 45 1 0 -0.283419 10.075675 6.173363 46 1 0 -0.493032 6.482797 3.647099 47 1 0 -2.268694 6.487760 3.597699 48 1 0 -1.344310 7.409099 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410567 3.869597 5.494342 2.822012 0.000000 6 N 5.903557 5.169917 6.066647 3.049077 1.349048 7 N 7.600624 5.291527 5.338550 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341733 9 N 9.345732 12.620654 13.038713 8.928113 10.060435 10 C 7.186182 5.817390 5.932492 3.982869 2.080086 11 C 6.561683 3.987716 5.025052 3.737045 1.345318 12 C 4.052634 3.007531 5.792424 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805213 5.650129 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924520 4.245059 17 C 1.715362 6.297669 9.523105 4.945676 5.866514 18 C 2.542094 6.307699 8.759633 4.032417 5.282371 19 C 8.185283 11.505858 12.148091 7.894878 9.063116 20 C 3.980492 7.581794 9.431819 4.690865 5.974307 21 C 4.701270 8.664651 10.770031 6.003693 6.946051 22 C 6.075833 9.885874 11.548674 6.882482 7.847692 23 C 6.760518 10.151415 11.123771 6.684769 7.900947 24 C 6.290486 9.250083 9.833358 5.536748 7.061139 25 C 4.973159 7.935797 8.917141 4.407166 6.050365 26 C 5.253352 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601751 4.083195 1.345368 4.031754 4.576942 29 C 7.845740 3.620655 2.355084 4.944346 5.053957 30 C 6.922781 2.347202 3.613452 4.795263 4.638893 31 C 5.590269 1.356291 4.072519 3.683150 3.632077 32 H 7.976579 6.891713 6.553121 4.702679 3.121996 33 H 6.739758 3.371360 4.819677 4.225090 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263694 6.242582 3.360546 4.109056 36 H 2.451843 7.209388 10.602739 6.007187 6.785054 37 H 4.427605 8.672826 11.300099 6.506793 7.189668 38 H 6.778052 10.747002 12.589003 7.901568 8.687701 39 H 7.115990 9.694360 9.672124 5.731780 7.401198 40 H 4.910689 7.321566 7.925037 3.572325 5.577184 41 H 6.562664 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509107 2.598153 5.988992 6.016782 43 H 7.363402 2.559503 4.513597 5.765325 5.376940 44 H 4.115168 2.312181 6.119313 3.364116 2.073144 45 H 3.468132 3.841208 6.736671 2.722465 2.044615 46 H 4.222890 4.648065 5.540256 2.598877 5.137939 47 H 3.519443 4.381917 6.627876 3.930628 5.937805 48 H 4.645579 3.478847 4.927511 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058885 11.125126 7.617774 0.000000 10 C 1.321489 1.358154 5.688578 9.811653 0.000000 11 C 2.203812 1.321254 5.611512 11.217223 2.085850 12 C 2.428252 3.594440 3.341834 9.957993 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595768 5.837903 2.467770 10.021155 5.687489 15 C 5.701949 6.829588 3.157889 10.329813 6.703239 16 C 4.697467 6.389789 1.303871 8.880535 5.955004 17 C 5.975142 7.989164 2.304894 7.760507 7.295632 18 C 5.184267 7.302432 1.376093 6.856754 6.486263 19 C 8.127957 10.255578 6.472095 1.163149 8.968471 20 C 5.548384 7.778875 2.454813 5.389980 6.765627 21 C 6.433625 8.692765 3.724316 4.831485 7.614261 22 C 7.146335 9.399255 4.867690 3.508779 8.213954 23 C 7.079882 9.276813 5.075494 2.592392 8.043688 24 C 6.282636 8.422727 4.238720 3.510133 7.240182 25 C 5.466493 7.634811 2.858025 4.833093 6.560816 26 C 3.970478 4.236541 4.396730 11.259697 4.553494 27 C 4.302739 4.256871 5.161151 11.412799 4.605523 28 C 5.370640 4.787569 6.516201 12.722896 5.422549 29 C 6.071527 5.271226 7.188680 13.818819 6.119110 30 C 5.841233 5.250456 6.664542 13.701314 6.079297 31 C 4.860594 4.753973 5.332191 12.487253 5.347591 32 H 2.100277 2.150284 6.310789 9.501729 1.081547 33 H 3.231305 2.149673 6.098001 12.163903 3.146042 34 H 3.220332 4.959846 1.883494 8.088091 4.327513 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837864 8.880983 3.348658 7.721341 8.147747 37 H 6.795220 9.018885 4.065621 5.637398 8.007499 38 H 7.966387 10.206105 5.828414 3.488496 9.005244 39 H 6.557291 8.569887 4.881160 3.491465 7.384945 40 H 5.086929 7.130993 2.510436 5.649563 6.148270 41 H 4.084764 4.315100 4.907273 10.598840 4.391769 42 H 7.009727 5.978379 8.265160 14.817333 6.928567 43 H 6.645924 5.945731 7.426261 14.618493 6.865291 44 H 3.260385 3.971235 4.055446 10.893030 4.124816 45 H 2.520155 4.199225 2.741639 9.135512 3.756951 46 H 5.585002 6.840564 2.961154 9.583729 6.565428 47 H 6.613384 7.834642 3.474057 10.542416 7.680087 48 H 6.031490 6.810633 4.159030 11.274098 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158664 4.731518 4.782194 3.914760 4.692835 18 C 6.609503 4.329698 4.227930 3.662466 4.346791 19 C 10.259307 8.881899 8.854027 8.890795 9.230507 20 C 7.305626 5.296642 5.227193 4.916819 5.465517 21 C 8.280690 6.320729 6.463673 6.130272 6.765419 22 C 9.149061 7.396784 7.524679 7.324619 7.873634 23 C 9.148674 7.595584 7.557666 7.515908 7.905026 24 C 8.275241 6.769633 6.534990 6.570471 6.833013 25 C 7.311241 5.579247 5.285943 5.210501 5.525370 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690365 3.804121 4.784723 4.699755 29 C 4.498676 5.047432 4.346545 5.135824 5.140764 30 C 4.214215 4.366171 3.844328 4.425914 4.669254 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804051 5.818805 34 H 4.338183 2.656876 1.921418 2.480038 3.058314 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077967 5.685125 5.841083 4.953382 5.698565 37 H 8.522945 6.465617 6.754545 6.299397 7.053924 38 H 9.981535 8.251849 8.484847 8.258924 8.859733 39 H 8.529376 7.239237 6.882669 7.046282 7.166827 40 H 6.775809 5.112822 4.579420 4.582289 4.737606 41 H 3.843123 3.799800 2.721869 3.875349 3.838894 42 H 5.323021 6.092463 5.430840 6.189787 6.112514 43 H 4.883189 5.049012 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193161 2.815838 4.229578 45 H 3.311111 1.091196 2.181942 2.750390 4.185519 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717118 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429243 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519830 10.428450 7.313933 28 C 6.130063 8.517351 7.879109 11.761414 8.698706 29 C 6.577018 8.976598 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827972 6.574228 11.410094 7.713690 32 H 6.742784 7.899976 7.000940 8.754350 7.067401 33 H 5.678765 7.567951 7.152584 11.175938 7.999192 34 H 2.422469 4.141953 3.118421 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594368 2.152491 41 H 4.890555 7.113835 6.241523 9.657876 6.846730 42 H 7.644975 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364406 5.084678 4.956135 9.801095 6.064946 45 H 2.554752 3.868041 3.482117 8.045061 4.412429 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703748 4.533894 4.422268 9.434103 5.598109 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953858 7.854225 6.653589 27 C 8.631971 9.526704 9.276599 8.065691 6.996283 28 C 10.018286 10.911252 10.636136 9.404694 8.362121 29 C 10.782682 11.776750 11.628587 10.451176 9.325316 30 C 10.267719 11.364902 11.380584 10.295874 9.077238 31 C 8.911591 10.035209 10.113273 9.079625 7.826268 32 H 7.823562 8.251851 7.974943 7.226922 6.743096 33 H 9.005259 9.959601 10.014573 9.120685 8.074660 34 H 5.036439 5.925839 5.772512 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959409 8.577512 7.315497 6.349729 42 H 11.861389 12.843081 12.665591 11.468477 10.366056 43 H 11.001883 12.151927 12.250624 11.211187 9.959049 44 H 7.010637 8.165491 8.485955 7.726751 6.498277 45 H 5.331495 6.429967 6.739186 6.040888 4.859234 46 H 6.417609 7.396502 7.258853 6.092125 4.864808 47 H 6.812390 7.961404 8.093389 7.110761 5.799137 48 H 7.819729 8.912246 8.891414 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430775 6.214705 7.003710 7.075295 33 H 3.018903 3.481518 3.849922 3.845892 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271949 8.291980 9.588567 10.018198 9.197054 37 H 8.273260 9.076832 10.449941 11.100025 10.460151 38 H 9.978315 10.545626 11.931045 12.767690 12.311532 39 H 8.080990 8.106292 9.389793 10.528991 10.516381 40 H 5.844080 6.074351 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023863 45 H 3.453018 4.466089 5.684564 6.107404 5.411576 46 H 3.330380 3.686409 4.788433 5.494093 5.260589 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665498 3.207389 3.968313 4.286394 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954913 4.911317 0.000000 35 H 2.820580 7.100367 4.726619 3.485011 0.000000 36 H 7.826839 8.702827 8.494197 5.181382 5.218364 37 H 9.080470 8.285123 9.183370 5.565420 6.814444 38 H 10.967224 8.999734 10.797582 6.948140 8.936906 39 H 9.378618 7.280328 9.397974 4.963873 8.061432 40 H 7.076260 6.399037 7.495895 2.707363 5.603929 41 H 3.371094 5.068174 4.058589 3.174318 4.530463 42 H 3.392060 7.764018 4.608195 6.933762 6.070016 43 H 2.137565 7.881422 3.954690 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639104 2.571643 45 H 4.094197 4.606679 3.797307 2.549806 3.052569 46 H 4.261731 7.299518 6.146602 2.623858 3.063630 47 H 4.435728 8.523278 6.748376 3.873246 2.518947 48 H 3.082649 7.767277 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737224 9.999355 7.254168 5.385823 42 H 11.086354 12.184566 13.838437 11.504232 9.449554 43 H 9.710701 11.110911 13.067723 11.483650 9.191327 44 H 5.971080 7.013190 8.966916 8.252851 6.073569 45 H 4.767261 5.424377 7.242440 6.626209 4.571443 46 H 5.816232 6.863620 8.427885 6.311744 3.970349 47 H 5.433833 7.013325 8.901905 7.516239 5.117643 48 H 6.732678 8.112855 9.909473 8.021031 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503276 0.000000 45 H 4.540849 7.162933 6.064428 1.773673 0.000000 46 H 3.524536 6.458490 6.095850 4.759806 4.397127 47 H 4.917693 6.928892 6.018019 4.917783 4.842365 48 H 3.562236 5.191764 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370785045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826875445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2254 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2925 2751. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.70D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000003236 -0.000002074 2 9 -0.000000472 -0.000001524 -0.000000884 3 9 0.000002326 0.000003060 0.000001455 4 8 0.000000672 0.000000828 0.000000404 5 7 -0.000002161 0.000000624 0.000001051 6 7 -0.000002407 0.000001548 0.000001493 7 7 -0.000002814 0.000002332 0.000002331 8 7 0.000000431 -0.000000941 -0.000000886 9 7 -0.000000025 0.000001688 0.000001123 10 6 -0.000002800 0.000002406 0.000002218 11 6 -0.000002463 0.000001288 0.000001503 12 6 -0.000001447 -0.000000362 0.000000121 13 6 0.000000158 -0.000000097 -0.000000118 14 6 0.000000807 -0.000001294 -0.000001040 15 6 0.000002454 -0.000001081 -0.000001305 16 6 0.000000393 -0.000001727 -0.000001234 17 6 -0.000000539 -0.000002770 -0.000001732 18 6 -0.000000053 -0.000001586 -0.000001055 19 6 -0.000000244 0.000001262 0.000000573 20 6 -0.000000011 -0.000000912 -0.000000534 21 6 -0.000000817 -0.000001372 -0.000000627 22 6 -0.000000653 -0.000000791 -0.000000329 23 6 0.000000030 0.000000412 0.000000358 24 6 0.000000745 0.000000918 0.000000648 25 6 0.000000805 0.000000232 -0.000000003 26 6 0.000000576 0.000000344 0.000000077 27 6 0.000001290 0.000001521 0.000000684 28 6 0.000001641 0.000001908 0.000000880 29 6 0.000001279 0.000001201 0.000000482 30 6 0.000000570 0.000000023 -0.000000125 31 6 0.000000266 -0.000000397 -0.000000304 32 1 -0.000003166 0.000003153 0.000002848 33 1 -0.000002369 0.000000888 0.000001112 34 1 0.000000598 0.000000486 0.000000198 35 1 0.000000409 -0.000002004 -0.000001419 36 1 -0.000000802 -0.000003490 -0.000002099 37 1 -0.000001483 -0.000002243 -0.000001143 38 1 -0.000001447 -0.000001071 -0.000000400 39 1 0.000001316 0.000001853 0.000000886 40 1 0.000001335 0.000000650 0.000000078 41 1 0.000001588 0.000002101 0.000001002 42 1 0.000001563 0.000001551 0.000000641 43 1 0.000000270 -0.000000577 -0.000000451 44 1 -0.000001899 -0.000001026 -0.000000237 45 1 -0.000001805 -0.000000695 -0.000000037 46 1 0.000002868 -0.000000343 -0.000000934 47 1 0.000002899 -0.000001910 -0.000001975 48 1 0.000002789 -0.000000828 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000036 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 90 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00313 0.00341 0.00445 0.00845 Eigenvalues --- 0.00891 0.01058 0.01443 0.01577 0.01649 Eigenvalues --- 0.01808 0.01909 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02282 0.02298 0.02432 Eigenvalues --- 0.02489 0.02570 0.02989 0.03356 0.04521 Eigenvalues --- 0.04812 0.04842 0.05170 0.05525 0.05549 Eigenvalues --- 0.05644 0.06012 0.06314 0.06662 0.06872 Eigenvalues --- 0.07640 0.08429 0.08466 0.09453 0.12535 Eigenvalues --- 0.15028 0.15691 0.15776 0.15909 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16016 Eigenvalues --- 0.16030 0.16051 0.16158 0.16866 0.18477 Eigenvalues --- 0.19415 0.19454 0.20972 0.22053 0.22164 Eigenvalues --- 0.22669 0.22987 0.23404 0.23690 0.23939 Eigenvalues --- 0.24403 0.24679 0.24881 0.25003 0.25038 Eigenvalues --- 0.25100 0.25364 0.25844 0.25959 0.27279 Eigenvalues --- 0.28426 0.29434 0.30247 0.30409 0.30816 Eigenvalues --- 0.31431 0.33306 0.34433 0.34473 0.34537 Eigenvalues --- 0.34667 0.34765 0.34961 0.34987 0.35315 Eigenvalues --- 0.35362 0.35389 0.35429 0.35432 0.35504 Eigenvalues --- 0.35769 0.35934 0.36151 0.36496 0.37054 Eigenvalues --- 0.40494 0.41313 0.42070 0.42301 0.42429 Eigenvalues --- 0.43017 0.43772 0.45381 0.45859 0.46424 Eigenvalues --- 0.46563 0.46935 0.47029 0.47221 0.47413 Eigenvalues --- 0.47866 0.47995 0.49124 0.50924 0.52291 Eigenvalues --- 0.52680 0.53909 0.54334 0.55861 0.59385 Eigenvalues --- 0.64285 0.67560 1.27150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.33840518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57528099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 -0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00000 0.00000 -1.56357 D15 2.57987 -0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 -0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.142938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980037 6.701043 2 9 0 -2.023376 10.794024 2.825016 3 9 0 2.453632 9.489752 0.045725 4 8 0 1.048728 8.394752 4.496552 5 7 0 1.085629 11.151009 5.101073 6 7 0 2.099160 10.864259 5.943960 7 7 0 2.720105 12.465433 4.470023 8 7 0 -0.528353 7.361662 6.474600 9 7 0 3.815259 4.274200 11.918044 10 6 0 3.051924 11.679435 5.526756 11 6 0 1.474354 12.097754 4.227890 12 6 0 -0.145478 10.401976 5.141274 13 6 0 -0.085827 9.166864 4.199560 14 6 0 -1.387692 8.318528 4.368460 15 6 0 -1.373737 7.096056 3.443590 16 6 0 -1.518341 7.871263 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745696 11.214967 20 6 0 0.113074 6.454864 8.663755 21 6 0 -0.089186 6.422534 10.051706 22 6 0 0.858097 5.860025 10.892432 23 6 0 2.036348 5.324093 10.351617 24 6 0 2.254306 5.358994 8.967167 25 6 0 1.297609 5.920749 8.135308 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197641 9.329745 2.026559 28 6 0 1.341937 9.809632 0.732620 29 6 0 0.382601 10.608164 0.125781 30 6 0 -0.760671 10.930799 0.851131 31 6 0 -0.902509 10.449401 2.143535 32 1 0 4.019780 11.711746 6.008373 33 1 0 0.825625 12.483193 3.454283 34 1 0 0.860967 7.951813 5.348073 35 1 0 -2.244081 8.951522 4.121465 36 1 0 -2.739454 7.102570 8.976082 37 1 0 -0.985681 6.857074 10.482779 38 1 0 0.698375 5.840206 11.965566 39 1 0 3.167641 4.944059 8.553196 40 1 0 1.457869 5.943459 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530393 10.966645 -0.887195 43 1 0 -1.543316 11.551546 0.427777 44 1 0 -0.972225 11.058490 4.867398 45 1 0 -0.283423 10.075674 6.173362 46 1 0 -0.493027 6.482793 3.647101 47 1 0 -2.268689 6.487754 3.597698 48 1 0 -1.344303 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869597 5.494338 2.822013 0.000000 6 N 5.903549 5.169917 6.066638 3.049075 1.349048 7 N 7.600614 5.291528 5.338549 4.400528 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341735 9 N 9.345731 12.620655 13.038710 8.928112 10.060442 10 C 7.186174 5.817390 5.932484 3.982871 2.080086 11 C 6.561673 3.987716 5.025053 3.737052 1.345318 12 C 4.052625 3.007532 5.792421 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744855 3.805212 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297665 9.523105 4.945674 5.866505 18 C 2.542094 6.307697 8.759632 4.032415 5.282368 19 C 8.185282 11.505859 12.148089 7.894877 9.063122 20 C 3.980492 7.581794 9.431818 4.690863 5.974307 21 C 4.701271 8.664645 10.770024 6.003685 6.946038 22 C 6.075833 9.885870 11.548666 6.882475 7.847683 23 C 6.760517 10.151415 11.123769 6.684768 7.900951 24 C 6.290485 9.250088 9.833363 5.536754 7.061157 25 C 4.973158 7.935802 8.917147 4.407173 6.050383 26 C 5.253350 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645232 3.575218 28 C 7.601750 4.083195 1.345368 4.031754 4.576938 29 C 7.845739 3.620655 2.355084 4.944346 5.053955 30 C 6.922778 2.347202 3.613452 4.795263 4.638892 31 C 5.590266 1.356292 4.072519 3.683150 3.632076 32 H 7.976571 6.891713 6.553110 4.702680 3.121997 33 H 6.739746 3.371361 4.819685 4.225098 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216573 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007183 6.785044 37 H 4.427606 8.672815 11.300087 6.506781 7.189643 38 H 6.778053 10.746995 12.588992 7.901559 8.687685 39 H 7.115988 9.694369 9.672135 5.731792 7.401227 40 H 4.910687 7.321575 7.925050 3.572341 5.577215 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988992 6.016779 43 H 7.363399 2.559503 4.513596 5.765325 5.376939 44 H 4.115158 2.312182 6.119311 3.364116 2.073144 45 H 3.468120 3.841208 6.736669 2.722466 2.044616 46 H 4.222895 4.648064 5.540263 2.598877 5.137940 47 H 3.519452 4.381915 6.627882 3.930628 5.937805 48 H 4.645584 3.478847 4.927515 3.332808 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373326 0.000000 9 N 9.058894 11.125138 7.617773 0.000000 10 C 1.321489 1.358154 5.688582 9.811664 0.000000 11 C 2.203812 1.321254 5.611516 11.217232 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233195 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157886 10.329807 6.703240 16 C 4.697466 6.389789 1.303871 8.880534 5.955004 17 C 5.975134 7.989156 2.304894 7.760506 7.295625 18 C 5.184265 7.302430 1.376093 6.856753 6.486262 19 C 8.127965 10.255589 6.472094 1.163149 8.968482 20 C 5.548386 7.778878 2.454813 5.389979 6.765630 21 C 6.433612 8.692752 3.724314 4.831485 7.614247 22 C 7.146325 9.399246 4.867689 3.508779 8.213945 23 C 7.079889 9.276821 5.075494 2.592391 8.043697 24 C 6.282658 8.422752 4.238721 3.510132 7.240208 25 C 5.466514 7.634834 2.858027 4.833092 6.560841 26 C 3.970474 4.236543 4.396730 11.259696 4.553492 27 C 4.302732 4.256871 5.161151 11.412798 4.605518 28 C 5.370632 4.787568 6.516201 12.722894 5.422542 29 C 6.071521 5.271225 7.188680 13.818817 6.119105 30 C 5.841229 5.250455 6.664542 13.701314 6.079293 31 C 4.860592 4.753973 5.332191 12.487253 5.347589 32 H 2.100277 2.150284 6.310793 9.501743 1.081547 33 H 3.231305 2.149673 6.098004 12.163911 3.146042 34 H 3.220333 4.959853 1.883494 8.088090 4.327516 35 H 5.083679 6.091979 3.317924 10.926096 6.120786 36 H 6.837855 8.880971 3.348658 7.721339 8.147737 37 H 6.795194 9.018857 4.065619 5.637398 8.007471 38 H 7.966370 10.206086 5.828413 3.488495 9.005225 39 H 6.557326 8.569927 4.881161 3.491464 7.384986 40 H 5.086965 7.131033 2.510438 5.649563 6.148310 41 H 4.084756 4.315102 4.907274 10.598838 4.391763 42 H 7.009721 5.978377 8.265160 14.817331 6.928561 43 H 6.645921 5.945730 7.426261 14.618493 6.865288 44 H 3.260386 3.971233 4.055448 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135517 3.756952 46 H 5.585001 6.840570 2.961150 9.583721 6.565430 47 H 6.613384 7.834645 3.474054 10.542410 7.680088 48 H 6.031487 6.810636 4.159027 11.274091 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952645 2.505941 1.501793 2.481197 17 C 7.158655 4.731510 4.782190 3.914760 4.692839 18 C 6.609501 4.329695 4.227928 3.662465 4.346791 19 C 10.259315 8.881903 8.854027 8.890794 9.230501 20 C 7.305627 5.296642 5.227192 4.916818 5.465515 21 C 8.280677 6.320718 6.463666 6.130269 6.765419 22 C 9.149052 7.396776 7.524673 7.324617 7.873633 23 C 9.148680 7.595587 7.557666 7.515907 7.905021 24 C 8.275262 6.769645 6.534996 6.570472 6.833007 25 C 7.311261 5.579260 5.285950 5.210502 5.525364 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557401 2.528983 3.631942 3.689082 28 C 4.179707 4.690363 3.804121 4.784725 4.699759 29 C 4.498678 5.047430 4.346545 5.135825 5.140767 30 C 4.214216 4.366170 3.844328 4.425914 4.669255 31 C 3.565260 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519122 4.804053 5.818811 34 H 4.338189 2.656878 1.921419 2.480038 3.058312 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077956 5.685116 5.841079 4.953383 5.698569 37 H 8.522918 6.465597 6.754532 6.299394 7.053927 38 H 9.981517 8.251836 8.484838 8.258921 8.859733 39 H 8.529410 7.239256 6.882680 7.046284 7.166817 40 H 6.775844 5.112844 4.579434 4.582291 4.737596 41 H 3.843127 3.799798 2.721869 3.875351 3.838898 42 H 5.323022 6.092462 5.430839 6.189788 6.112517 43 H 4.883189 5.049011 4.694394 5.099569 5.382869 44 H 2.734006 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181943 2.750390 4.185518 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942656 3.759901 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713689 32 H 6.742784 7.899969 7.000940 8.754363 7.067405 33 H 5.678765 7.567941 7.152582 11.175945 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941766 37 H 4.824615 2.747241 2.727792 4.584771 2.162842 38 H 6.863006 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882315 4.631281 2.673367 3.409566 40 H 3.765444 4.026233 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762132 8.637900 13.545658 9.826043 44 H 3.364404 5.084670 4.956133 9.801099 6.064945 45 H 2.554751 3.868032 3.482114 8.045065 4.412429 46 H 2.756352 4.800022 4.171414 8.521412 5.053212 47 H 2.703749 4.533901 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970253 9.002735 8.953857 7.854231 6.653595 27 C 8.631964 9.526697 9.276598 8.065696 6.996289 28 C 10.018279 10.911245 10.636135 9.404699 8.362126 29 C 10.782675 11.776744 11.628586 10.451181 9.325321 30 C 10.267713 11.364896 11.380584 10.295879 9.077243 31 C 8.911584 10.035203 10.113272 9.079630 7.826273 32 H 7.823548 8.251842 7.974953 7.226951 6.743123 33 H 9.005247 9.959592 10.014578 9.120704 8.074679 34 H 5.036432 5.925833 5.772511 4.664970 3.476284 35 H 6.797581 8.063923 8.384217 7.524797 6.151429 36 H 2.939955 4.261302 5.278576 5.289402 4.289695 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577511 7.315502 6.349736 42 H 11.861382 12.843074 12.665590 11.468482 10.366062 43 H 11.001876 12.151922 12.250623 11.211192 9.959054 44 H 7.010627 8.165485 8.485957 7.726763 6.498289 45 H 5.331484 6.429960 6.739190 6.040901 4.859249 46 H 6.417608 7.396499 7.258847 6.092115 4.864799 47 H 6.812394 7.961406 8.093385 7.110751 5.799128 48 H 7.819728 8.912243 8.891408 7.766870 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522108 5.430768 6.214697 7.003703 7.075290 33 H 3.018910 3.481527 3.849930 3.845898 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273248 9.076820 10.449929 11.100013 10.460139 38 H 9.978306 10.545616 11.931035 12.767680 12.311524 39 H 8.081000 8.106302 9.389803 10.529001 10.516391 40 H 5.844093 6.074365 7.418310 8.428360 8.269203 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330383 3.686414 4.788439 5.494097 5.260592 47 H 4.010217 4.749824 5.681563 6.005108 5.436763 48 H 2.665499 3.207392 3.968317 4.286398 3.889953 31 32 33 34 35 31 C 0.000000 32 H 6.384310 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954916 4.911324 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826835 8.702818 8.494184 5.181380 5.218364 37 H 9.080459 8.285094 9.183344 5.565408 6.814440 38 H 10.967215 8.999714 10.797565 6.948132 8.936904 39 H 9.378628 7.280374 9.398005 4.963883 8.061435 40 H 7.076271 6.399080 7.495926 2.707379 5.603932 41 H 3.371094 5.068166 4.058598 3.174318 4.530464 42 H 3.392060 7.764010 4.608201 6.933762 6.070017 43 H 2.137565 7.881418 3.954692 6.553470 4.571054 44 H 2.792003 5.162236 2.694242 3.639105 2.571643 45 H 4.094197 4.606681 3.797305 2.549808 3.052569 46 H 4.261732 7.299519 6.146611 2.623857 3.063630 47 H 4.435728 8.523279 6.748381 3.873245 2.518946 48 H 3.082650 7.767276 5.619041 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325107 0.000000 38 H 4.727499 2.463478 0.000000 39 H 6.303315 4.963165 4.306347 0.000000 40 H 4.756248 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737212 9.999345 7.254179 5.385838 42 H 11.086352 12.184554 13.838427 11.504242 9.449565 43 H 9.710698 11.110900 13.067715 11.483660 9.191336 44 H 5.971071 7.013172 8.966905 8.252869 6.073588 45 H 4.767250 5.424355 7.242427 6.626230 4.571468 46 H 5.816236 6.863621 8.427883 6.311732 3.970335 47 H 5.433842 7.013334 8.901910 7.516225 5.117627 48 H 6.732683 8.112856 9.909472 8.021022 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524542 6.458494 6.095852 4.759806 4.397127 47 H 4.917698 6.928895 6.018019 4.917782 4.842365 48 H 3.562239 5.191767 4.590869 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371690558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827780940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000008 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2837 2430. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000003232 -0.000002084 2 9 -0.000000483 -0.000001509 -0.000000886 3 9 0.000002319 0.000003044 0.000001460 4 8 0.000000699 0.000000839 0.000000406 5 7 -0.000002181 0.000000845 0.000001003 6 7 -0.000002274 0.000001344 0.000001618 7 7 -0.000002978 0.000002252 0.000002252 8 7 0.000000459 -0.000000953 -0.000000893 9 7 -0.000000017 0.000001683 0.000001133 10 6 -0.000002885 0.000002497 0.000002259 11 6 -0.000002375 0.000001298 0.000001346 12 6 -0.000001496 -0.000000336 0.000000127 13 6 0.000000109 -0.000000124 -0.000000097 14 6 0.000000840 -0.000001272 -0.000001013 15 6 0.000002442 -0.000001094 -0.000001332 16 6 0.000000315 -0.000001696 -0.000001238 17 6 -0.000000453 -0.000002818 -0.000001800 18 6 -0.000000103 -0.000001597 -0.000000872 19 6 -0.000000122 0.000001192 0.000000675 20 6 -0.000000041 -0.000000874 -0.000000653 21 6 -0.000000821 -0.000001410 -0.000000563 22 6 -0.000000742 -0.000000758 -0.000000310 23 6 -0.000000004 0.000000438 0.000000315 24 6 0.000000737 0.000000941 0.000000589 25 6 0.000000826 0.000000252 -0.000000017 26 6 0.000000631 0.000000316 0.000000081 27 6 0.000001296 0.000001500 0.000000687 28 6 0.000001627 0.000001935 0.000000844 29 6 0.000001305 0.000001180 0.000000484 30 6 0.000000560 0.000000039 -0.000000126 31 6 0.000000247 -0.000000374 -0.000000333 32 1 -0.000003161 0.000003133 0.000002867 33 1 -0.000002319 0.000000861 0.000001172 34 1 0.000000567 0.000000507 0.000000154 35 1 0.000000431 -0.000002006 -0.000001423 36 1 -0.000000821 -0.000003493 -0.000002104 37 1 -0.000001504 -0.000002267 -0.000001144 38 1 -0.000001467 -0.000001090 -0.000000399 39 1 0.000001346 0.000001876 0.000000872 40 1 0.000001347 0.000000670 0.000000076 41 1 0.000001583 0.000002093 0.000001000 42 1 0.000001560 0.000001547 0.000000646 43 1 0.000000271 -0.000000574 -0.000000443 44 1 -0.000001891 -0.000001040 -0.000000188 45 1 -0.000001784 -0.000000709 -0.000000026 46 1 0.000002883 -0.000000340 -0.000000926 47 1 0.000002910 -0.000001896 -0.000001966 48 1 0.000002789 -0.000000823 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003493 RMS 0.000001452 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 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 91 DE= 8.55D-11 DEPred=-3.14D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00283 0.00331 0.00420 0.00848 Eigenvalues --- 0.00894 0.01072 0.01446 0.01579 0.01650 Eigenvalues --- 0.01808 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02283 0.02299 0.02434 Eigenvalues --- 0.02489 0.02567 0.02991 0.03357 0.04524 Eigenvalues --- 0.04800 0.04837 0.05168 0.05526 0.05555 Eigenvalues --- 0.05644 0.06015 0.06293 0.06670 0.06874 Eigenvalues --- 0.07740 0.08426 0.08481 0.09462 0.12549 Eigenvalues --- 0.15083 0.15708 0.15792 0.15915 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16016 Eigenvalues --- 0.16032 0.16052 0.16162 0.16896 0.18487 Eigenvalues --- 0.19455 0.19467 0.20867 0.22053 0.22169 Eigenvalues --- 0.22653 0.22990 0.23410 0.23691 0.23935 Eigenvalues --- 0.24409 0.24679 0.24870 0.25006 0.25039 Eigenvalues --- 0.25099 0.25374 0.25846 0.25945 0.27300 Eigenvalues --- 0.28488 0.29458 0.30247 0.30405 0.30843 Eigenvalues --- 0.31500 0.33308 0.34440 0.34473 0.34538 Eigenvalues --- 0.34673 0.34787 0.34960 0.34995 0.35319 Eigenvalues --- 0.35362 0.35389 0.35429 0.35437 0.35509 Eigenvalues --- 0.35770 0.35933 0.36158 0.36507 0.37059 Eigenvalues --- 0.40484 0.41309 0.42098 0.42299 0.42449 Eigenvalues --- 0.43039 0.43808 0.45381 0.45890 0.46442 Eigenvalues --- 0.46623 0.46947 0.47037 0.47222 0.47421 Eigenvalues --- 0.47863 0.48000 0.49140 0.50916 0.52367 Eigenvalues --- 0.52690 0.53921 0.54336 0.55872 0.59400 Eigenvalues --- 0.64312 0.67584 1.27181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.56085607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62246779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.161490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.980027 6.701041 2 9 0 -2.023371 10.794039 2.825023 3 9 0 2.453613 9.489728 0.045712 4 8 0 1.048727 8.394753 4.496550 5 7 0 1.085640 11.151006 5.101072 6 7 0 2.099166 10.864257 5.943966 7 7 0 2.720129 12.465411 4.470015 8 7 0 -0.528353 7.361671 6.474604 9 7 0 3.815264 4.274216 11.918049 10 6 0 3.051938 11.679423 5.526759 11 6 0 1.474377 12.097738 4.227880 12 6 0 -0.145471 10.401981 5.141275 13 6 0 -0.085827 9.166868 4.199561 14 6 0 -1.387694 8.318537 4.368464 15 6 0 -1.373747 7.096066 3.443592 16 6 0 -1.518343 7.871269 5.796142 17 6 0 -2.201468 7.295574 8.058541 18 6 0 -0.887478 7.036879 7.762693 19 6 0 3.017585 4.745709 11.214971 20 6 0 0.113072 6.454865 8.663756 21 6 0 -0.089210 6.422491 10.051704 22 6 0 0.858075 5.859986 10.892430 23 6 0 2.036351 5.324102 10.351620 24 6 0 2.254330 5.359047 8.967176 25 6 0 1.297632 5.920797 8.135315 26 6 0 0.057072 9.646513 2.764078 27 6 0 1.197632 9.329736 2.026553 28 6 0 1.341924 9.809618 0.732612 29 6 0 0.382592 10.608156 0.125776 30 6 0 -0.760674 10.930801 0.851132 31 6 0 -0.902509 10.449407 2.143537 32 1 0 4.019791 11.711731 6.008380 33 1 0 0.825655 12.483175 3.454266 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244081 8.951534 4.121472 36 1 0 -2.739464 7.102551 8.976076 37 1 0 -0.985725 6.856992 10.482774 38 1 0 0.698335 5.840131 11.965561 39 1 0 3.167685 4.944151 8.553208 40 1 0 1.457910 5.943540 7.062764 41 1 0 1.969161 8.714685 2.472968 42 1 0 0.530381 10.966633 -0.887201 43 1 0 -1.543317 11.551554 0.427780 44 1 0 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6.297673 9.523104 4.945678 5.866521 18 C 2.542094 6.307701 8.759632 4.032419 5.282374 19 C 8.185283 11.505857 12.148091 7.894878 9.063112 20 C 3.980493 7.581795 9.431819 4.690866 5.974308 21 C 4.701270 8.664660 10.770041 6.003703 6.946071 22 C 6.075833 9.885882 11.548682 6.882490 7.847708 23 C 6.760519 10.151414 11.123772 6.684770 7.900945 24 C 6.290488 9.250076 9.833349 5.536739 7.061118 25 C 4.973161 7.935789 8.917132 4.407155 6.050344 26 C 5.253354 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350918 2.645232 3.575225 28 C 7.601750 4.083195 1.345368 4.031754 4.576947 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922782 2.347202 3.613452 4.795263 4.638896 31 C 5.590271 1.356292 4.072519 3.683151 3.632078 32 H 7.976583 6.891714 6.553138 4.702680 3.121996 33 H 6.739767 3.371360 4.819670 4.225081 2.134065 34 H 4.087424 4.771101 5.746019 0.978028 3.216568 35 H 2.857148 2.263695 6.242580 3.360547 4.109056 36 H 2.451842 7.209391 10.602738 6.007189 6.785062 37 H 4.427604 8.672843 11.300116 6.506811 7.189704 38 H 6.778052 10.747014 12.589017 7.901581 8.687727 39 H 7.115991 9.694347 9.672107 5.731764 7.401163 40 H 4.910692 7.321551 7.925017 3.572300 5.577143 41 H 6.562663 4.515304 2.593638 2.245984 3.690962 42 H 8.884603 4.509108 2.598153 5.988993 6.016787 43 H 7.363404 2.559503 4.513597 5.765325 5.376943 44 H 4.115176 2.312180 6.119317 3.364116 2.073145 45 H 3.468139 3.841206 6.736673 2.722464 2.044615 46 H 4.222887 4.648064 5.540247 2.598878 5.137937 47 H 3.519435 4.381919 6.627870 3.930629 5.937805 48 H 4.645575 3.478847 4.927505 3.332812 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373318 0.000000 9 N 9.058880 11.125116 7.617774 0.000000 10 C 1.321489 1.358154 5.688575 9.811644 0.000000 11 C 2.203812 1.321254 5.611509 11.217217 2.085850 12 C 2.428252 3.594440 3.341834 9.957992 3.464662 13 C 3.270821 4.339000 2.937752 9.936379 4.233196 14 C 4.595769 5.837901 2.467770 10.021155 5.687489 15 C 5.701952 6.829585 3.157890 10.329816 6.703240 16 C 4.697467 6.389789 1.303871 8.880535 5.955004 17 C 5.975146 7.989171 2.304894 7.760507 7.295637 18 C 5.184268 7.302433 1.376094 6.856754 6.486264 19 C 8.127952 10.255569 6.472095 1.163149 8.968463 20 C 5.548384 7.778874 2.454814 5.389979 6.765626 21 C 6.433645 8.692786 3.724319 4.831484 7.614281 22 C 7.146351 9.399271 4.867692 3.508778 8.213971 23 C 7.079879 9.276806 5.075495 2.592391 8.043682 24 C 6.282612 8.422698 4.238719 3.510132 7.240152 25 C 5.466467 7.634782 2.858024 4.833092 6.560787 26 C 3.970483 4.236541 4.396729 11.259697 4.553499 27 C 4.302749 4.256872 5.161150 11.412799 4.605532 28 C 5.370651 4.787574 6.516200 12.722897 5.422560 29 C 6.071536 5.271232 7.188679 13.818819 6.119120 30 C 5.841239 5.250460 6.664541 13.701314 6.079304 31 C 4.860598 4.753975 5.332191 12.487252 5.347595 32 H 2.100277 2.150284 6.310785 9.501718 1.081547 33 H 3.231305 2.149673 6.097998 12.163897 3.146041 34 H 3.220332 4.959840 1.883495 8.088091 4.327510 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837869 8.880991 3.348658 7.721343 8.147753 37 H 6.795256 9.018925 4.065627 5.637396 8.007538 38 H 7.966415 10.206135 5.828417 3.488495 9.005273 39 H 6.557251 8.569839 4.881157 3.491465 7.384896 40 H 5.086882 7.130943 2.510432 5.649562 6.148218 41 H 4.084775 4.315101 4.907272 10.598841 4.391778 42 H 7.009737 5.978386 8.265159 14.817333 6.928579 43 H 6.645929 5.945736 7.426261 14.618493 6.865297 44 H 3.260384 3.971237 4.055447 10.893029 4.124816 45 H 2.520153 4.199225 2.741638 9.135511 3.756949 46 H 5.585004 6.840559 2.961157 9.583734 6.565428 47 H 6.613385 7.834640 3.474057 10.542417 7.680087 48 H 6.031494 6.810631 4.159032 11.274101 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742739 2.545799 1.563027 0.000000 15 C 5.808928 3.914060 2.553125 1.532977 0.000000 16 C 5.410994 2.952648 2.505943 1.501793 2.481197 17 C 7.158672 4.731525 4.782196 3.914760 4.692832 18 C 6.609506 4.329702 4.227932 3.662466 4.346791 19 C 10.259301 8.881898 8.854027 8.890795 9.230509 20 C 7.305626 5.296645 5.227194 4.916819 5.465518 21 C 8.280711 6.320746 6.463683 6.130275 6.765418 22 C 9.149077 7.396797 7.524687 7.324622 7.873634 23 C 9.148670 7.595585 7.557667 7.515909 7.905028 24 C 8.275217 6.769620 6.534982 6.570470 6.833019 25 C 7.311216 5.579232 5.285934 5.210499 5.525376 26 C 3.187472 2.502563 1.520227 2.534743 3.002292 27 C 3.547431 3.557404 2.528984 3.631939 3.689074 28 C 4.179705 4.690367 3.804121 4.784721 4.699750 29 C 4.498678 5.047434 4.346545 5.135822 5.140759 30 C 4.214217 4.366171 3.844328 4.425913 4.669251 31 C 3.565258 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157931 6.591205 7.548030 33 H 1.080685 2.849640 3.519112 4.804048 5.818799 34 H 4.338176 2.656876 1.921418 2.480038 3.058316 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077977 5.685133 5.841086 4.953382 5.698561 37 H 8.522983 6.465647 6.754563 6.299404 7.053921 38 H 9.981562 8.251870 8.484859 8.258928 8.859731 39 H 8.529336 7.239213 6.882654 7.046279 7.166834 40 H 6.775765 5.112792 4.579400 4.582284 4.737616 41 H 3.843121 3.799803 2.721869 3.875347 3.838889 42 H 5.323024 6.092465 5.430840 6.189785 6.112509 43 H 4.883191 5.049012 4.694394 5.099569 5.382866 44 H 2.734012 1.090654 2.193162 2.815840 4.229579 45 H 3.311112 1.091196 2.181942 2.750389 4.185519 46 H 5.977921 4.208721 2.770425 2.165803 1.092317 47 H 6.773443 4.712938 3.507813 2.173008 1.093032 48 H 5.769023 4.234072 2.814947 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590394 2.535778 1.466886 4.226832 0.000000 21 C 4.717117 3.032591 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771908 2.451352 2.424025 23 C 6.314768 5.206153 4.264379 1.429242 2.797590 24 C 5.531706 4.942660 3.759901 2.451800 2.424432 25 C 4.147985 3.760267 2.481772 3.717977 1.402734 26 C 3.850562 6.217656 5.717387 10.207845 6.707902 27 C 4.869645 7.216410 6.519830 10.428450 7.313934 28 C 6.130062 8.517352 7.879109 11.761414 8.698707 29 C 6.577017 8.976598 8.525820 12.817243 9.498399 30 C 5.864122 8.199848 7.934002 12.646730 9.046245 31 C 4.513045 6.827974 6.574230 11.410093 7.713691 32 H 6.742783 7.899979 7.000939 8.754340 7.067398 33 H 5.678766 7.567960 7.152587 11.175932 7.999192 34 H 2.422470 4.141955 3.118422 7.025000 3.714023 35 H 2.120893 4.271362 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611427 2.941768 37 H 4.824621 2.747234 2.727793 4.584770 2.162842 38 H 6.863010 5.078580 4.648774 2.672090 3.409155 39 H 6.174811 5.882320 4.631282 2.673367 3.409566 40 H 3.765441 4.026240 2.680697 4.594367 2.152491 41 H 4.890554 7.113835 6.241524 9.657876 6.846730 42 H 7.644974 10.048183 9.605934 13.832883 10.571234 43 H 6.508796 8.762136 8.637903 13.545657 9.826045 44 H 3.364409 5.084686 4.956139 9.801094 6.064948 45 H 2.554754 3.868049 3.482121 8.045060 4.412431 46 H 2.756353 4.800017 4.171416 8.521424 5.053218 47 H 2.703746 4.533888 4.422266 9.434104 5.598108 48 H 3.435149 5.727505 5.398277 10.192262 6.504680 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970270 9.002749 8.953858 7.854217 6.653580 27 C 8.631981 9.526712 9.276600 8.065682 6.996273 28 C 10.018296 10.911261 10.636137 9.404686 8.362111 29 C 10.782692 11.776759 11.628587 10.451167 9.325307 30 C 10.267729 11.364910 11.380585 10.295867 9.077229 31 C 8.911601 10.035217 10.113273 9.079617 7.826259 32 H 7.823581 8.251867 7.974934 7.226889 6.743064 33 H 9.005279 9.959617 10.014570 9.120662 8.074638 34 H 5.036449 5.925847 5.772512 4.664957 3.476267 35 H 6.797587 8.063927 8.384218 7.524793 6.151425 36 H 2.939950 4.261299 5.278580 5.289411 4.289704 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180971 8.959417 8.577513 7.315488 6.349719 42 H 11.861399 12.843089 12.665592 11.468469 10.366047 43 H 11.001892 12.151935 12.250624 11.211179 9.959041 44 H 7.010653 8.165504 8.485955 7.726739 6.498264 45 H 5.331513 6.429981 6.739186 6.040874 4.859219 46 H 6.417608 7.396502 7.258857 6.092133 4.864817 47 H 6.812383 7.961398 8.093390 7.110769 5.799146 48 H 7.819729 8.912247 8.891417 7.766883 6.490527 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430786 6.214719 7.003722 7.075303 33 H 3.018896 3.481509 3.849914 3.845887 3.420908 34 H 3.193003 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046864 5.008005 5.060572 4.100380 36 H 7.271951 8.291981 9.588568 10.018199 9.197055 37 H 8.273278 9.076850 10.449958 11.100043 10.460168 38 H 9.978328 10.545640 11.931059 12.767704 12.311546 39 H 8.080974 8.106275 9.389776 10.528975 10.516367 40 H 5.844061 6.074331 7.418278 8.428331 8.269176 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734430 3.970803 4.900146 4.951901 4.023864 45 H 3.453019 4.466090 5.684566 6.107406 5.411576 46 H 3.330377 3.686403 4.788426 5.494086 5.260585 47 H 4.010215 4.749817 5.681554 6.005101 5.436760 48 H 2.665496 3.207385 3.968308 4.286389 3.889948 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429092 4.954911 4.911310 0.000000 35 H 2.820579 7.100367 4.726619 3.485011 0.000000 36 H 7.826841 8.702832 8.494208 5.181385 5.218364 37 H 9.080488 8.285161 9.183407 5.565435 6.814451 38 H 10.967237 8.999764 10.797609 6.948151 8.936910 39 H 9.378604 7.280273 9.397936 4.963859 8.061428 40 H 7.076243 6.398983 7.495854 2.707338 5.603924 41 H 3.371094 5.068186 4.058580 3.174318 4.530461 42 H 3.392060 7.764032 4.608191 6.933762 6.070014 43 H 2.137565 7.881429 3.954689 6.553470 4.571054 44 H 2.792005 5.162235 2.694251 3.639103 2.571644 45 H 4.094197 4.606676 3.797309 2.549805 3.052568 46 H 4.261728 7.299519 6.146594 2.623861 3.063630 47 H 4.435728 8.523279 6.748372 3.873247 2.518947 48 H 3.082648 7.767282 5.619027 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325089 0.000000 38 H 4.727492 2.463477 0.000000 39 H 6.303325 4.963164 4.306347 0.000000 40 H 4.756260 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737241 9.999369 7.254151 5.385801 42 H 11.086354 12.184584 13.838451 11.504217 9.449536 43 H 9.710703 11.110929 13.067736 11.483636 9.191311 44 H 5.971088 7.013220 8.966936 8.252829 6.073543 45 H 4.767270 5.424409 7.242461 6.626185 4.571413 46 H 5.816230 6.863617 8.427883 6.311755 3.970362 47 H 5.433826 7.013313 8.901896 7.516252 5.117660 48 H 6.732675 8.112855 9.909473 8.021038 5.636731 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458528 5.948251 4.503277 0.000000 45 H 4.540851 7.162935 6.064428 1.773673 0.000000 46 H 3.524529 6.458483 6.095846 4.759807 4.397127 47 H 4.917689 6.928887 6.018018 4.917784 4.842365 48 H 3.562233 5.191758 4.590864 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369717268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825807765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003227 -0.000002072 2 9 -0.000000385 -0.000001542 -0.000000960 3 9 0.000002391 0.000003050 0.000001398 4 8 0.000000663 0.000000856 0.000000248 5 7 -0.000002038 0.000000773 0.000000919 6 7 -0.000002414 0.000001674 0.000001541 7 7 -0.000002879 0.000002566 0.000002334 8 7 0.000000379 -0.000001022 -0.000000519 9 7 -0.000000030 0.000001709 0.000001113 10 6 -0.000002734 0.000002081 0.000002251 11 6 -0.000002584 0.000001128 0.000001585 12 6 -0.000001516 -0.000000562 0.000000074 13 6 0.000000287 0.000000056 -0.000000155 14 6 0.000000801 -0.000001416 -0.000001065 15 6 0.000002508 -0.000000986 -0.000001219 16 6 0.000000514 -0.000001738 -0.000001193 17 6 -0.000000415 -0.000002770 -0.000001784 18 6 0.000000083 -0.000001603 -0.000001220 19 6 0.000000088 0.000001040 0.000000860 20 6 -0.000000033 -0.000000918 -0.000000450 21 6 -0.000000881 -0.000001282 -0.000000972 22 6 -0.000000838 -0.000000689 -0.000000264 23 6 -0.000000112 0.000000488 0.000000352 24 6 0.000000736 0.000000956 0.000000260 25 6 0.000000600 0.000000294 0.000000031 26 6 0.000000509 0.000000349 0.000000118 27 6 0.000001371 0.000001520 0.000000644 28 6 0.000001535 0.000001904 0.000001039 29 6 0.000001297 0.000001231 0.000000422 30 6 0.000000624 -0.000000001 -0.000000127 31 6 0.000000131 -0.000000361 -0.000000197 32 1 -0.000003114 0.000003195 0.000002837 33 1 -0.000002349 0.000000882 0.000001119 34 1 0.000000536 0.000000443 0.000000307 35 1 0.000000355 -0.000001966 -0.000001429 36 1 -0.000000747 -0.000003497 -0.000002122 37 1 -0.000001437 -0.000002242 -0.000001138 38 1 -0.000001424 -0.000001073 -0.000000324 39 1 0.000001367 0.000001803 0.000000903 40 1 0.000001333 0.000000629 0.000000137 41 1 0.000001584 0.000002104 0.000000994 42 1 0.000001549 0.000001551 0.000000656 43 1 0.000000266 -0.000000580 -0.000000460 44 1 -0.000001921 -0.000000994 -0.000000310 45 1 -0.000001804 -0.000000677 0.000000005 46 1 0.000002851 -0.000000347 -0.000000938 47 1 0.000002866 -0.000001949 -0.000001987 48 1 0.000002789 -0.000000836 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 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 92 DE= -2.27D-11 DEPred=-1.16D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00314 0.00345 0.00452 0.00842 Eigenvalues --- 0.00890 0.01059 0.01437 0.01581 0.01649 Eigenvalues --- 0.01808 0.01909 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02243 0.02283 0.02301 0.02432 Eigenvalues --- 0.02489 0.02576 0.02990 0.03356 0.04521 Eigenvalues --- 0.04817 0.04846 0.05171 0.05526 0.05547 Eigenvalues --- 0.05644 0.06013 0.06323 0.06661 0.06871 Eigenvalues --- 0.07636 0.08431 0.08470 0.09452 0.12532 Eigenvalues --- 0.14985 0.15697 0.15767 0.15908 0.15998 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16031 0.16050 0.16158 0.16861 0.18477 Eigenvalues --- 0.19423 0.19453 0.20992 0.22053 0.22151 Eigenvalues --- 0.22670 0.22990 0.23403 0.23691 0.23944 Eigenvalues --- 0.24402 0.24680 0.24896 0.25002 0.25039 Eigenvalues --- 0.25104 0.25356 0.25844 0.25961 0.27261 Eigenvalues --- 0.28462 0.29439 0.30256 0.30410 0.30821 Eigenvalues --- 0.31404 0.33305 0.34434 0.34472 0.34536 Eigenvalues --- 0.34668 0.34768 0.34961 0.34983 0.35315 Eigenvalues --- 0.35362 0.35389 0.35426 0.35432 0.35506 Eigenvalues --- 0.35768 0.35936 0.36154 0.36496 0.37054 Eigenvalues --- 0.40474 0.41277 0.42046 0.42306 0.42445 Eigenvalues --- 0.43005 0.43788 0.45381 0.45849 0.46437 Eigenvalues --- 0.46572 0.46933 0.47027 0.47220 0.47414 Eigenvalues --- 0.47866 0.47995 0.49124 0.50929 0.52271 Eigenvalues --- 0.52689 0.53919 0.54332 0.55850 0.59385 Eigenvalues --- 0.64240 0.67563 1.27138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.72262324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53676985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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D103 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000035 0.000004 NO Predicted change in Energy=-2.395662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701041 2 9 0 -2.023376 10.794023 2.825017 3 9 0 2.453634 9.489757 0.045726 4 8 0 1.048729 8.394751 4.496551 5 7 0 1.085627 11.151009 5.101073 6 7 0 2.099160 10.864258 5.943958 7 7 0 2.720100 12.465438 4.470026 8 7 0 -0.528352 7.361660 6.474599 9 7 0 3.815258 4.274200 11.918045 10 6 0 3.051922 11.679437 5.526756 11 6 0 1.474350 12.097756 4.227893 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373734 7.096054 3.443589 16 6 0 -1.518341 7.871261 5.796137 17 6 0 -2.201461 7.295586 8.058543 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017580 4.745696 11.214967 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089180 6.422546 10.051707 22 6 0 0.858103 5.860038 10.892433 23 6 0 2.036348 5.324092 10.351617 24 6 0 2.254300 5.358981 8.967166 25 6 0 1.297604 5.920736 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026559 28 6 0 1.341938 9.809635 0.732621 29 6 0 0.382603 10.608167 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019779 11.711748 6.008372 33 1 0 0.825619 12.483197 3.454288 34 1 0 0.860967 7.951811 5.348072 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739453 7.102568 8.976081 37 1 0 -0.985671 6.857097 10.482779 38 1 0 0.698385 5.840228 11.965568 39 1 0 3.167630 4.944037 8.553194 40 1 0 1.457859 5.943438 7.062751 41 1 0 1.969174 8.714701 2.472977 42 1 0 0.530395 10.966649 -0.887193 43 1 0 -1.543316 11.551547 0.427778 44 1 0 -0.972226 11.058487 4.867399 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493025 6.482792 3.647101 47 1 0 -2.268686 6.487752 3.597695 48 1 0 -1.344299 7.409092 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869596 5.494336 2.822014 0.000000 6 N 5.903550 5.169916 6.066634 3.049074 1.349048 7 N 7.600613 5.291526 5.338549 4.400531 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341735 9 N 9.345730 12.620654 13.038711 8.928112 10.060441 10 C 7.186174 5.817388 5.932481 3.982872 2.080086 11 C 6.561671 3.987715 5.025055 3.737055 1.345318 12 C 4.052623 3.007532 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744856 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282367 19 C 8.185281 11.505858 12.148090 7.894877 9.063121 20 C 3.980492 7.581792 9.431819 4.690863 5.974306 21 C 4.701271 8.664639 10.770020 6.003681 6.946028 22 C 6.075833 9.885865 11.548663 6.882471 7.847674 23 C 6.760517 10.151414 11.123770 6.684768 7.900951 24 C 6.290484 9.250091 9.833368 5.536759 7.061165 25 C 4.973157 7.935805 8.917153 4.407179 6.050392 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356292 4.072519 3.683150 3.632075 32 H 7.976572 6.891712 6.553105 4.702681 3.121997 33 H 6.739744 3.371360 4.819690 4.225101 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216574 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672805 11.300079 6.506773 7.189626 38 H 6.778053 10.746987 12.588986 7.901553 8.687671 39 H 7.115987 9.694375 9.672144 5.731799 7.401241 40 H 4.910686 7.321582 7.925060 3.572353 5.577233 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376938 44 H 4.115156 2.312181 6.119310 3.364116 2.073144 45 H 3.468120 3.841209 6.736669 2.722466 2.044616 46 H 4.222895 4.648065 5.540265 2.598877 5.137940 47 H 3.519454 4.381915 6.627882 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373328 0.000000 9 N 9.058894 11.125140 7.617772 0.000000 10 C 1.321489 1.358154 5.688583 9.811666 0.000000 11 C 2.203812 1.321254 5.611516 11.217233 2.085850 12 C 2.428253 3.594440 3.341834 9.957995 3.464662 13 C 3.270816 4.339006 2.937752 9.936378 4.233196 14 C 4.595768 5.837906 2.467769 10.021153 5.687490 15 C 5.701947 6.829592 3.157885 10.329806 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975135 7.989155 2.304894 7.760505 7.295625 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127966 10.255591 6.472093 1.163149 8.968484 20 C 5.548386 7.778878 2.454813 5.389979 6.765631 21 C 6.433602 8.692742 3.724313 4.831485 7.614238 22 C 7.146317 9.399237 4.867687 3.508779 8.213936 23 C 7.079889 9.276823 5.075493 2.592391 8.043698 24 C 6.282668 8.422765 4.238722 3.510132 7.240220 25 C 5.466525 7.634847 2.858028 4.833092 6.560854 26 C 3.970472 4.236543 4.396730 11.259696 4.553491 27 C 4.302728 4.256872 5.161151 11.412798 4.605516 28 C 5.370628 4.787568 6.516201 12.722895 5.422539 29 C 6.071517 5.271224 7.188680 13.818817 6.119101 30 C 5.841227 5.250453 6.664541 13.701313 6.079290 31 C 4.860590 4.753972 5.332190 12.487252 5.347588 32 H 2.100277 2.150284 6.310795 9.501746 1.081547 33 H 3.231305 2.149673 6.098005 12.163912 3.146042 34 H 3.220333 4.959855 1.883494 8.088089 4.327518 35 H 5.083679 6.091979 3.317924 10.926096 6.120787 36 H 6.837855 8.880970 3.348658 7.721338 8.147736 37 H 6.795176 9.018838 4.065616 5.637398 8.007453 38 H 7.966356 10.206071 5.828411 3.488495 9.005210 39 H 6.557343 8.569949 4.881162 3.491464 7.385007 40 H 5.086986 7.131056 2.510441 5.649563 6.148334 41 H 4.084752 4.315104 4.907274 10.598839 4.391762 42 H 7.009717 5.978375 8.265160 14.817331 6.928558 43 H 6.645919 5.945727 7.426261 14.618492 6.865285 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741641 9.135515 3.756953 46 H 5.585000 6.840572 2.961149 9.583720 6.565431 47 H 6.613383 7.834646 3.474055 10.542410 7.680088 48 H 6.031485 6.810636 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731508 4.782189 3.914760 4.692840 18 C 6.609500 4.329694 4.227928 3.662465 4.346791 19 C 10.259316 8.881901 8.854026 8.890793 9.230501 20 C 7.305626 5.296640 5.227191 4.916818 5.465515 21 C 8.280667 6.320709 6.463660 6.130267 6.765420 22 C 9.149043 7.396769 7.524669 7.324615 7.873634 23 C 9.148681 7.595585 7.557665 7.515907 7.905021 24 C 8.275272 6.769650 6.535000 6.570473 6.833005 25 C 7.311272 5.579266 5.285954 5.210503 5.525362 26 C 3.187479 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179708 4.690363 3.804121 4.784725 4.699760 29 C 4.498678 5.047430 4.346545 5.135825 5.140768 30 C 4.214216 4.366170 3.844328 4.425914 4.669256 31 C 3.565260 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818813 34 H 4.338191 2.656878 1.921419 2.480038 3.058312 35 H 4.872049 2.747356 2.170376 1.093202 2.158649 36 H 8.077954 5.685114 5.841079 4.953383 5.698570 37 H 8.522900 6.465582 6.754523 6.299390 7.053928 38 H 9.981503 8.251825 8.484831 8.258919 8.859735 39 H 8.529427 7.239266 6.882686 7.046285 7.166815 40 H 6.775864 5.112857 4.579443 4.582293 4.737592 41 H 3.843130 3.799798 2.721869 3.875352 3.838899 42 H 5.323022 6.092461 5.430839 6.189789 6.112519 43 H 4.883188 5.049011 4.694394 5.099570 5.382870 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742785 7.899970 7.000941 8.754366 7.067406 33 H 5.678764 7.567938 7.152580 11.175945 7.999191 34 H 2.422470 4.141950 3.118418 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162841 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605932 13.832882 10.571233 43 H 6.508795 8.762131 8.637899 13.545657 9.826043 44 H 3.364403 5.084668 4.956130 9.801097 6.064943 45 H 2.554751 3.868030 3.482112 8.045063 4.412427 46 H 2.756352 4.800022 4.171413 8.521411 5.053212 47 H 2.703750 4.533903 4.422271 9.434098 5.598109 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854234 6.653600 27 C 8.631959 9.526693 9.276598 8.065701 6.996294 28 C 10.018275 10.911241 10.636135 9.404704 8.362131 29 C 10.782670 11.776740 11.628586 10.451185 9.325326 30 C 10.267708 11.364892 11.380583 10.295883 9.077247 31 C 8.911579 10.035199 10.113272 9.079634 7.826277 32 H 7.823539 8.251834 7.974956 7.226965 6.743137 33 H 9.005236 9.959583 10.014579 9.120713 8.074688 34 H 5.036428 5.925829 5.772510 4.664974 3.476289 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278574 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315507 6.349741 42 H 11.861377 12.843070 12.665590 11.468486 10.366066 43 H 11.001871 12.151917 12.250623 11.211195 9.959058 44 H 7.010618 8.165477 8.485955 7.726767 6.498294 45 H 5.331474 6.429951 6.739188 6.040906 4.859255 46 H 6.417609 7.396500 7.258846 6.092113 4.864796 47 H 6.812398 7.961409 8.093385 7.110749 5.799125 48 H 7.819728 8.912243 8.891408 7.766869 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214693 7.003699 7.075287 33 H 3.018913 3.481531 3.849934 3.845901 3.420917 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076812 10.449920 11.100004 10.460130 38 H 9.978300 10.545610 11.931029 12.767673 12.311516 39 H 8.081007 8.106310 9.389811 10.529008 10.516398 40 H 5.844102 6.074375 7.418319 8.428369 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023861 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429093 4.954918 4.911327 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826835 8.702819 8.494181 5.181379 5.218364 37 H 9.080449 8.285076 9.183326 5.565401 6.814436 38 H 10.967208 8.999700 10.797551 6.948126 8.936901 39 H 9.378635 7.280397 9.398021 4.963890 8.061437 40 H 7.076279 6.399105 7.495944 2.707391 5.603934 41 H 3.371094 5.068164 4.058602 3.174318 4.530464 42 H 3.392060 7.764006 4.608203 6.933762 6.070016 43 H 2.137565 7.881415 3.954692 6.553470 4.571053 44 H 2.792003 5.162236 2.694240 3.639104 2.571643 45 H 4.094197 4.606681 3.797304 2.549808 3.052571 46 H 4.261734 7.299519 6.146614 2.623856 3.063630 47 H 4.435728 8.523279 6.748382 3.873245 2.518946 48 H 3.082651 7.767274 5.619043 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999339 7.254188 5.385849 42 H 11.086352 12.184545 13.838420 11.504250 9.449574 43 H 9.710697 11.110890 13.067707 11.483666 9.191344 44 H 5.971068 7.013156 8.966893 8.252878 6.073599 45 H 4.767249 5.424339 7.242415 6.626239 4.571480 46 H 5.816236 6.863622 8.427885 6.311729 3.970330 47 H 5.433844 7.013340 8.901915 7.516220 5.117620 48 H 6.732684 8.112856 9.909472 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503275 0.000000 45 H 4.540847 7.162932 6.064427 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759806 4.397127 47 H 4.917698 6.928895 6.018020 4.917782 4.842366 48 H 3.562238 5.191768 4.590870 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372041214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828131577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000033 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2522. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2230 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2837 2430. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000003204 -0.000002018 2 9 -0.000000489 -0.000001512 -0.000000886 3 9 0.000002358 0.000003036 0.000001444 4 8 0.000000741 0.000000816 0.000000467 5 7 -0.000002198 0.000000786 0.000001164 6 7 -0.000002344 0.000001377 0.000001497 7 7 -0.000002804 0.000002275 0.000002268 8 7 0.000000385 -0.000000944 -0.000000923 9 7 -0.000000030 0.000001688 0.000001122 10 6 -0.000002910 0.000002535 0.000002267 11 6 -0.000002451 0.000001194 0.000001357 12 6 -0.000001415 -0.000000268 0.000000129 13 6 0.000000014 -0.000000163 -0.000000116 14 6 0.000000866 -0.000001195 -0.000001088 15 6 0.000002405 -0.000001102 -0.000001346 16 6 0.000000480 -0.000001784 -0.000001226 17 6 -0.000000476 -0.000002829 -0.000001743 18 6 -0.000000043 -0.000001571 -0.000000961 19 6 -0.000000104 0.000001189 0.000000697 20 6 -0.000000065 -0.000000871 -0.000000660 21 6 -0.000000836 -0.000001421 -0.000000591 22 6 -0.000000825 -0.000000729 -0.000000276 23 6 0.000000059 0.000000397 0.000000312 24 6 0.000000764 0.000000939 0.000000563 25 6 0.000000784 0.000000310 -0.000000030 26 6 0.000000633 0.000000307 0.000000061 27 6 0.000001277 0.000001494 0.000000717 28 6 0.000001587 0.000001958 0.000000847 29 6 0.000001312 0.000001177 0.000000482 30 6 0.000000543 0.000000029 -0.000000086 31 6 0.000000269 -0.000000373 -0.000000371 32 1 -0.000003172 0.000003135 0.000002859 33 1 -0.000002342 0.000000907 0.000001136 34 1 0.000000586 0.000000511 0.000000122 35 1 0.000000428 -0.000002007 -0.000001411 36 1 -0.000000847 -0.000003471 -0.000002117 37 1 -0.000001474 -0.000002281 -0.000001121 38 1 -0.000001454 -0.000001087 -0.000000379 39 1 0.000001352 0.000001860 0.000000875 40 1 0.000001363 0.000000646 0.000000098 41 1 0.000001589 0.000002093 0.000001001 42 1 0.000001563 0.000001549 0.000000639 43 1 0.000000271 -0.000000575 -0.000000445 44 1 -0.000001904 -0.000001037 -0.000000172 45 1 -0.000001789 -0.000000721 -0.000000052 46 1 0.000002896 -0.000000344 -0.000000920 47 1 0.000002918 -0.000001890 -0.000001964 48 1 0.000002788 -0.000000828 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001452 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 0.000000033 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 93 DE= 1.36D-11 DEPred=-2.40D-11 R=-5.69D-01 Trust test=-5.69D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00300 0.00333 0.00428 0.00847 Eigenvalues --- 0.00896 0.01067 0.01448 0.01579 0.01650 Eigenvalues --- 0.01808 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02283 0.02301 0.02433 Eigenvalues --- 0.02489 0.02574 0.02994 0.03357 0.04523 Eigenvalues --- 0.04806 0.04838 0.05169 0.05527 0.05552 Eigenvalues --- 0.05644 0.06013 0.06285 0.06668 0.06873 Eigenvalues --- 0.07697 0.08426 0.08473 0.09453 0.12549 Eigenvalues --- 0.15069 0.15692 0.15801 0.15916 0.15998 Eigenvalues --- 0.16002 0.16003 0.16003 0.16007 0.16016 Eigenvalues --- 0.16031 0.16049 0.16162 0.16908 0.18472 Eigenvalues --- 0.19436 0.19462 0.20926 0.22053 0.22157 Eigenvalues --- 0.22650 0.22991 0.23409 0.23691 0.23932 Eigenvalues --- 0.24418 0.24678 0.24882 0.25005 0.25040 Eigenvalues --- 0.25101 0.25369 0.25844 0.25945 0.27325 Eigenvalues --- 0.28466 0.29453 0.30255 0.30417 0.30822 Eigenvalues --- 0.31453 0.33307 0.34435 0.34471 0.34540 Eigenvalues --- 0.34669 0.34776 0.34960 0.34992 0.35317 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35509 Eigenvalues --- 0.35771 0.35935 0.36164 0.36501 0.37062 Eigenvalues --- 0.40427 0.41274 0.42096 0.42299 0.42451 Eigenvalues --- 0.43031 0.43786 0.45381 0.45903 0.46430 Eigenvalues --- 0.46564 0.46926 0.47031 0.47227 0.47423 Eigenvalues --- 0.47865 0.48015 0.49146 0.50919 0.52284 Eigenvalues --- 0.52695 0.53923 0.54337 0.55882 0.59378 Eigenvalues --- 0.64324 0.67599 1.27161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.30784313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60932498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 -0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 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0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.103470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980031 6.701042 2 9 0 -2.023374 10.794033 2.825020 3 9 0 2.453620 9.489738 0.045717 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085636 11.151006 5.101072 6 7 0 2.099163 10.864256 5.943965 7 7 0 2.720122 12.465416 4.470019 8 7 0 -0.528353 7.361667 6.474603 9 7 0 3.815263 4.274212 11.918047 10 6 0 3.051933 11.679426 5.526760 11 6 0 1.474371 12.097742 4.227883 12 6 0 -0.145474 10.401979 5.141274 13 6 0 -0.085828 9.166867 4.199561 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373744 7.096062 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201466 7.295579 8.058542 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017584 4.745706 11.214969 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089201 6.422505 10.051705 22 6 0 0.858083 5.859999 10.892430 23 6 0 2.036350 5.324099 10.351619 24 6 0 2.254322 5.359030 8.967173 25 6 0 1.297624 5.920781 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382595 10.608159 0.125778 30 6 0 -0.760674 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019786 11.711734 6.008381 33 1 0 0.825647 12.483179 3.454271 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951530 4.121470 36 1 0 -2.739460 7.102559 8.976078 37 1 0 -0.985710 6.857020 10.482776 38 1 0 0.698349 5.840157 11.965562 39 1 0 3.167670 4.944120 8.553203 40 1 0 1.457896 5.943514 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530385 10.966637 -0.887199 43 1 0 -1.543318 11.551550 0.427778 44 1 0 -0.972219 11.058496 4.867400 45 1 0 -0.283419 10.075677 6.173362 46 1 0 -0.493034 6.482799 3.647098 47 1 0 -2.268696 6.487762 3.597701 48 1 0 -1.344313 7.409101 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410567 3.869598 5.494344 2.822010 0.000000 6 N 5.903555 5.169918 6.066653 3.049077 1.349048 7 N 7.600624 5.291531 5.338552 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620653 13.038712 8.928113 10.060433 10 C 7.186180 5.817392 5.932499 3.982868 2.080086 11 C 6.561685 3.987718 5.025050 3.737042 1.345318 12 C 4.052635 3.007531 5.792424 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245058 17 C 1.715362 6.297670 9.523105 4.945676 5.866514 18 C 2.542094 6.307700 8.759632 4.032417 5.282371 19 C 8.185282 11.505858 12.148090 7.894878 9.063114 20 C 3.980493 7.581795 9.431819 4.690865 5.974306 21 C 4.701271 8.664655 10.770035 6.003697 6.946058 22 C 6.075833 9.885878 11.548677 6.882485 7.847698 23 C 6.760519 10.151415 11.123770 6.684769 7.900946 24 C 6.290487 9.250080 9.833353 5.536744 7.061130 25 C 4.973160 7.935793 8.917137 4.407161 6.050356 26 C 5.253352 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575222 28 C 7.601751 4.083195 1.345368 4.031754 4.576944 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922781 2.347202 3.613452 4.795263 4.638896 31 C 5.590269 1.356292 4.072519 3.683150 3.632079 32 H 7.976576 6.891716 6.553129 4.702679 3.121996 33 H 6.739760 3.371364 4.819671 4.225085 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216568 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209388 10.602738 6.007187 6.785054 37 H 4.427605 8.672834 11.300106 6.506800 7.189682 38 H 6.778052 10.747008 12.589008 7.901573 8.687712 39 H 7.115990 9.694354 9.672116 5.731773 7.401183 40 H 4.910691 7.321559 7.925028 3.572314 5.577166 41 H 6.562664 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988993 6.016784 43 H 7.363402 2.559503 4.513597 5.765325 5.376943 44 H 4.115170 2.312181 6.119314 3.364116 2.073144 45 H 3.468131 3.841207 6.736672 2.722465 2.044615 46 H 4.222890 4.648063 5.540253 2.598878 5.137938 47 H 3.519442 4.381917 6.627875 3.930629 5.937805 48 H 4.645579 3.478846 4.927510 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058882 11.125120 7.617774 0.000000 10 C 1.321489 1.358154 5.688575 9.811647 0.000000 11 C 2.203812 1.321254 5.611510 11.217220 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701950 6.829587 3.157889 10.329813 6.703240 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975140 7.989164 2.304894 7.760507 7.295630 18 C 5.184265 7.302430 1.376093 6.856754 6.486261 19 C 8.127954 10.255573 6.472094 1.163149 8.968466 20 C 5.548382 7.778873 2.454813 5.389979 6.765624 21 C 6.433631 8.692772 3.724317 4.831484 7.614267 22 C 7.146340 9.399260 4.867691 3.508778 8.213959 23 C 7.079880 9.276808 5.075494 2.592391 8.043683 24 C 6.282625 8.422713 4.238720 3.510132 7.240168 25 C 5.466480 7.634797 2.858024 4.833092 6.560802 26 C 3.970481 4.236542 4.396730 11.259696 4.553497 27 C 4.302743 4.256871 5.161150 11.412798 4.605527 28 C 5.370645 4.787572 6.516200 12.722895 5.422555 29 C 6.071532 5.271231 7.188680 13.818818 6.119117 30 C 5.841237 5.250461 6.664541 13.701314 6.079302 31 C 4.860597 4.753976 5.332191 12.487252 5.347595 32 H 2.100277 2.150284 6.310786 9.501722 1.081547 33 H 3.231305 2.149673 6.098000 12.163900 3.146042 34 H 3.220331 4.959842 1.883494 8.088090 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837861 8.880982 3.348658 7.721342 8.147744 37 H 6.795233 9.018900 4.065624 5.637397 8.007512 38 H 7.966397 10.206116 5.828416 3.488495 9.005254 39 H 6.557274 8.569865 4.881158 3.491465 7.384923 40 H 5.086908 7.130970 2.510434 5.649562 6.148247 41 H 4.084768 4.315099 4.907273 10.598839 4.391772 42 H 7.009733 5.978384 8.265160 14.817332 6.928574 43 H 6.645928 5.945736 7.426261 14.618493 6.865296 44 H 3.260384 3.971236 4.055448 10.893031 4.124815 45 H 2.520154 4.199225 2.741640 9.135514 3.756950 46 H 5.585003 6.840562 2.961155 9.583730 6.565428 47 H 6.613384 7.834641 3.474056 10.542415 7.680087 48 H 6.031492 6.810633 4.159031 11.274098 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731519 4.782194 3.914761 4.692835 18 C 6.609503 4.329700 4.227931 3.662466 4.346791 19 C 10.259303 8.881900 8.854027 8.890795 9.230507 20 C 7.305625 5.296644 5.227194 4.916819 5.465517 21 C 8.280698 6.320737 6.463677 6.130274 6.765419 22 C 9.149067 7.396790 7.524682 7.324621 7.873634 23 C 9.148671 7.595585 7.557667 7.515909 7.905026 24 C 8.275230 6.769628 6.534987 6.570471 6.833015 25 C 7.311230 5.579241 5.285939 5.210500 5.525372 26 C 3.187473 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557403 2.528983 3.631940 3.689078 28 C 4.179704 4.690366 3.804121 4.784723 4.699754 29 C 4.498678 5.047432 4.346545 5.135823 5.140762 30 C 4.214218 4.366171 3.844328 4.425913 4.669252 31 C 3.565260 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591205 7.548029 33 H 1.080685 2.849640 3.519115 4.804050 5.818803 34 H 4.338179 2.656876 1.921418 2.480038 3.058315 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685126 5.841083 4.953382 5.698564 37 H 8.522960 6.465631 6.754553 6.299401 7.053923 38 H 9.981546 8.251859 8.484852 8.258926 8.859732 39 H 8.529358 7.239227 6.882663 7.046280 7.166829 40 H 6.775789 5.112810 4.579411 4.582286 4.737609 41 H 3.843120 3.799800 2.721869 3.875349 3.838893 42 H 5.323023 6.092464 5.430840 6.189787 6.112512 43 H 4.883192 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193162 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977924 4.208722 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513044 6.827972 6.574229 11.410093 7.713691 32 H 6.742782 7.899972 7.000936 8.754343 7.067397 33 H 5.678766 7.567953 7.152585 11.175935 7.999191 34 H 2.422470 4.141953 3.118421 7.024999 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846730 42 H 7.644975 10.048182 9.605934 13.832882 10.571234 43 H 6.508796 8.762135 8.637902 13.545657 9.826045 44 H 3.364408 5.084681 4.956138 9.801096 6.064948 45 H 2.554752 3.868042 3.482119 8.045062 4.412431 46 H 2.756353 4.800019 4.171416 8.521420 5.053217 47 H 2.703747 4.533893 4.422267 9.434102 5.598108 48 H 3.435149 5.727507 5.398277 10.192259 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854222 6.653585 27 C 8.631975 9.526707 9.276599 8.065687 6.996279 28 C 10.018290 10.911255 10.636136 9.404690 8.362116 29 C 10.782686 11.776754 11.628587 10.451172 9.325312 30 C 10.267724 11.364906 11.380585 10.295871 9.077234 31 C 8.911595 10.035213 10.113273 9.079622 7.826264 32 H 7.823566 8.251854 7.974936 7.226905 6.743080 33 H 9.005268 9.959607 10.014571 9.120675 8.074650 34 H 5.036443 5.925842 5.772512 4.664961 3.476273 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577512 7.315492 6.349725 42 H 11.861393 12.843084 12.665591 11.468473 10.366052 43 H 11.001887 12.151931 12.250624 11.211184 9.959046 44 H 7.010645 8.165498 8.485956 7.726747 6.498273 45 H 5.331503 6.429975 6.739188 6.040884 4.859229 46 H 6.417609 7.396501 7.258854 6.092127 4.864811 47 H 6.812387 7.961401 8.093388 7.110763 5.799140 48 H 7.819729 8.912246 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430780 6.214713 7.003718 7.075301 33 H 3.018900 3.481512 3.849917 3.845889 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271949 8.291980 9.588567 10.018198 9.197054 37 H 8.273268 9.076840 10.449948 11.100033 10.460158 38 H 9.978321 10.545632 11.931051 12.767696 12.311538 39 H 8.080983 8.106284 9.389785 10.528983 10.516375 40 H 5.844072 6.074342 7.418288 8.428341 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023863 45 H 3.453018 4.466089 5.684564 6.107405 5.411576 46 H 3.330379 3.686407 4.788431 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968312 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954911 4.911313 0.000000 35 H 2.820579 7.100367 4.726620 3.485011 0.000000 36 H 7.826839 8.702823 8.494199 5.181383 5.218364 37 H 9.080478 8.285135 9.183385 5.565426 6.814447 38 H 10.967230 8.999743 10.797594 6.948145 8.936908 39 H 9.378612 7.280303 9.397957 4.963867 8.061430 40 H 7.076252 6.399013 7.495876 2.707352 5.603927 41 H 3.371094 5.068179 4.058582 3.174318 4.530462 42 H 3.392060 7.764027 4.608193 6.933762 6.070016 43 H 2.137565 7.881428 3.954692 6.553470 4.571054 44 H 2.792004 5.162235 2.694249 3.639104 2.571644 45 H 4.094197 4.606678 3.797308 2.549806 3.052567 46 H 4.261729 7.299518 6.146598 2.623860 3.063630 47 H 4.435728 8.523278 6.748375 3.873246 2.518947 48 H 3.082648 7.767280 5.619031 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737231 9.999360 7.254160 5.385813 42 H 11.086354 12.184574 13.838443 11.504225 9.449546 43 H 9.710701 11.110919 13.067729 11.483644 9.191319 44 H 5.971082 7.013205 8.966926 8.252843 6.073559 45 H 4.767262 5.424391 7.242450 6.626201 4.571432 46 H 5.816232 6.863619 8.427884 6.311747 3.970353 47 H 5.433832 7.013320 8.901901 7.516243 5.117649 48 H 6.732678 8.112855 9.909473 8.021033 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503276 0.000000 45 H 4.540850 7.162934 6.064427 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928890 6.018018 4.917784 4.842364 48 H 3.562236 5.191762 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371028360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827118790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003236 -0.000002116 2 9 -0.000000390 -0.000001537 -0.000000941 3 9 0.000002372 0.000003047 0.000001413 4 8 0.000000676 0.000000870 0.000000264 5 7 -0.000002048 0.000000913 0.000000814 6 7 -0.000002313 0.000001555 0.000001707 7 7 -0.000003074 0.000002475 0.000002273 8 7 0.000000369 -0.000000983 -0.000000630 9 7 -0.000000021 0.000001696 0.000001125 10 6 -0.000002741 0.000002139 0.000002248 11 6 -0.000002497 0.000001227 0.000001486 12 6 -0.000001568 -0.000000555 0.000000056 13 6 0.000000231 0.000000011 -0.000000141 14 6 0.000000819 -0.000001398 -0.000000995 15 6 0.000002488 -0.000001016 -0.000001243 16 6 0.000000374 -0.000001685 -0.000001255 17 6 -0.000000376 -0.000002776 -0.000001824 18 6 0.000000014 -0.000001645 -0.000001017 19 6 0.000000073 0.000001058 0.000000844 20 6 -0.000000031 -0.000000894 -0.000000530 21 6 -0.000000817 -0.000001333 -0.000000858 22 6 -0.000000807 -0.000000692 -0.000000282 23 6 -0.000000171 0.000000526 0.000000294 24 6 0.000000712 0.000000952 0.000000318 25 6 0.000000679 0.000000255 0.000000073 26 6 0.000000555 0.000000326 0.000000114 27 6 0.000001376 0.000001512 0.000000638 28 6 0.000001536 0.000001917 0.000001002 29 6 0.000001330 0.000001212 0.000000423 30 6 0.000000616 0.000000018 -0.000000144 31 6 0.000000109 -0.000000356 -0.000000206 32 1 -0.000003114 0.000003177 0.000002855 33 1 -0.000002298 0.000000851 0.000001192 34 1 0.000000543 0.000000441 0.000000289 35 1 0.000000385 -0.000001979 -0.000001426 36 1 -0.000000767 -0.000003499 -0.000002108 37 1 -0.000001471 -0.000002239 -0.000001130 38 1 -0.000001429 -0.000001078 -0.000000359 39 1 0.000001358 0.000001820 0.000000902 40 1 0.000001342 0.000000636 0.000000102 41 1 0.000001577 0.000002103 0.000000992 42 1 0.000001547 0.000001548 0.000000661 43 1 0.000000263 -0.000000578 -0.000000455 44 1 -0.000001906 -0.000001008 -0.000000275 45 1 -0.000001788 -0.000000685 0.000000013 46 1 0.000002858 -0.000000345 -0.000000937 47 1 0.000002884 -0.000001934 -0.000001985 48 1 0.000002790 -0.000000833 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001452 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 0.000000046 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 94 DE= -3.23D-11 DEPred=-1.10D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00316 0.00351 0.00455 0.00842 Eigenvalues --- 0.00889 0.01059 0.01442 0.01581 0.01650 Eigenvalues --- 0.01808 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02243 0.02282 0.02302 0.02432 Eigenvalues --- 0.02489 0.02579 0.02992 0.03356 0.04521 Eigenvalues --- 0.04817 0.04846 0.05171 0.05526 0.05547 Eigenvalues --- 0.05644 0.06011 0.06319 0.06659 0.06869 Eigenvalues --- 0.07624 0.08429 0.08470 0.09451 0.12536 Eigenvalues --- 0.15022 0.15688 0.15781 0.15909 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16017 Eigenvalues --- 0.16030 0.16047 0.16160 0.16877 0.18477 Eigenvalues --- 0.19419 0.19453 0.20975 0.22053 0.22164 Eigenvalues --- 0.22680 0.22991 0.23403 0.23694 0.23938 Eigenvalues --- 0.24412 0.24679 0.24885 0.25002 0.25040 Eigenvalues --- 0.25105 0.25357 0.25844 0.25954 0.27300 Eigenvalues --- 0.28436 0.29444 0.30257 0.30407 0.30809 Eigenvalues --- 0.31401 0.33306 0.34432 0.34470 0.34538 Eigenvalues --- 0.34670 0.34768 0.34958 0.34984 0.35316 Eigenvalues --- 0.35362 0.35389 0.35426 0.35432 0.35508 Eigenvalues --- 0.35767 0.35935 0.36157 0.36499 0.37057 Eigenvalues --- 0.40473 0.41266 0.42067 0.42304 0.42447 Eigenvalues --- 0.43014 0.43788 0.45381 0.45874 0.46434 Eigenvalues --- 0.46552 0.46923 0.47025 0.47224 0.47416 Eigenvalues --- 0.47867 0.48005 0.49084 0.50909 0.52272 Eigenvalues --- 0.52693 0.53919 0.54335 0.55855 0.59384 Eigenvalues --- 0.64244 0.67573 1.27120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.81010005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54040549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.329059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023376 10.794022 2.825017 3 9 0 2.453635 9.489757 0.045727 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085627 11.151010 5.101072 6 7 0 2.099160 10.864260 5.943957 7 7 0 2.720098 12.465440 4.470023 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274197 11.918044 10 6 0 3.051922 11.679440 5.526754 11 6 0 1.474348 12.097758 4.227892 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373734 7.096054 3.443590 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745693 11.214967 20 6 0 0.113074 6.454864 8.663755 21 6 0 -0.089181 6.422545 10.051707 22 6 0 0.858102 5.860036 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254299 5.358980 8.967166 25 6 0 1.297604 5.920736 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732621 29 6 0 0.382603 10.608167 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019778 11.711751 6.008369 33 1 0 0.825617 12.483198 3.454287 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739453 7.102571 8.976082 37 1 0 -0.985671 6.857095 10.482780 38 1 0 0.698384 5.840225 11.965568 39 1 0 3.167630 4.944036 8.553194 40 1 0 1.457859 5.943438 7.062751 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530395 10.966648 -0.887193 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972227 11.058487 4.867399 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493024 6.482792 3.647101 47 1 0 -2.268686 6.487751 3.597696 48 1 0 -1.344298 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869596 5.494336 2.822014 0.000000 6 N 5.903549 5.169916 6.066632 3.049075 1.349048 7 N 7.600611 5.291525 5.338548 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038711 8.928113 10.060444 10 C 7.186173 5.817387 5.932479 3.982873 2.080086 11 C 6.561670 3.987714 5.025054 3.737055 1.345318 12 C 4.052622 3.007532 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744857 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198232 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505858 12.148090 7.894878 9.063124 20 C 3.980492 7.581793 9.431819 4.690863 5.974308 21 C 4.701271 8.664640 10.770020 6.003681 6.946030 22 C 6.075833 9.885866 11.548663 6.882472 7.847677 23 C 6.760517 10.151414 11.123770 6.684768 7.900954 24 C 6.290485 9.250091 9.833368 5.536759 7.061167 25 C 4.973157 7.935805 8.917152 4.407179 6.050394 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976572 6.891711 6.553103 4.702681 3.121997 33 H 6.739742 3.371358 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672806 11.300080 6.506773 7.189628 38 H 6.778053 10.746988 12.588987 7.901553 8.687674 39 H 7.115987 9.694375 9.672143 5.731799 7.401243 40 H 4.910686 7.321582 7.925060 3.572353 5.577234 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115153 2.312182 6.119311 3.364116 2.073144 45 H 3.468119 3.841209 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540265 2.598877 5.137940 47 H 3.519455 4.381915 6.627883 3.930628 5.937805 48 H 4.645586 3.478848 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058898 11.125145 7.617773 0.000000 10 C 1.321489 1.358154 5.688585 9.811672 0.000000 11 C 2.203812 1.321254 5.611518 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701947 6.829592 3.157885 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989155 2.304894 7.760505 7.295625 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127969 10.255595 6.472093 1.163149 8.968488 20 C 5.548388 7.778881 2.454813 5.389979 6.765634 21 C 6.433605 8.692745 3.724313 4.831485 7.614241 22 C 7.146320 9.399241 4.867687 3.508779 8.213941 23 C 7.079893 9.276827 5.075493 2.592391 8.043703 24 C 6.282672 8.422768 4.238722 3.510132 7.240224 25 C 5.466528 7.634850 2.858028 4.833092 6.560857 26 C 3.970472 4.236543 4.396730 11.259697 4.553490 27 C 4.302728 4.256872 5.161152 11.412798 4.605515 28 C 5.370627 4.787567 6.516202 12.722895 5.422538 29 C 6.071516 5.271222 7.188681 13.818818 6.119100 30 C 5.841226 5.250451 6.664542 13.701314 6.079289 31 C 4.860589 4.753971 5.332190 12.487253 5.347586 32 H 2.100277 2.150284 6.310797 9.501753 1.081547 33 H 3.231305 2.149673 6.098006 12.163915 3.146042 34 H 3.220335 4.959857 1.883494 8.088090 4.327519 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837855 8.880970 3.348658 7.721338 8.147737 37 H 6.795180 9.018841 4.065616 5.637398 8.007457 38 H 7.966360 10.206076 5.828411 3.488495 9.005215 39 H 6.557346 8.569952 4.881162 3.491464 7.385011 40 H 5.086988 7.131058 2.510440 5.649563 6.148336 41 H 4.084752 4.315104 4.907274 10.598839 4.391761 42 H 7.009716 5.978373 8.265161 14.817332 6.928555 43 H 6.645918 5.945725 7.426261 14.618493 6.865283 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840573 2.961149 9.583719 6.565431 47 H 6.613384 7.834646 3.474054 10.542409 7.680088 48 H 6.031486 6.810636 4.159027 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914760 4.692840 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259319 8.881902 8.854027 8.890793 9.230500 20 C 7.305628 5.296641 5.227192 4.916818 5.465514 21 C 8.280670 6.320710 6.463661 6.130268 6.765420 22 C 9.149046 7.396770 7.524669 7.324616 7.873633 23 C 9.148684 7.595586 7.557666 7.515907 7.905020 24 C 8.275274 6.769651 6.535000 6.570472 6.833004 25 C 7.311274 5.579266 5.285954 5.210503 5.525361 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784725 4.699760 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214214 4.366170 3.844328 4.425914 4.669257 31 C 3.565259 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818812 34 H 4.338192 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685113 5.841078 4.953383 5.698571 37 H 8.522902 6.465584 6.754524 6.299391 7.053928 38 H 9.981506 8.251826 8.484832 8.258919 8.859734 39 H 8.529430 7.239266 6.882686 7.046285 7.166814 40 H 6.775865 5.112857 4.579443 4.582293 4.737591 41 H 3.843130 3.799798 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883186 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742786 7.899970 7.000943 8.754372 7.067410 33 H 5.678764 7.567937 7.152581 11.175948 7.999193 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364402 5.084666 4.956130 9.801098 6.064943 45 H 2.554751 3.868029 3.482112 8.045064 4.412428 46 H 2.756352 4.800022 4.171413 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854235 6.653600 27 C 8.631960 9.526694 9.276599 8.065701 6.996294 28 C 10.018275 10.911242 10.636135 9.404704 8.362131 29 C 10.782671 11.776740 11.628586 10.451185 9.325326 30 C 10.267708 11.364893 11.380584 10.295883 9.077247 31 C 8.911580 10.035200 10.113272 9.079634 7.826277 32 H 7.823543 8.251839 7.974961 7.226970 6.743141 33 H 9.005238 9.959585 10.014581 9.120715 8.074690 34 H 5.036429 5.925830 5.772511 4.664974 3.476289 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959399 8.577511 7.315507 6.349741 42 H 11.861378 12.843071 12.665591 11.468486 10.366066 43 H 11.001872 12.151918 12.250623 11.211196 9.959058 44 H 7.010619 8.165478 8.485956 7.726767 6.498294 45 H 5.331475 6.429953 6.739189 6.040907 4.859255 46 H 6.417608 7.396499 7.258845 6.092112 4.864796 47 H 6.812398 7.961408 8.093384 7.110747 5.799124 48 H 7.819728 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214691 7.003697 7.075285 33 H 3.018913 3.481531 3.849934 3.845900 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273240 9.076813 10.449921 11.100005 10.460131 38 H 9.978300 10.545611 11.931029 12.767674 12.311517 39 H 8.081007 8.106310 9.389811 10.529008 10.516398 40 H 5.844102 6.074374 7.418319 8.428369 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954919 4.911328 0.000000 35 H 2.820579 7.100367 4.726618 3.485012 0.000000 36 H 7.826834 8.702819 8.494179 5.181379 5.218364 37 H 9.080451 8.285081 9.183328 5.565402 6.814437 38 H 10.967209 8.999705 10.797554 6.948127 8.936902 39 H 9.378635 7.280402 9.398023 4.963890 8.061436 40 H 7.076278 6.399108 7.495945 2.707390 5.603934 41 H 3.371094 5.068163 4.058603 3.174318 4.530464 42 H 3.392060 7.764003 4.608202 6.933762 6.070016 43 H 2.137565 7.881413 3.954690 6.553470 4.571053 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094197 4.606681 3.797304 2.549808 3.052571 46 H 4.261734 7.299520 6.146614 2.623855 3.063630 47 H 4.435728 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737205 9.999339 7.254188 5.385848 42 H 11.086352 12.184546 13.838421 11.504250 9.449573 43 H 9.710697 11.110892 13.067708 11.483666 9.191344 44 H 5.971066 7.013157 8.966894 8.252878 6.073599 45 H 4.767248 5.424340 7.242416 6.626239 4.571480 46 H 5.816237 6.863622 8.427884 6.311727 3.970329 47 H 5.433845 7.013339 8.901914 7.516219 5.117619 48 H 6.732684 8.112857 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503275 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371766672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827857024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000023 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000003200 -0.000002022 2 9 -0.000000477 -0.000001515 -0.000000892 3 9 0.000002356 0.000003034 0.000001440 4 8 0.000000717 0.000000830 0.000000467 5 7 -0.000002165 0.000000726 0.000001190 6 7 -0.000002404 0.000001458 0.000001411 7 7 -0.000002745 0.000002359 0.000002227 8 7 0.000000381 -0.000000958 -0.000000845 9 7 -0.000000086 0.000001723 0.000001070 10 6 -0.000002921 0.000002437 0.000002335 11 6 -0.000002496 0.000001136 0.000001414 12 6 -0.000001397 -0.000000263 0.000000130 13 6 0.000000062 -0.000000113 -0.000000115 14 6 0.000000844 -0.000001214 -0.000001102 15 6 0.000002427 -0.000001105 -0.000001344 16 6 0.000000530 -0.000001805 -0.000001152 17 6 -0.000000445 -0.000002838 -0.000001740 18 6 -0.000000016 -0.000001546 -0.000001088 19 6 0.000000174 0.000001021 0.000000944 20 6 -0.000000068 -0.000000878 -0.000000632 21 6 -0.000000850 -0.000001398 -0.000000664 22 6 -0.000000980 -0.000000661 -0.000000217 23 6 -0.000000045 0.000000460 0.000000236 24 6 0.000000777 0.000000957 0.000000360 25 6 0.000000726 0.000000326 -0.000000038 26 6 0.000000613 0.000000319 0.000000064 27 6 0.000001257 0.000001496 0.000000735 28 6 0.000001616 0.000001942 0.000000844 29 6 0.000001282 0.000001188 0.000000479 30 6 0.000000536 0.000000027 -0.000000077 31 6 0.000000289 -0.000000381 -0.000000355 32 1 -0.000003151 0.000003150 0.000002855 33 1 -0.000002348 0.000000911 0.000001110 34 1 0.000000584 0.000000510 0.000000127 35 1 0.000000417 -0.000002006 -0.000001416 36 1 -0.000000845 -0.000003476 -0.000002117 37 1 -0.000001470 -0.000002298 -0.000001128 38 1 -0.000001442 -0.000001114 -0.000000344 39 1 0.000001394 0.000001858 0.000000892 40 1 0.000001368 0.000000661 0.000000124 41 1 0.000001592 0.000002092 0.000001000 42 1 0.000001566 0.000001550 0.000000634 43 1 0.000000275 -0.000000575 -0.000000446 44 1 -0.000001900 -0.000001042 -0.000000178 45 1 -0.000001792 -0.000000720 -0.000000068 46 1 0.000002884 -0.000000340 -0.000000923 47 1 0.000002906 -0.000001897 -0.000001963 48 1 0.000002786 -0.000000828 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000046 Search for a local minimum. Step number 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 95 DE= 5.00D-11 DEPred=-1.33D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00275 0.00332 0.00420 0.00848 Eigenvalues --- 0.00898 0.01075 0.01447 0.01585 0.01650 Eigenvalues --- 0.01808 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02241 0.02243 0.02283 0.02304 0.02434 Eigenvalues --- 0.02489 0.02574 0.02995 0.03357 0.04524 Eigenvalues --- 0.04802 0.04835 0.05169 0.05528 0.05555 Eigenvalues --- 0.05644 0.06016 0.06283 0.06674 0.06878 Eigenvalues --- 0.07758 0.08426 0.08484 0.09454 0.12557 Eigenvalues --- 0.15099 0.15709 0.15804 0.15916 0.15998 Eigenvalues --- 0.16002 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16030 0.16056 0.16166 0.16916 0.18470 Eigenvalues --- 0.19448 0.19479 0.20884 0.22053 0.22163 Eigenvalues --- 0.22644 0.22991 0.23414 0.23693 0.23939 Eigenvalues --- 0.24427 0.24680 0.24890 0.25006 0.25040 Eigenvalues --- 0.25102 0.25365 0.25846 0.25955 0.27353 Eigenvalues --- 0.28491 0.29470 0.30256 0.30427 0.30839 Eigenvalues --- 0.31486 0.33308 0.34439 0.34471 0.34542 Eigenvalues --- 0.34669 0.34784 0.34960 0.34994 0.35317 Eigenvalues --- 0.35362 0.35388 0.35426 0.35431 0.35509 Eigenvalues --- 0.35772 0.35935 0.36170 0.36500 0.37064 Eigenvalues --- 0.40520 0.41364 0.42102 0.42308 0.42474 Eigenvalues --- 0.43045 0.43806 0.45383 0.45903 0.46431 Eigenvalues --- 0.46510 0.46921 0.47050 0.47232 0.47425 Eigenvalues --- 0.47869 0.48014 0.49177 0.50941 0.52296 Eigenvalues --- 0.52708 0.53907 0.54346 0.55891 0.59400 Eigenvalues --- 0.64387 0.67605 1.27230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.09337755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62457027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00071 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000044 0.000004 NO Predicted change in Energy=-2.774056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.980026 6.701040 2 9 0 -2.023371 10.794043 2.825025 3 9 0 2.453606 9.489722 0.045706 4 8 0 1.048726 8.394755 4.496550 5 7 0 1.085644 11.151004 5.101073 6 7 0 2.099165 10.864255 5.943973 7 7 0 2.720140 12.465400 4.470017 8 7 0 -0.528353 7.361673 6.474604 9 7 0 3.815266 4.274222 11.918052 10 6 0 3.051941 11.679417 5.526767 11 6 0 1.474388 12.097731 4.227878 12 6 0 -0.145470 10.401983 5.141274 13 6 0 -0.085828 9.166870 4.199561 14 6 0 -1.387695 8.318540 4.368464 15 6 0 -1.373750 7.096069 3.443592 16 6 0 -1.518343 7.871270 5.796142 17 6 0 -2.201468 7.295572 8.058540 18 6 0 -0.887478 7.036879 7.762693 19 6 0 3.017587 4.745714 11.214973 20 6 0 0.113072 6.454867 8.663756 21 6 0 -0.089217 6.422478 10.051703 22 6 0 0.858068 5.859974 10.892429 23 6 0 2.036352 5.324105 10.351621 24 6 0 2.254339 5.359065 8.967178 25 6 0 1.297640 5.920814 8.135317 26 6 0 0.057070 9.646513 2.764077 27 6 0 1.197628 9.329734 2.026550 28 6 0 1.341919 9.809615 0.732608 29 6 0 0.382586 10.608153 0.125773 30 6 0 -0.760678 10.930801 0.851131 31 6 0 -0.902510 10.449409 2.143536 32 1 0 4.019792 11.711723 6.008393 33 1 0 0.825671 12.483166 3.454259 34 1 0 0.860966 7.951818 5.348072 35 1 0 -2.244082 8.951538 4.121474 36 1 0 -2.739465 7.102548 8.976074 37 1 0 -0.985739 6.856966 10.482772 38 1 0 0.698322 5.840109 11.965559 39 1 0 3.167699 4.944180 8.553211 40 1 0 1.457924 5.943567 7.062767 41 1 0 1.969158 8.714682 2.472964 42 1 0 0.530375 10.966629 -0.887205 43 1 0 -1.543321 11.551554 0.427780 44 1 0 -0.972212 11.058503 4.867401 45 1 0 -0.283416 10.075681 6.173362 46 1 0 -0.493040 6.482804 3.647095 47 1 0 -2.268702 6.487769 3.597705 48 1 0 -1.344323 7.409108 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887543 0.000000 3 F 8.733282 5.428553 0.000000 4 O 4.625052 4.241268 4.794022 0.000000 5 N 5.410576 3.869598 5.494352 2.822007 0.000000 6 N 5.903560 5.169919 6.066673 3.049080 1.349047 7 N 7.600633 5.291534 5.338560 4.400509 2.190307 8 N 2.553942 5.228352 7.399419 2.732606 4.341729 9 N 9.345733 12.620653 13.038717 8.928114 10.060426 10 C 7.186187 5.817395 5.932519 3.982866 2.080086 11 C 6.561696 3.987721 5.025051 3.737031 1.345318 12 C 4.052645 3.007529 5.792428 2.422961 1.441628 13 C 4.016809 2.879429 4.879289 1.404129 2.474239 14 C 2.853412 2.985700 5.900296 2.440976 3.831054 15 C 3.744844 3.805213 5.650120 2.943416 5.023780 16 C 1.736077 4.198236 7.173791 2.924520 4.245059 17 C 1.715362 6.297673 9.523104 4.945679 5.866522 18 C 2.542095 6.307701 8.759632 4.032419 5.282373 19 C 8.185284 11.505857 12.148094 7.894879 9.063107 20 C 3.980493 7.581795 9.431820 4.690866 5.974305 21 C 4.701270 8.664664 10.770046 6.003709 6.946078 22 C 6.075833 9.885885 11.548688 6.882495 7.847713 23 C 6.760519 10.151414 11.123774 6.684770 7.900940 24 C 6.290489 9.250072 9.833346 5.536735 7.061103 25 C 4.973161 7.935784 8.917127 4.407150 6.050328 26 C 5.253355 2.376715 3.627328 2.356214 2.963614 27 C 6.423285 3.627202 2.350919 2.645233 3.575228 28 C 7.601750 4.083195 1.345367 4.031755 4.576952 29 C 7.845740 3.620655 2.355085 4.944346 5.053967 30 C 6.922782 2.347202 3.613452 4.795263 4.638901 31 C 5.590272 1.356292 4.072519 3.683151 3.632082 32 H 7.976580 6.891719 6.553156 4.702678 3.121996 33 H 6.739775 3.371366 4.819659 4.225071 2.134065 34 H 4.087425 4.771101 5.746019 0.978027 3.216563 35 H 2.857148 2.263695 6.242579 3.360547 4.109056 36 H 2.451841 7.209392 10.602738 6.007190 6.785064 37 H 4.427603 8.672851 11.300125 6.506820 7.189720 38 H 6.778051 10.747019 12.589026 7.901588 8.687738 39 H 7.115993 9.694340 9.672100 5.731755 7.401140 40 H 4.910694 7.321543 7.925007 3.572288 5.577118 41 H 6.562663 4.515304 2.593638 2.245984 3.690964 42 H 8.884603 4.509108 2.598153 5.988993 6.016792 43 H 7.363404 2.559503 4.513597 5.765325 5.376947 44 H 4.115183 2.312179 6.119317 3.364116 2.073145 45 H 3.468141 3.841204 6.736675 2.722464 2.044615 46 H 4.222886 4.648063 5.540242 2.598879 5.137936 47 H 3.519431 4.381919 6.627867 3.930629 5.937804 48 H 4.645573 3.478846 4.927502 3.332815 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410612 6.373312 0.000000 9 N 9.058872 11.125103 7.617775 0.000000 10 C 1.321489 1.358154 5.688569 9.811631 0.000000 11 C 2.203812 1.321254 5.611505 11.217209 2.085850 12 C 2.428251 3.594440 3.341834 9.957992 3.464661 13 C 3.270823 4.338998 2.937752 9.936380 4.233197 14 C 4.595768 5.837900 2.467770 10.021157 5.687489 15 C 5.701953 6.829583 3.157892 10.329820 6.703241 16 C 4.697465 6.389787 1.303871 8.880536 5.955001 17 C 5.975143 7.989171 2.304894 7.760508 7.295634 18 C 5.184263 7.302429 1.376094 6.856755 6.486258 19 C 8.127945 10.255557 6.472096 1.163149 8.968450 20 C 5.548378 7.778867 2.454814 5.389980 6.765617 21 C 6.433649 8.692791 3.724320 4.831485 7.614284 22 C 7.146353 9.399273 4.867693 3.508779 8.213971 23 C 7.079871 9.276795 5.075495 2.592391 8.043670 24 C 6.282593 8.422674 4.238719 3.510133 7.240128 25 C 5.466447 7.634759 2.858022 4.833093 6.560763 26 C 3.970489 4.236543 4.396729 11.259698 4.553504 27 C 4.302758 4.256874 5.161150 11.412802 4.605540 28 C 5.370662 4.787579 6.516200 12.722899 5.422572 29 C 6.071546 5.271240 7.188679 13.818821 6.119133 30 C 5.841247 5.250469 6.664541 13.701315 6.079314 31 C 4.860604 4.753981 5.332190 12.487253 5.347603 32 H 2.100277 2.150284 6.310778 9.501702 1.081547 33 H 3.231305 2.149673 6.097996 12.163890 3.146042 34 H 3.220330 4.959832 1.883495 8.088092 4.327505 35 H 5.083678 6.091979 3.317924 10.926097 6.120787 36 H 6.837866 8.880992 3.348658 7.721344 8.147750 37 H 6.795270 9.018941 4.065629 5.637396 8.007551 38 H 7.966424 10.206144 5.828419 3.488495 9.005281 39 H 6.557224 8.569804 4.881156 3.491466 7.384862 40 H 5.086852 7.130908 2.510429 5.649563 6.148184 41 H 4.084785 4.315099 4.907272 10.598843 4.391785 42 H 7.009748 5.978396 8.265159 14.817335 6.928592 43 H 6.645936 5.945746 7.426261 14.618494 6.865307 44 H 3.260382 3.971239 4.055449 10.893029 4.124815 45 H 2.520150 4.199225 2.741638 9.135512 3.756948 46 H 5.585006 6.840554 2.961160 9.583739 6.565428 47 H 6.613385 7.834638 3.474057 10.542420 7.680086 48 H 6.031498 6.810631 4.159034 11.274106 6.881871 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320394 1.554312 0.000000 14 C 4.742738 2.545800 1.563026 0.000000 15 C 5.808926 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952650 2.505943 1.501793 2.481197 17 C 7.158674 4.731528 4.782197 3.914760 4.692831 18 C 6.609504 4.329704 4.227933 3.662466 4.346792 19 C 10.259293 8.881899 8.854028 8.890797 9.230513 20 C 7.305622 5.296646 5.227195 4.916820 5.465519 21 C 8.280718 6.320755 6.463688 6.130277 6.765418 22 C 9.149082 7.396805 7.524692 7.324624 7.873634 23 C 9.148663 7.595585 7.557667 7.515910 7.905031 24 C 8.275198 6.769612 6.534978 6.570470 6.833024 25 C 7.311198 5.579224 5.285929 5.210498 5.525381 26 C 3.187471 2.502563 1.520227 2.534742 3.002292 27 C 3.547428 3.557406 2.528984 3.631938 3.689072 28 C 4.179705 4.690369 3.804122 4.784720 4.699747 29 C 4.498681 5.047435 4.346545 5.135820 5.140756 30 C 4.214222 4.366172 3.844328 4.425912 4.669249 31 C 3.565262 3.092214 2.557169 3.118703 3.627272 32 H 3.130226 4.451598 5.157932 6.591205 7.548031 33 H 1.080685 2.849641 3.519108 4.804047 5.818795 34 H 4.338169 2.656875 1.921418 2.480039 3.058318 35 H 4.872050 2.747354 2.170375 1.093202 2.158650 36 H 8.077981 5.685136 5.841087 4.953382 5.698560 37 H 8.523000 6.465663 6.754572 6.299407 7.053920 38 H 9.981574 8.251881 8.484866 8.258931 8.859731 39 H 8.529308 7.239200 6.882647 7.046278 7.166840 40 H 6.775736 5.112776 4.579389 4.582282 4.737623 41 H 3.843115 3.799804 2.721869 3.875346 3.838888 42 H 5.323028 6.092466 5.430840 6.189784 6.112506 43 H 4.883198 5.049012 4.694394 5.099568 5.382864 44 H 2.734014 1.090654 2.193162 2.815841 4.229580 45 H 3.311112 1.091195 2.181942 2.750388 4.185518 46 H 5.977916 4.208722 2.770424 2.165803 1.092317 47 H 6.773442 4.712939 3.507813 2.173008 1.093032 48 H 5.769022 4.234073 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727062 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226833 0.000000 21 C 4.717118 3.032590 2.500855 3.717117 1.402984 22 C 5.972000 4.410514 3.771908 2.451353 2.424025 23 C 6.314768 5.206153 4.264379 1.429242 2.797591 24 C 5.531706 4.942662 3.759902 2.451801 2.424432 25 C 4.147985 3.760268 2.481772 3.717977 1.402733 26 C 3.850563 6.217657 5.717388 10.207846 6.707903 27 C 4.869645 7.216410 6.519830 10.428452 7.313934 28 C 6.130061 8.517352 7.879109 11.761417 8.698707 29 C 6.577016 8.976598 8.525820 12.817245 9.498399 30 C 5.864121 8.199848 7.934002 12.646731 9.046245 31 C 4.513045 6.827975 6.574230 11.410094 7.713692 32 H 6.742779 7.899974 7.000932 8.754323 7.067387 33 H 5.678767 7.567965 7.152588 11.175926 7.999190 34 H 2.422470 4.141956 3.118423 7.025001 3.714023 35 H 2.120894 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611428 2.941769 37 H 4.824623 2.747231 2.727793 4.584770 2.162842 38 H 6.863011 5.078578 4.648774 2.672091 3.409156 39 H 6.174810 5.882322 4.631282 2.673368 3.409566 40 H 3.765440 4.026243 2.680697 4.594367 2.152491 41 H 4.890553 7.113835 6.241524 9.657879 6.846731 42 H 7.644973 10.048182 9.605934 13.832885 10.571235 43 H 6.508796 8.762137 8.637903 13.545658 9.826045 44 H 3.364413 5.084692 4.956143 9.801095 6.064950 45 H 2.554754 3.868052 3.482123 8.045061 4.412433 46 H 2.756354 4.800017 4.171417 8.521429 5.053221 47 H 2.703745 4.533885 4.422264 9.434107 5.598107 48 H 3.435149 5.727503 5.398278 10.192266 6.504681 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970276 9.002754 8.953859 7.854213 6.653576 27 C 8.631986 9.526718 9.276601 8.065679 6.996269 28 C 10.018302 10.911266 10.636139 9.404682 8.362107 29 C 10.782697 11.776764 11.628588 10.451164 9.325302 30 C 10.267734 11.364915 11.380586 10.295863 9.077225 31 C 8.911606 10.035221 10.113274 9.079614 7.826255 32 H 7.823582 8.251865 7.974919 7.226860 6.743038 33 H 9.005288 9.959622 10.014564 9.120646 8.074622 34 H 5.036454 5.925851 5.772513 4.664953 3.476262 35 H 6.797588 8.063928 8.384219 7.524792 6.151424 36 H 2.939947 4.261297 5.278581 5.289413 4.289707 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180977 8.959423 8.577515 7.315484 6.349715 42 H 11.861404 12.843095 12.665593 11.468465 10.366043 43 H 11.001897 12.151939 12.250624 11.211176 9.959037 44 H 7.010663 8.165512 8.485956 7.726733 6.498258 45 H 5.331523 6.429989 6.739187 6.040867 4.859210 46 H 6.417609 7.396504 7.258862 6.092139 4.864823 47 H 6.812379 7.961395 8.093392 7.110774 5.799151 48 H 7.819730 8.912248 8.891421 7.766888 6.490531 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397507 1.386423 32 H 5.522123 5.430797 6.214735 7.003738 7.075315 33 H 3.018890 3.481499 3.849906 3.845883 3.420909 34 H 3.193003 3.611718 4.998523 5.878552 5.632632 35 H 2.760583 4.046864 5.008004 5.060571 4.100380 36 H 7.271951 8.291981 9.588568 10.018198 9.197055 37 H 8.273287 9.076859 10.449968 11.100052 10.460177 38 H 9.978336 10.545648 11.931068 12.767712 12.311553 39 H 8.080967 8.106268 9.389769 10.528968 10.516360 40 H 5.844052 6.074321 7.418268 8.428322 8.269167 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734430 3.970803 4.900146 4.951901 4.023864 45 H 3.453019 4.466092 5.684567 6.107406 5.411576 46 H 3.330375 3.686399 4.788421 5.494082 5.260582 47 H 4.010214 4.749815 5.681552 6.005099 5.436758 48 H 2.665496 3.207384 3.968306 4.286386 3.889945 31 32 33 34 35 31 C 0.000000 32 H 6.384326 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429092 4.954906 4.911302 0.000000 35 H 2.820579 7.100367 4.726621 3.485011 0.000000 36 H 7.826842 8.702827 8.494214 5.181386 5.218363 37 H 9.080497 8.285172 9.183426 5.565443 6.814454 38 H 10.967244 8.999770 10.797622 6.948158 8.936912 39 H 9.378597 7.280234 9.397910 4.963852 8.061426 40 H 7.076234 6.398946 7.495827 2.707325 5.603922 41 H 3.371094 5.068196 4.058567 3.174318 4.530460 42 H 3.392060 7.764050 4.608188 6.933762 6.070013 43 H 2.137565 7.881441 3.954693 6.553470 4.571053 44 H 2.792005 5.162235 2.694256 3.639104 2.571646 45 H 4.094196 4.606674 3.797311 2.549805 3.052565 46 H 4.261726 7.299519 6.146586 2.623863 3.063630 47 H 4.435727 8.523279 6.748370 3.873248 2.518947 48 H 3.082646 7.767286 5.619023 3.724054 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325082 0.000000 38 H 4.727489 2.463476 0.000000 39 H 6.303329 4.963164 4.306347 0.000000 40 H 4.756265 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737250 9.999377 7.254143 5.385790 42 H 11.086354 12.184593 13.838459 11.504209 9.449527 43 H 9.710703 11.110937 13.067743 11.483629 9.191303 44 H 5.971094 7.013237 8.966949 8.252818 6.073530 45 H 4.767273 5.424426 7.242474 6.626174 4.571397 46 H 5.816229 6.863616 8.427884 6.311763 3.970372 47 H 5.433822 7.013305 8.901891 7.516260 5.117671 48 H 6.732673 8.112854 9.909474 8.021044 5.636738 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458528 5.948251 4.503276 0.000000 45 H 4.540853 7.162935 6.064427 1.773672 0.000000 46 H 3.524526 6.458478 6.095843 4.759808 4.397127 47 H 4.917687 6.928884 6.018017 4.917786 4.842363 48 H 3.562232 5.191755 4.590862 4.422786 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369254896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825345455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000040 -0.000013 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2351 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1473. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000003282 -0.000002133 2 9 -0.000000343 -0.000001536 -0.000001008 3 9 0.000002414 0.000003049 0.000001368 4 8 0.000000668 0.000000870 0.000000068 5 7 -0.000002129 0.000001105 0.000000620 6 7 -0.000002155 0.000001597 0.000001889 7 7 -0.000003196 0.000002574 0.000002451 8 7 0.000000301 -0.000000949 -0.000000651 9 7 -0.000000090 0.000001757 0.000001059 10 6 -0.000002642 0.000001986 0.000002096 11 6 -0.000002404 0.000001158 0.000001516 12 6 -0.000001716 -0.000000850 0.000000015 13 6 0.000000347 0.000000153 -0.000000168 14 6 0.000000771 -0.000001587 -0.000000891 15 6 0.000002560 -0.000000882 -0.000001124 16 6 0.000000421 -0.000001591 -0.000001381 17 6 -0.000000526 -0.000002706 -0.000001846 18 6 0.000000054 -0.000001686 -0.000000948 19 6 0.000000088 0.000001018 0.000000847 20 6 0.000000015 -0.000000943 -0.000000394 21 6 -0.000000830 -0.000001288 -0.000000982 22 6 -0.000000560 -0.000000803 -0.000000362 23 6 -0.000000318 0.000000607 0.000000316 24 6 0.000000708 0.000000947 0.000000425 25 6 0.000000663 0.000000221 0.000000119 26 6 0.000000536 0.000000305 0.000000183 27 6 0.000001492 0.000001520 0.000000541 28 6 0.000001396 0.000001913 0.000001196 29 6 0.000001402 0.000001221 0.000000365 30 6 0.000000697 0.000000003 -0.000000211 31 6 -0.000000046 -0.000000319 -0.000000079 32 1 -0.000003135 0.000003200 0.000002827 33 1 -0.000002314 0.000000835 0.000001194 34 1 0.000000492 0.000000400 0.000000414 35 1 0.000000354 -0.000001960 -0.000001429 36 1 -0.000000705 -0.000003529 -0.000002096 37 1 -0.000001479 -0.000002205 -0.000001120 38 1 -0.000001424 -0.000001060 -0.000000362 39 1 0.000001338 0.000001800 0.000000911 40 1 0.000001330 0.000000630 0.000000056 41 1 0.000001564 0.000002110 0.000000985 42 1 0.000001524 0.000001547 0.000000689 43 1 0.000000249 -0.000000576 -0.000000467 44 1 -0.000001918 -0.000000952 -0.000000362 45 1 -0.000001780 -0.000000649 0.000000093 46 1 0.000002836 -0.000000355 -0.000000951 47 1 0.000002859 -0.000001973 -0.000002006 48 1 0.000002793 -0.000000845 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001457 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 0.000000091 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 96 DE= -7.73D-12 DEPred=-2.77D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00352 0.00458 0.00839 Eigenvalues --- 0.00888 0.01058 0.01437 0.01589 0.01650 Eigenvalues --- 0.01809 0.01909 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02242 0.02244 0.02282 0.02307 0.02431 Eigenvalues --- 0.02489 0.02586 0.02994 0.03356 0.04521 Eigenvalues --- 0.04821 0.04850 0.05172 0.05527 0.05548 Eigenvalues --- 0.05644 0.06013 0.06324 0.06659 0.06865 Eigenvalues --- 0.07633 0.08432 0.08473 0.09453 0.12533 Eigenvalues --- 0.14976 0.15692 0.15771 0.15906 0.15998 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16030 0.16053 0.16158 0.16862 0.18467 Eigenvalues --- 0.19424 0.19450 0.21001 0.22053 0.22149 Eigenvalues --- 0.22678 0.22990 0.23404 0.23698 0.23939 Eigenvalues --- 0.24409 0.24677 0.24881 0.25001 0.25042 Eigenvalues --- 0.25104 0.25360 0.25844 0.25950 0.27275 Eigenvalues --- 0.28495 0.29456 0.30255 0.30405 0.30816 Eigenvalues --- 0.31410 0.33307 0.34433 0.34470 0.34536 Eigenvalues --- 0.34671 0.34766 0.34961 0.34982 0.35316 Eigenvalues --- 0.35361 0.35388 0.35427 0.35431 0.35511 Eigenvalues --- 0.35767 0.35936 0.36165 0.36503 0.37059 Eigenvalues --- 0.40498 0.41333 0.42040 0.42307 0.42467 Eigenvalues --- 0.43010 0.43803 0.45382 0.45857 0.46446 Eigenvalues --- 0.46546 0.46924 0.47031 0.47223 0.47412 Eigenvalues --- 0.47867 0.48007 0.49099 0.50916 0.52232 Eigenvalues --- 0.52711 0.53928 0.54342 0.55843 0.59382 Eigenvalues --- 0.64223 0.67559 1.27191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.48798654D-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= 2.48597172D-03 Quartic linear search produced a step of -0.37578. Iteration 1 RMS(Cart)= 0.00001497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 0.00000 2.11031 A5 2.25299 -0.00000 -0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 -0.00000 0.00000 -0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 -0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90454 -0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A18 1.93401 -0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 -0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 -0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 0.00000 1.93911 A28 1.91435 -0.00000 -0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 -0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89390 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 0.00000 2.15423 A41 2.14720 0.00000 -0.00000 0.00000 -0.00000 2.14720 A42 1.92654 0.00000 -0.00000 0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 0.00000 1.99043 A46 2.08360 0.00000 -0.00000 0.00000 -0.00000 2.08360 A47 2.20909 0.00000 -0.00000 0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 -0.00000 0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 0.00000 2.07791 A51 2.10710 -0.00000 -0.00000 0.00000 -0.00000 2.10710 A52 2.09751 0.00000 -0.00000 0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 -0.00000 0.00000 2.07840 A54 2.08897 0.00000 -0.00000 0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 -0.00000 0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 0.00000 2.09644 A60 2.08891 -0.00000 -0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 -0.00000 0.00000 -0.00000 2.08208 A65 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09409 A66 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 0.00000 2.07123 A73 2.07685 -0.00000 -0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 -0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 -0.00000 -0.00000 -0.00000 2.11976 A80 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 -0.00000 0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 -0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 -0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D3 0.00766 -0.00000 -0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 -0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 -0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 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0.00467 0.00000 -0.00000 0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D104 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 -0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 -0.00000 -0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.610525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023374 10.794033 2.825019 3 9 0 2.453619 9.489737 0.045716 4 8 0 1.048726 8.394752 4.496549 5 7 0 1.085637 11.151004 5.101074 6 7 0 2.099160 10.864255 5.943971 7 7 0 2.720127 12.465410 4.470023 8 7 0 -0.528354 7.361667 6.474602 9 7 0 3.815265 4.274215 11.918047 10 6 0 3.051933 11.679421 5.526766 11 6 0 1.474375 12.097737 4.227884 12 6 0 -0.145475 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199559 14 6 0 -1.387695 8.318534 4.368461 15 6 0 -1.373747 7.096062 3.443590 16 6 0 -1.518343 7.871266 5.796140 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887477 7.036881 7.762693 19 6 0 3.017586 4.745708 11.214969 20 6 0 0.113073 6.454867 8.663755 21 6 0 -0.089204 6.422501 10.051704 22 6 0 0.858081 5.859995 10.892429 23 6 0 2.036352 5.324101 10.351618 24 6 0 2.254326 5.359038 8.967173 25 6 0 1.297628 5.920790 8.135313 26 6 0 0.057071 9.646512 2.764077 27 6 0 1.197633 9.329739 2.026553 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608159 0.125777 30 6 0 -0.760674 10.930800 0.851130 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019785 11.711728 6.008390 33 1 0 0.825655 12.483174 3.454270 34 1 0 0.860965 7.951815 5.348072 35 1 0 -2.244082 8.951531 4.121470 36 1 0 -2.739458 7.102565 8.976080 37 1 0 -0.985715 6.857009 10.482775 38 1 0 0.698345 5.840148 11.965561 39 1 0 3.167677 4.944133 8.553204 40 1 0 1.457902 5.943526 7.062761 41 1 0 1.969164 8.714689 2.472969 42 1 0 0.530385 10.966638 -0.887200 43 1 0 -1.543318 11.551551 0.427778 44 1 0 -0.972218 11.058496 4.867397 45 1 0 -0.283422 10.075677 6.173361 46 1 0 -0.493036 6.482799 3.647094 47 1 0 -2.268698 6.487761 3.597703 48 1 0 -1.344320 7.409101 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869600 5.494346 2.822010 0.000000 6 N 5.903550 5.169920 6.066660 3.049079 1.349048 7 N 7.600621 5.291534 5.338554 4.400516 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341730 9 N 9.345732 12.620654 13.038712 8.928113 10.060429 10 C 7.186176 5.817395 5.932505 3.982867 2.080086 11 C 6.561683 3.987722 5.025049 3.737038 1.345318 12 C 4.052633 3.007531 5.792424 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650129 2.943415 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297669 9.523104 4.945675 5.866509 18 C 2.542094 6.307700 8.759632 4.032417 5.282367 19 C 8.185283 11.505858 12.148090 7.894878 9.063110 20 C 3.980493 7.581795 9.431818 4.690864 5.974302 21 C 4.701270 8.664657 10.770036 6.003699 6.946059 22 C 6.075833 9.885880 11.548678 6.882486 7.847697 23 C 6.760519 10.151415 11.123770 6.684769 7.900941 24 C 6.290487 9.250078 9.833351 5.536742 7.061121 25 C 4.973160 7.935791 8.917134 4.407158 6.050346 26 C 5.253352 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645232 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632081 32 H 7.976571 6.891719 6.553138 4.702679 3.121997 33 H 6.739761 3.371367 4.819666 4.225080 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216567 35 H 2.857146 2.263694 6.242583 3.360546 4.109055 36 H 2.451842 7.209387 10.602738 6.007186 6.785048 37 H 4.427604 8.672838 11.300110 6.506804 7.189687 38 H 6.778052 10.747010 12.589011 7.901576 8.687714 39 H 7.115991 9.694351 9.672112 5.731768 7.401171 40 H 4.910691 7.321555 7.925023 3.572307 5.577152 41 H 6.562663 4.515304 2.593638 2.245983 3.690960 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115171 2.312180 6.119312 3.364116 2.073144 45 H 3.468127 3.841205 6.736673 2.722466 2.044615 46 H 4.222892 4.648062 5.540251 2.598878 5.137938 47 H 3.519441 4.381918 6.627877 3.930629 5.937805 48 H 4.645578 3.478845 4.927513 3.332814 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373316 0.000000 9 N 9.058875 11.125110 7.617774 0.000000 10 C 1.321489 1.358154 5.688571 9.811637 0.000000 11 C 2.203812 1.321254 5.611508 11.217213 2.085850 12 C 2.428252 3.594440 3.341834 9.957993 3.464662 13 C 3.270821 4.339000 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021155 5.687488 15 C 5.701952 6.829587 3.157890 10.329815 6.703241 16 C 4.697463 6.389786 1.303871 8.880535 5.954999 17 C 5.975132 7.989158 2.304894 7.760507 7.295622 18 C 5.184258 7.302424 1.376093 6.856754 6.486254 19 C 8.127948 10.255563 6.472095 1.163149 8.968455 20 C 5.548375 7.778865 2.454813 5.389980 6.765616 21 C 6.433629 8.692770 3.724318 4.831485 7.614263 22 C 7.146336 9.399256 4.867691 3.508779 8.213953 23 C 7.079872 9.276799 5.075495 2.592391 8.043673 24 C 6.282614 8.422698 4.238719 3.510133 7.240152 25 C 5.466468 7.634783 2.858023 4.833093 6.560787 26 C 3.970485 4.236544 4.396730 11.259696 4.553501 27 C 4.302749 4.256872 5.161150 11.412798 4.605532 28 C 5.370651 4.787574 6.516200 12.722895 5.422561 29 C 6.071538 5.271235 7.188680 13.818818 6.119122 30 C 5.841242 5.250465 6.664542 13.701314 6.079307 31 C 4.860601 4.753980 5.332191 12.487252 5.347599 32 H 2.100277 2.150284 6.310781 9.501709 1.081547 33 H 3.231305 2.149673 6.097998 12.163894 3.146042 34 H 3.220331 4.959838 1.883494 8.088090 4.327507 35 H 5.083677 6.091979 3.317924 10.926097 6.120786 36 H 6.837852 8.880975 3.348658 7.721343 8.147735 37 H 6.795234 9.018903 4.065626 5.637397 8.007513 38 H 7.966396 10.206115 5.828417 3.488495 9.005252 39 H 6.557260 8.569847 4.881157 3.491465 7.384904 40 H 5.086892 7.130952 2.510432 5.649563 6.148227 41 H 4.084774 4.315098 4.907273 10.598839 4.391776 42 H 7.009739 5.978388 8.265160 14.817332 6.928581 43 H 6.645932 5.945742 7.426262 14.618493 6.865301 44 H 3.260384 3.971236 4.055449 10.893032 4.124816 45 H 2.520153 4.199225 2.741639 9.135514 3.756950 46 H 5.585004 6.840560 2.961157 9.583734 6.565428 47 H 6.613384 7.834641 3.474055 10.542415 7.680087 48 H 6.031497 6.810636 4.159032 11.274102 6.881871 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554311 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410992 2.952646 2.505942 1.501793 2.481197 17 C 7.158661 4.731517 4.782193 3.914760 4.692836 18 C 6.609499 4.329699 4.227930 3.662466 4.346793 19 C 10.259297 8.881899 8.854027 8.890796 9.230509 20 C 7.305619 5.296642 5.227193 4.916819 5.465518 21 C 8.280698 6.320739 6.463679 6.130274 6.765419 22 C 9.149065 7.396792 7.524684 7.324621 7.873635 23 C 9.148665 7.595584 7.557666 7.515909 7.905028 24 C 8.275218 6.769624 6.534984 6.570470 6.833018 25 C 7.311218 5.579236 5.285936 5.210499 5.525375 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547430 3.557403 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784723 4.699755 29 C 4.498679 5.047432 4.346545 5.135824 5.140763 30 C 4.214221 4.366171 3.844328 4.425914 4.669253 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157931 6.591205 7.548030 33 H 1.080685 2.849640 3.519113 4.804050 5.818802 34 H 4.338175 2.656876 1.921418 2.480038 3.058316 35 H 4.872049 2.747353 2.170375 1.093202 2.158649 36 H 8.077964 5.685123 5.841082 4.953382 5.698566 37 H 8.522965 6.465636 6.754557 6.299402 7.053923 38 H 9.981547 8.251863 8.484855 8.258927 8.859733 39 H 8.529344 7.239221 6.882659 7.046280 7.166832 40 H 6.775774 5.112801 4.579405 4.582285 4.737613 41 H 3.843118 3.799801 2.721869 3.875349 3.838894 42 H 5.323025 6.092464 5.430839 6.189787 6.112513 43 H 4.883196 5.049012 4.694394 5.099570 5.382867 44 H 2.734011 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977922 4.208721 2.770424 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234072 2.814948 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032591 2.500855 3.717118 1.402984 22 C 5.971999 4.410515 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942660 3.759901 2.451801 2.424432 25 C 4.147985 3.760266 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934002 12.646729 9.046244 31 C 4.513045 6.827972 6.574229 11.410093 7.713691 32 H 6.742778 7.899963 7.000928 8.754330 7.067387 33 H 5.678765 7.567951 7.152583 11.175929 7.999188 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271360 4.331831 9.782220 5.694020 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824620 2.747234 2.727793 4.584771 2.162842 38 H 6.863009 5.078580 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765441 4.026239 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832882 10.571233 43 H 6.508797 8.762134 8.637902 13.545658 9.826045 44 H 3.364409 5.084681 4.956139 9.801097 6.064948 45 H 2.554750 3.868038 3.482117 8.045063 4.412430 46 H 2.756354 4.800023 4.171419 8.521425 5.053220 47 H 2.703747 4.533893 4.422267 9.434103 5.598107 48 H 3.435149 5.727507 5.398278 10.192262 6.504680 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970267 9.002746 8.953858 7.854219 6.653582 27 C 8.631977 9.526708 9.276599 8.065684 6.996276 28 C 10.018292 10.911257 10.636136 9.404687 8.362113 29 C 10.782688 11.776755 11.628586 10.451169 9.325309 30 C 10.267726 11.364907 11.380584 10.295868 9.077231 31 C 8.911597 10.035214 10.113273 9.079619 7.826261 32 H 7.823561 8.251848 7.974924 7.226888 6.743064 33 H 9.005269 9.959607 10.014566 9.120665 8.074640 34 H 5.036445 5.925843 5.772512 4.664959 3.476269 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939949 4.261298 5.278579 5.289409 4.289703 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180967 8.959413 8.577512 7.315490 6.349722 42 H 11.861395 12.843086 12.665591 11.468470 10.366049 43 H 11.001889 12.151932 12.250624 11.211181 9.959043 44 H 7.010650 8.165502 8.485957 7.726744 6.498269 45 H 5.331506 6.429977 6.739188 6.040880 4.859224 46 H 6.417611 7.396505 7.258858 6.092132 4.864816 47 H 6.812384 7.961399 8.093388 7.110765 5.799142 48 H 7.819730 8.912248 8.891417 7.766883 6.490526 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522118 5.430786 6.214720 7.003725 7.075307 33 H 3.018898 3.481508 3.849913 3.845888 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060575 4.100382 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273272 9.076843 10.449952 11.100037 10.460162 38 H 9.978324 10.545634 11.931053 12.767698 12.311541 39 H 8.080979 8.106280 9.389781 10.528979 10.516371 40 H 5.844067 6.074337 7.418283 8.428336 8.269180 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330377 3.686405 4.788428 5.494088 5.260585 47 H 4.010217 4.749822 5.681560 6.005107 5.436763 48 H 2.665499 3.207392 3.968315 4.286395 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384322 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954909 4.911309 0.000000 35 H 2.820580 7.100366 4.726621 3.485011 0.000000 36 H 7.826838 8.702812 8.494197 5.181382 5.218363 37 H 9.080482 8.285134 9.183391 5.565429 6.814448 38 H 10.967232 8.999739 10.797596 6.948147 8.936909 39 H 9.378608 7.280282 9.397943 4.963863 8.061429 40 H 7.076248 6.398992 7.495862 2.707345 5.603925 41 H 3.371094 5.068184 4.058577 3.174318 4.530463 42 H 3.392060 7.764035 4.608191 6.933762 6.070017 43 H 2.137565 7.881434 3.954694 6.553470 4.571055 44 H 2.792002 5.162235 2.694250 3.639104 2.571644 45 H 4.094196 4.606678 3.797309 2.549807 3.052564 46 H 4.261727 7.299519 6.146595 2.623861 3.063630 47 H 4.435730 8.523278 6.748376 3.873246 2.518948 48 H 3.082648 7.767285 5.619032 3.724052 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325090 0.000000 38 H 4.727492 2.463477 0.000000 39 H 6.303324 4.963165 4.306347 0.000000 40 H 4.756258 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737235 9.999363 7.254156 5.385807 42 H 11.086353 12.184578 13.838445 11.504221 9.449541 43 H 9.710701 11.110923 13.067732 11.483640 9.191315 44 H 5.971081 7.013212 8.966932 8.252838 6.073552 45 H 4.767257 5.424397 7.242455 6.626196 4.571424 46 H 5.816236 6.863621 8.427887 6.311753 3.970360 47 H 5.433833 7.013316 8.901898 7.516246 5.117653 48 H 6.732678 8.112856 9.909475 8.021037 5.636730 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948247 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524533 6.458485 6.095846 4.759806 4.397127 47 H 4.917694 6.928893 6.018021 4.917785 4.842362 48 H 3.562240 5.191764 4.590865 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372196826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828287307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3322 634. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000003189 -0.000002041 2 9 -0.000000447 -0.000001520 -0.000000917 3 9 0.000002345 0.000003046 0.000001434 4 8 0.000000659 0.000000859 0.000000354 5 7 -0.000002094 0.000000627 0.000001068 6 7 -0.000002394 0.000001459 0.000001431 7 7 -0.000002778 0.000002357 0.000002329 8 7 0.000000463 -0.000000942 -0.000000754 9 7 -0.000000058 0.000001714 0.000001097 10 6 -0.000002862 0.000002422 0.000002242 11 6 -0.000002506 0.000001270 0.000001505 12 6 -0.000001497 -0.000000339 0.000000169 13 6 0.000000244 -0.000000059 -0.000000089 14 6 0.000000776 -0.000001332 -0.000001061 15 6 0.000002481 -0.000001018 -0.000001288 16 6 0.000000408 -0.000001731 -0.000001190 17 6 -0.000000576 -0.000002855 -0.000001777 18 6 -0.000000016 -0.000001519 -0.000001144 19 6 -0.000000037 0.000001135 0.000000741 20 6 -0.000000038 -0.000000930 -0.000000516 21 6 -0.000000829 -0.000001285 -0.000000649 22 6 -0.000000777 -0.000000758 -0.000000284 23 6 -0.000000039 0.000000454 0.000000331 24 6 0.000000767 0.000000951 0.000000482 25 6 0.000000764 0.000000166 -0.000000053 26 6 0.000000544 0.000000325 0.000000079 27 6 0.000001325 0.000001524 0.000000694 28 6 0.000001638 0.000001909 0.000000900 29 6 0.000001263 0.000001220 0.000000463 30 6 0.000000578 0.000000024 -0.000000098 31 6 0.000000230 -0.000000388 -0.000000318 32 1 -0.000003158 0.000003156 0.000002844 33 1 -0.000002363 0.000000879 0.000001092 34 1 0.000000558 0.000000471 0.000000205 35 1 0.000000378 -0.000002028 -0.000001435 36 1 -0.000000793 -0.000003515 -0.000002112 37 1 -0.000001465 -0.000002254 -0.000001140 38 1 -0.000001450 -0.000001082 -0.000000368 39 1 0.000001350 0.000001845 0.000000888 40 1 0.000001345 0.000000668 0.000000104 41 1 0.000001585 0.000002093 0.000001001 42 1 0.000001560 0.000001548 0.000000640 43 1 0.000000271 -0.000000579 -0.000000450 44 1 -0.000001914 -0.000001049 -0.000000239 45 1 -0.000001785 -0.000000655 -0.000000030 46 1 0.000002876 -0.000000353 -0.000000914 47 1 0.000002898 -0.000001907 -0.000001988 48 1 0.000002800 -0.000000833 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 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 97 DE= -4.00D-11 DEPred=-2.61D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00300 0.00331 0.00433 0.00844 Eigenvalues --- 0.00893 0.01063 0.01449 0.01581 0.01650 Eigenvalues --- 0.01808 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02283 0.02305 0.02433 Eigenvalues --- 0.02489 0.02584 0.02996 0.03356 0.04522 Eigenvalues --- 0.04811 0.04839 0.05170 0.05527 0.05549 Eigenvalues --- 0.05644 0.06013 0.06301 0.06662 0.06882 Eigenvalues --- 0.07690 0.08425 0.08471 0.09456 0.12549 Eigenvalues --- 0.15051 0.15717 0.15809 0.15916 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16018 Eigenvalues --- 0.16031 0.16059 0.16161 0.16915 0.18475 Eigenvalues --- 0.19423 0.19459 0.20949 0.22053 0.22189 Eigenvalues --- 0.22667 0.22992 0.23409 0.23696 0.23948 Eigenvalues --- 0.24431 0.24679 0.24877 0.25007 0.25043 Eigenvalues --- 0.25104 0.25360 0.25846 0.25954 0.27346 Eigenvalues --- 0.28546 0.29473 0.30257 0.30410 0.30816 Eigenvalues --- 0.31469 0.33309 0.34434 0.34469 0.34540 Eigenvalues --- 0.34668 0.34768 0.34961 0.34987 0.35316 Eigenvalues --- 0.35362 0.35389 0.35427 0.35432 0.35511 Eigenvalues --- 0.35769 0.35935 0.36177 0.36500 0.37063 Eigenvalues --- 0.40520 0.41344 0.42081 0.42308 0.42479 Eigenvalues --- 0.43033 0.43779 0.45381 0.45907 0.46466 Eigenvalues --- 0.46527 0.46909 0.47036 0.47225 0.47425 Eigenvalues --- 0.47869 0.48011 0.49129 0.50970 0.52346 Eigenvalues --- 0.52706 0.53913 0.54360 0.55876 0.59386 Eigenvalues --- 0.64299 0.67604 1.27247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.26985459D-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= 2.60512609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.048540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980032 6.701042 2 9 0 -2.023376 10.794028 2.825017 3 9 0 2.453628 9.489747 0.045723 4 8 0 1.048727 8.394752 4.496551 5 7 0 1.085632 11.151007 5.101073 6 7 0 2.099161 10.864256 5.943962 7 7 0 2.720112 12.465425 4.470022 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815262 4.274208 11.918046 10 6 0 3.051928 11.679429 5.526758 11 6 0 1.474361 12.097748 4.227888 12 6 0 -0.145477 10.401977 5.141274 13 6 0 -0.085828 9.166865 4.199560 14 6 0 -1.387693 8.318530 4.368461 15 6 0 -1.373740 7.096059 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201464 7.295582 8.058542 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017584 4.745702 11.214968 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051706 22 6 0 0.858093 5.860017 10.892431 23 6 0 2.036350 5.324097 10.351617 24 6 0 2.254312 5.359008 8.967169 25 6 0 1.297615 5.920761 8.135309 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197638 9.329744 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382600 10.608163 0.125780 30 6 0 -0.760671 10.930800 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019783 11.711738 6.008377 33 1 0 0.825635 12.483187 3.454279 34 1 0 0.860966 7.951813 5.348073 35 1 0 -2.244082 8.951525 4.121467 36 1 0 -2.739457 7.102562 8.976080 37 1 0 -0.985692 6.857055 10.482778 38 1 0 0.698366 5.840190 11.965565 39 1 0 3.167652 4.944082 8.553199 40 1 0 1.457879 5.943479 7.062756 41 1 0 1.969170 8.714696 2.472975 42 1 0 0.530391 10.966643 -0.887196 43 1 0 -1.543316 11.551549 0.427777 44 1 0 -0.972222 11.058492 4.867399 45 1 0 -0.283422 10.075675 6.173362 46 1 0 -0.493031 6.482796 3.647099 47 1 0 -2.268692 6.487757 3.597699 48 1 0 -1.344308 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410562 3.869598 5.494340 2.822012 0.000000 6 N 5.903553 5.169919 6.066643 3.049075 1.349048 7 N 7.600619 5.291530 5.338548 4.400524 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341733 9 N 9.345731 12.620654 13.038710 8.928112 10.060436 10 C 7.186177 5.817392 5.932488 3.982869 2.080086 11 C 6.561679 3.987718 5.025051 3.737047 1.345318 12 C 4.052630 3.007533 5.792422 2.422962 1.441628 13 C 4.016804 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744852 3.805212 5.650133 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245057 17 C 1.715362 6.297669 9.523105 4.945675 5.866509 18 C 2.542094 6.307699 8.759632 4.032416 5.282369 19 C 8.185282 11.505859 12.148088 7.894877 9.063116 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664649 10.770027 6.003689 6.946044 22 C 6.075833 9.885873 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900947 24 C 6.290486 9.250086 9.833359 5.536751 7.061145 25 C 4.973158 7.935799 8.917143 4.407169 6.050372 26 C 5.253352 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575219 28 C 7.601751 4.083195 1.345368 4.031753 4.576940 29 C 7.845741 3.620655 2.355084 4.944346 5.053957 30 C 6.922781 2.347202 3.613452 4.795263 4.638893 31 C 5.590268 1.356291 4.072519 3.683150 3.632077 32 H 7.976574 6.891715 6.553116 4.702679 3.121997 33 H 6.739754 3.371363 4.819679 4.225092 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216571 35 H 2.857147 2.263694 6.242584 3.360547 4.109056 36 H 2.451843 7.209387 10.602738 6.007185 6.785049 37 H 4.427606 8.672822 11.300093 6.506788 7.189656 38 H 6.778053 10.746999 12.588997 7.901564 8.687692 39 H 7.115989 9.694364 9.672127 5.731785 7.401209 40 H 4.910688 7.321570 7.925042 3.572332 5.577196 41 H 6.562664 4.515304 2.593638 2.245983 3.690956 42 H 8.884604 4.509107 2.598153 5.988992 6.016781 43 H 7.363402 2.559503 4.513597 5.765325 5.376941 44 H 4.115165 2.312182 6.119311 3.364116 2.073144 45 H 3.468126 3.841209 6.736670 2.722466 2.044615 46 H 4.222892 4.648064 5.540258 2.598877 5.137938 47 H 3.519447 4.381916 6.627880 3.930628 5.937805 48 H 4.645581 3.478846 4.927514 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058886 11.125127 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811653 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428253 3.594440 3.341834 9.957994 3.464662 13 C 3.270818 4.339003 2.937753 9.936378 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701948 6.829589 3.157887 10.329810 6.703239 16 C 4.697465 6.389789 1.303871 8.880534 5.955003 17 C 5.975137 7.989160 2.304894 7.760506 7.295627 18 C 5.184264 7.302430 1.376093 6.856753 6.486261 19 C 8.127958 10.255579 6.472094 1.163149 8.968471 20 C 5.548383 7.778874 2.454813 5.389979 6.765626 21 C 6.433616 8.692757 3.724315 4.831485 7.614252 22 C 7.146328 9.399248 4.867689 3.508779 8.213946 23 C 7.079882 9.276813 5.075494 2.592391 8.043688 24 C 6.282644 8.422735 4.238721 3.510132 7.240190 25 C 5.466500 7.634819 2.858026 4.833092 6.560824 26 C 3.970477 4.236543 4.396730 11.259696 4.553494 27 C 4.302736 4.256870 5.161151 11.412797 4.605520 28 C 5.370636 4.787569 6.516201 12.722894 5.422546 29 C 6.071525 5.271226 7.188680 13.818817 6.119109 30 C 5.841233 5.250457 6.664542 13.701313 6.079296 31 C 4.860594 4.753975 5.332191 12.487252 5.347592 32 H 2.100277 2.150284 6.310788 9.501730 1.081547 33 H 3.231305 2.149673 6.098002 12.163904 3.146042 34 H 3.220332 4.959848 1.883494 8.088090 4.327513 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837858 8.880977 3.348658 7.721340 8.147740 37 H 6.795206 9.018870 4.065620 5.637398 8.007484 38 H 7.966377 10.206094 5.828414 3.488495 9.005232 39 H 6.557305 8.569902 4.881160 3.491465 7.384960 40 H 5.086943 7.131009 2.510437 5.649563 6.148285 41 H 4.084760 4.315099 4.907273 10.598837 4.391765 42 H 7.009725 5.978379 8.265160 14.817331 6.928566 43 H 6.645924 5.945732 7.426262 14.618492 6.865291 44 H 3.260385 3.971235 4.055448 10.893032 4.124816 45 H 2.520156 4.199225 2.741640 9.135514 3.756951 46 H 5.585000 6.840566 2.961153 9.583726 6.565428 47 H 6.613383 7.834643 3.474055 10.542413 7.680087 48 H 6.031489 6.810634 4.159029 11.274095 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609501 4.329697 4.227930 3.662465 4.346791 19 C 10.259308 8.881900 8.854027 8.890794 9.230504 20 C 7.305625 5.296642 5.227193 4.916818 5.465516 21 C 8.280683 6.320724 6.463670 6.130271 6.765420 22 C 9.149055 7.396780 7.524676 7.324618 7.873634 23 C 9.148674 7.595585 7.557666 7.515908 7.905024 24 C 8.275248 6.769638 6.534993 6.570471 6.833011 25 C 7.311248 5.579253 5.285946 5.210501 5.525368 26 C 3.187476 2.502561 1.520227 2.534744 3.002295 27 C 3.547433 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784725 4.699757 29 C 4.498677 5.047431 4.346545 5.135825 5.140766 30 C 4.214217 4.366170 3.844328 4.425914 4.669255 31 C 3.565260 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338184 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077962 5.685121 5.841082 4.953382 5.698567 37 H 8.522932 6.465609 6.754539 6.299396 7.053926 38 H 9.981525 8.251843 8.484842 8.258923 8.859734 39 H 8.529389 7.239245 6.882673 7.046283 7.166823 40 H 6.775823 5.112832 4.579426 4.582290 4.737601 41 H 3.843123 3.799799 2.721869 3.875351 3.838897 42 H 5.323022 6.092463 5.430840 6.189788 6.112516 43 H 4.883190 5.049012 4.694394 5.099570 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032594 2.500855 3.717118 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451801 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850563 6.217653 5.717385 10.207844 6.707901 27 C 4.869647 7.216409 6.519829 10.428448 7.313932 28 C 6.130064 8.517351 7.879108 11.761412 8.698705 29 C 6.577019 8.976598 8.525819 12.817241 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513045 6.827971 6.574228 11.410093 7.713690 32 H 6.742783 7.899970 7.000937 8.754350 7.067399 33 H 5.678765 7.567947 7.152583 11.175939 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747240 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882316 4.631281 2.673367 3.409566 40 H 3.765444 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846728 42 H 7.644976 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364406 5.084676 4.956135 9.801097 6.064946 45 H 2.554751 3.868037 3.482116 8.045063 4.412429 46 H 2.756353 4.800020 4.171415 8.521417 5.053215 47 H 2.703749 4.533897 4.422269 9.434101 5.598108 48 H 3.435149 5.727509 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653592 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911588 10.035206 10.113272 9.079627 7.826270 32 H 7.823552 8.251843 7.974943 7.226930 6.743105 33 H 9.005253 9.959595 10.014574 9.120691 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797582 8.063923 8.384218 7.524796 6.151429 36 H 2.939954 4.261301 5.278577 5.289404 4.289697 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315498 6.349731 42 H 11.861386 12.843077 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250623 11.211189 9.959052 44 H 7.010633 8.165489 8.485956 7.726756 6.498283 45 H 5.331490 6.429964 6.739188 6.040894 4.859241 46 H 6.417609 7.396501 7.258851 6.092121 4.864805 47 H 6.812392 7.961405 8.093387 7.110756 5.799133 48 H 7.819729 8.912245 8.891412 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430772 6.214702 7.003708 7.075294 33 H 3.018906 3.481520 3.849924 3.845894 3.420914 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271948 8.291979 9.588567 10.018198 9.197053 37 H 8.273255 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311528 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844086 6.074357 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681562 6.005108 5.436763 48 H 2.665498 3.207392 3.968316 4.286397 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954913 4.911319 0.000000 35 H 2.820580 7.100367 4.726620 3.485011 0.000000 36 H 7.826838 8.702821 8.494192 5.181381 5.218364 37 H 9.080466 8.285106 9.183358 5.565414 6.814442 38 H 10.967220 8.999721 10.797573 6.948136 8.936905 39 H 9.378622 7.280344 9.397985 4.963878 8.061433 40 H 7.076265 6.399053 7.495907 2.707370 5.603930 41 H 3.371094 5.068170 4.058591 3.174318 4.530464 42 H 3.392060 7.764016 4.608197 6.933762 6.070017 43 H 2.137565 7.881422 3.954692 6.553470 4.571055 44 H 2.792004 5.162236 2.694245 3.639104 2.571643 45 H 4.094197 4.606680 3.797306 2.549807 3.052568 46 H 4.261731 7.299517 6.146605 2.623857 3.063630 47 H 4.435728 8.523278 6.748379 3.873245 2.518947 48 H 3.082649 7.767277 5.619037 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325104 0.000000 38 H 4.727498 2.463478 0.000000 39 H 6.303317 4.963165 4.306347 0.000000 40 H 4.756250 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737218 9.999349 7.254172 5.385829 42 H 11.086354 12.184561 13.838432 11.504236 9.449558 43 H 9.710701 11.110907 13.067720 11.483654 9.191331 44 H 5.971077 7.013183 8.966911 8.252859 6.073578 45 H 4.767256 5.424367 7.242434 6.626219 4.571455 46 H 5.816234 6.863621 8.427885 6.311739 3.970343 47 H 5.433837 7.013329 8.901908 7.516233 5.117635 48 H 6.732680 8.112856 9.909473 8.021027 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503276 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928894 6.018020 4.917783 4.842365 48 H 3.562239 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371650729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827741115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2561 461. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000234 -0.000003221 -0.000002085 2 9 -0.000000485 -0.000001522 -0.000000857 3 9 0.000002298 0.000003058 0.000001478 4 8 0.000000674 0.000000818 0.000000464 5 7 -0.000002102 0.000000763 0.000000969 6 7 -0.000002355 0.000001437 0.000001585 7 7 -0.000002973 0.000002265 0.000002199 8 7 0.000000456 -0.000000991 -0.000000785 9 7 0.000000053 0.000001641 0.000001191 10 6 -0.000002848 0.000002429 0.000002308 11 6 -0.000002440 0.000001362 0.000001419 12 6 -0.000001437 -0.000000324 0.000000136 13 6 0.000000125 -0.000000143 -0.000000109 14 6 0.000000830 -0.000001230 -0.000001071 15 6 0.000002452 -0.000001134 -0.000001334 16 6 0.000000342 -0.000001713 -0.000001262 17 6 -0.000000379 -0.000002828 -0.000001755 18 6 -0.000000051 -0.000001598 -0.000000965 19 6 -0.000000283 0.000001286 0.000000544 20 6 -0.000000055 -0.000000875 -0.000000630 21 6 -0.000000809 -0.000001396 -0.000000671 22 6 -0.000000750 -0.000000751 -0.000000295 23 6 0.000000084 0.000000386 0.000000370 24 6 0.000000737 0.000000934 0.000000578 25 6 0.000000743 0.000000281 0.000000022 26 6 0.000000602 0.000000344 0.000000065 27 6 0.000001274 0.000001517 0.000000687 28 6 0.000001670 0.000001917 0.000000824 29 6 0.000001284 0.000001184 0.000000502 30 6 0.000000557 0.000000034 -0.000000137 31 6 0.000000278 -0.000000392 -0.000000313 32 1 -0.000003151 0.000003140 0.000002868 33 1 -0.000002316 0.000000859 0.000001173 34 1 0.000000597 0.000000508 0.000000149 35 1 0.000000418 -0.000002007 -0.000001418 36 1 -0.000000820 -0.000003481 -0.000002109 37 1 -0.000001492 -0.000002264 -0.000001143 38 1 -0.000001457 -0.000001089 -0.000000401 39 1 0.000001335 0.000001871 0.000000882 40 1 0.000001347 0.000000661 0.000000092 41 1 0.000001586 0.000002097 0.000001001 42 1 0.000001567 0.000001548 0.000000641 43 1 0.000000272 -0.000000574 -0.000000444 44 1 -0.000001892 -0.000001036 -0.000000219 45 1 -0.000001812 -0.000000715 -0.000000030 46 1 0.000002869 -0.000000340 -0.000000932 47 1 0.000002900 -0.000001896 -0.000001965 48 1 0.000002791 -0.000000819 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003481 RMS 0.000001452 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 0.000000027 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 98 DE= -1.91D-11 DEPred=-5.05D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00286 0.00332 0.00425 0.00847 Eigenvalues --- 0.00893 0.01069 0.01443 0.01584 0.01650 Eigenvalues --- 0.01809 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02283 0.02305 0.02434 Eigenvalues --- 0.02489 0.02578 0.02996 0.03356 0.04522 Eigenvalues --- 0.04804 0.04838 0.05169 0.05529 0.05555 Eigenvalues --- 0.05644 0.06016 0.06318 0.06671 0.06881 Eigenvalues --- 0.07721 0.08428 0.08478 0.09459 0.12553 Eigenvalues --- 0.15092 0.15731 0.15793 0.15913 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16017 Eigenvalues --- 0.16031 0.16056 0.16162 0.16899 0.18489 Eigenvalues --- 0.19448 0.19469 0.20931 0.22053 0.22190 Eigenvalues --- 0.22673 0.22992 0.23410 0.23698 0.23940 Eigenvalues --- 0.24422 0.24680 0.24884 0.25005 0.25042 Eigenvalues --- 0.25103 0.25364 0.25846 0.25956 0.27319 Eigenvalues --- 0.28513 0.29492 0.30257 0.30416 0.30832 Eigenvalues --- 0.31465 0.33308 0.34440 0.34471 0.34540 Eigenvalues --- 0.34671 0.34786 0.34964 0.34989 0.35320 Eigenvalues --- 0.35362 0.35389 0.35430 0.35434 0.35512 Eigenvalues --- 0.35771 0.35935 0.36179 0.36505 0.37058 Eigenvalues --- 0.40523 0.41305 0.42104 0.42304 0.42488 Eigenvalues --- 0.43028 0.43799 0.45381 0.45888 0.46459 Eigenvalues --- 0.46624 0.46942 0.47047 0.47225 0.47419 Eigenvalues --- 0.47870 0.48001 0.49168 0.50937 0.52349 Eigenvalues --- 0.52711 0.53896 0.54350 0.55872 0.59402 Eigenvalues --- 0.64320 0.67604 1.27223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.75401983D-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= 2.61201065D-03 Skip linear search -- no minimum in search direction. 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 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 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0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.250740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701042 2 9 0 -2.023373 10.794034 2.825020 3 9 0 2.453619 9.489736 0.045716 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085637 11.151007 5.101072 6 7 0 2.099163 10.864257 5.943966 7 7 0 2.720123 12.465416 4.470018 8 7 0 -0.528353 7.361668 6.474603 9 7 0 3.815262 4.274210 11.918047 10 6 0 3.051933 11.679426 5.526760 11 6 0 1.474371 12.097742 4.227883 12 6 0 -0.145474 10.401980 5.141273 13 6 0 -0.085827 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373744 7.096062 3.443592 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036880 7.762693 19 6 0 3.017584 4.745705 11.214969 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089203 6.422502 10.051705 22 6 0 0.858081 5.859995 10.892430 23 6 0 2.036350 5.324099 10.351619 24 6 0 2.254324 5.359033 8.967173 25 6 0 1.297626 5.920785 8.135313 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197634 9.329739 2.026554 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608158 0.125777 30 6 0 -0.760674 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019787 11.711734 6.008381 33 1 0 0.825648 12.483179 3.454270 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244081 8.951530 4.121470 36 1 0 -2.739460 7.102560 8.976079 37 1 0 -0.985713 6.857013 10.482776 38 1 0 0.698345 5.840149 11.965562 39 1 0 3.167673 4.944127 8.553204 40 1 0 1.457900 5.943520 7.062761 41 1 0 1.969165 8.714690 2.472970 42 1 0 0.530384 10.966636 -0.887200 43 1 0 -1.543318 11.551550 0.427778 44 1 0 -0.972218 11.058497 4.867398 45 1 0 -0.283419 10.075678 6.173362 46 1 0 -0.493035 6.482799 3.647099 47 1 0 -2.268696 6.487762 3.597703 48 1 0 -1.344314 7.409101 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794021 0.000000 5 N 5.410567 3.869597 5.494345 2.822011 0.000000 6 N 5.903555 5.169918 6.066655 3.049078 1.349048 7 N 7.600624 5.291531 5.338553 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620653 13.038713 8.928113 10.060434 10 C 7.186180 5.817392 5.932500 3.982868 2.080086 11 C 6.561685 3.987718 5.025051 3.737042 1.345318 12 C 4.052635 3.007531 5.792424 2.422961 1.441628 13 C 4.016806 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744849 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245058 17 C 1.715362 6.297670 9.523104 4.945676 5.866514 18 C 2.542094 6.307700 8.759633 4.032417 5.282371 19 C 8.185282 11.505858 12.148091 7.894878 9.063115 20 C 3.980493 7.581795 9.431819 4.690865 5.974307 21 C 4.701270 8.664656 10.770036 6.003698 6.946062 22 C 6.075833 9.885879 11.548678 6.882486 7.847701 23 C 6.760518 10.151415 11.123771 6.684769 7.900947 24 C 6.290487 9.250079 9.833353 5.536743 7.061128 25 C 4.973160 7.935792 8.917136 4.407160 6.050354 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922781 2.347202 3.613452 4.795263 4.638896 31 C 5.590269 1.356292 4.072519 3.683151 3.632079 32 H 7.976576 6.891716 6.553131 4.702679 3.121996 33 H 6.739761 3.371364 4.819672 4.225085 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209388 10.602738 6.007187 6.785055 37 H 4.427604 8.672836 11.300109 6.506803 7.189688 38 H 6.778052 10.747009 12.589011 7.901575 8.687717 39 H 7.115991 9.694352 9.672114 5.731771 7.401179 40 H 4.910691 7.321556 7.925026 3.572311 5.577161 41 H 6.562664 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016785 43 H 7.363402 2.559503 4.513597 5.765325 5.376943 44 H 4.115171 2.312180 6.119313 3.364116 2.073144 45 H 3.468131 3.841206 6.736672 2.722465 2.044615 46 H 4.222890 4.648064 5.540253 2.598878 5.137938 47 H 3.519441 4.381917 6.627875 3.930629 5.937805 48 H 4.645578 3.478847 4.927509 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058883 11.125121 7.617774 0.000000 10 C 1.321489 1.358154 5.688575 9.811648 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701951 6.829587 3.157889 10.329813 6.703240 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975140 7.989164 2.304894 7.760507 7.295630 18 C 5.184265 7.302430 1.376093 6.856753 6.486261 19 C 8.127956 10.255574 6.472094 1.163149 8.968467 20 C 5.548383 7.778873 2.454813 5.389979 6.765625 21 C 6.433635 8.692776 3.724318 4.831484 7.614271 22 C 7.146343 9.399264 4.867691 3.508778 8.213962 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282623 8.422710 4.238720 3.510132 7.240165 25 C 5.466478 7.634794 2.858024 4.833092 6.560799 26 C 3.970482 4.236543 4.396730 11.259697 4.553498 27 C 4.302745 4.256872 5.161150 11.412799 4.605528 28 C 5.370647 4.787573 6.516200 12.722896 5.422556 29 C 6.071533 5.271231 7.188680 13.818818 6.119117 30 C 5.841238 5.250461 6.664541 13.701314 6.079303 31 C 4.860598 4.753977 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501723 1.081547 33 H 3.231305 2.149673 6.098000 12.163901 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837861 8.880983 3.348658 7.721342 8.147744 37 H 6.795239 9.018906 4.065625 5.637397 8.007519 38 H 7.966403 10.206122 5.828416 3.488495 9.005259 39 H 6.557270 8.569860 4.881158 3.491465 7.384918 40 H 5.086902 7.130964 2.510433 5.649562 6.148240 41 H 4.084770 4.315100 4.907273 10.598840 4.391774 42 H 7.009734 5.978385 8.265160 14.817333 6.928575 43 H 6.645928 5.945737 7.426261 14.618493 6.865297 44 H 3.260384 3.971236 4.055448 10.893032 4.124816 45 H 2.520154 4.199225 2.741640 9.135515 3.756950 46 H 5.585003 6.840562 2.961155 9.583729 6.565429 47 H 6.613385 7.834641 3.474056 10.542414 7.680087 48 H 6.031493 6.810633 4.159030 11.274098 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731520 4.782194 3.914760 4.692835 18 C 6.609503 4.329700 4.227931 3.662466 4.346791 19 C 10.259305 8.881901 8.854027 8.890795 9.230506 20 C 7.305625 5.296644 5.227194 4.916819 5.465517 21 C 8.280701 6.320739 6.463679 6.130274 6.765418 22 C 9.149070 7.396793 7.524684 7.324621 7.873633 23 C 9.148672 7.595586 7.557667 7.515908 7.905026 24 C 8.275228 6.769627 6.534986 6.570470 6.833015 25 C 7.311227 5.579240 5.285938 5.210500 5.525373 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557403 2.528983 3.631940 3.689078 28 C 4.179705 4.690366 3.804121 4.784723 4.699754 29 C 4.498679 5.047432 4.346545 5.135823 5.140762 30 C 4.214218 4.366171 3.844328 4.425913 4.669252 31 C 3.565261 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157931 6.591205 7.548029 33 H 1.080685 2.849640 3.519115 4.804050 5.818803 34 H 4.338179 2.656877 1.921419 2.480038 3.058315 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077969 5.685127 5.841083 4.953382 5.698564 37 H 8.522966 6.465635 6.754555 6.299402 7.053922 38 H 9.981551 8.251863 8.484854 8.258926 8.859731 39 H 8.529354 7.239225 6.882661 7.046280 7.166829 40 H 6.775784 5.112806 4.579408 4.582285 4.737610 41 H 3.843121 3.799801 2.721869 3.875349 3.838893 42 H 5.323024 6.092464 5.430840 6.189786 6.112512 43 H 4.883192 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761414 8.698706 29 C 6.577017 8.976598 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934002 12.646730 9.046244 31 C 4.513044 6.827972 6.574229 11.410094 7.713691 32 H 6.742782 7.899972 7.000936 8.754344 7.067397 33 H 5.678766 7.567954 7.152585 11.175936 7.999192 34 H 2.422470 4.141953 3.118421 7.024999 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824619 2.747235 2.727793 4.584770 2.162842 38 H 6.863009 5.078580 4.648774 2.672090 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765442 4.026239 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657876 6.846730 42 H 7.644974 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762135 8.637902 13.545658 9.826045 44 H 3.364408 5.084682 4.956139 9.801097 6.064949 45 H 2.554752 3.868043 3.482119 8.045063 4.412432 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703747 4.533893 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970266 9.002746 8.953858 7.854221 6.653584 27 C 8.631976 9.526708 9.276600 8.065686 6.996277 28 C 10.018292 10.911257 10.636137 9.404689 8.362115 29 C 10.782688 11.776755 11.628587 10.451171 9.325311 30 C 10.267725 11.364907 11.380585 10.295870 9.077233 31 C 8.911597 10.035214 10.113273 9.079621 7.826263 32 H 7.823570 8.251859 7.974937 7.226903 6.743077 33 H 9.005271 9.959610 10.014572 9.120673 8.074648 34 H 5.036444 5.925843 5.772512 4.664960 3.476271 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278579 5.289408 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180967 8.959413 8.577513 7.315492 6.349724 42 H 11.861395 12.843086 12.665592 11.468472 10.366051 43 H 11.001888 12.151932 12.250624 11.211183 9.959045 44 H 7.010649 8.165502 8.485957 7.726746 6.498272 45 H 5.331507 6.429978 6.739189 6.040883 4.859228 46 H 6.417608 7.396501 7.258854 6.092127 4.864811 47 H 6.812385 7.961399 8.093388 7.110763 5.799140 48 H 7.819728 8.912245 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430782 6.214714 7.003719 7.075302 33 H 3.018900 3.481513 3.849917 3.845890 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271949 8.291980 9.588567 10.018198 9.197053 37 H 8.273271 9.076842 10.449951 11.100035 10.460161 38 H 9.978323 10.545634 11.931053 12.767698 12.311540 39 H 8.080981 8.106282 9.389783 10.528981 10.516373 40 H 5.844069 6.074339 7.418286 8.428338 8.269182 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107405 5.411575 46 H 3.330379 3.686407 4.788431 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968312 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954911 4.911313 0.000000 35 H 2.820579 7.100367 4.726620 3.485011 0.000000 36 H 7.826839 8.702823 8.494200 5.181383 5.218364 37 H 9.080481 8.285141 9.183391 5.565428 6.814448 38 H 10.967232 8.999749 10.797599 6.948146 8.936909 39 H 9.378610 7.280298 9.397953 4.963865 8.061429 40 H 7.076250 6.399006 7.495872 2.707348 5.603926 41 H 3.371094 5.068180 4.058583 3.174318 4.530462 42 H 3.392060 7.764028 4.608194 6.933762 6.070015 43 H 2.137565 7.881429 3.954692 6.553470 4.571054 44 H 2.792003 5.162235 2.694249 3.639104 2.571644 45 H 4.094196 4.606678 3.797308 2.549807 3.052567 46 H 4.261729 7.299519 6.146599 2.623860 3.063630 47 H 4.435728 8.523279 6.748375 3.873246 2.518947 48 H 3.082648 7.767281 5.619032 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963164 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737234 9.999363 7.254158 5.385810 42 H 11.086354 12.184577 13.838445 11.504223 9.449543 43 H 9.710701 11.110922 13.067731 11.483642 9.191317 44 H 5.971083 7.013210 8.966931 8.252841 6.073555 45 H 4.767262 5.424396 7.242455 6.626199 4.571428 46 H 5.816232 6.863618 8.427883 6.311748 3.970355 47 H 5.433831 7.013318 8.901899 7.516244 5.117651 48 H 6.732678 8.112855 9.909472 8.021033 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540850 7.162933 6.064427 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759806 4.397127 47 H 4.917692 6.928890 6.018018 4.917784 4.842364 48 H 3.562236 5.191762 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370783242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826873714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000003236 -0.000002083 2 9 -0.000000455 -0.000001520 -0.000000932 3 9 0.000002340 0.000003054 0.000001438 4 8 0.000000666 0.000000859 0.000000304 5 7 -0.000002151 0.000000771 0.000000981 6 7 -0.000002329 0.000001468 0.000001538 7 7 -0.000002928 0.000002415 0.000002309 8 7 0.000000403 -0.000000983 -0.000000727 9 7 -0.000000076 0.000001728 0.000001077 10 6 -0.000002817 0.000002331 0.000002247 11 6 -0.000002421 0.000001224 0.000001480 12 6 -0.000001530 -0.000000457 0.000000119 13 6 0.000000226 -0.000000031 -0.000000111 14 6 0.000000816 -0.000001348 -0.000001015 15 6 0.000002480 -0.000001041 -0.000001274 16 6 0.000000418 -0.000001710 -0.000001222 17 6 -0.000000475 -0.000002800 -0.000001766 18 6 -0.000000019 -0.000001573 -0.000001084 19 6 0.000000177 0.000001001 0.000000936 20 6 -0.000000041 -0.000000904 -0.000000540 21 6 -0.000000855 -0.000001340 -0.000000743 22 6 -0.000000852 -0.000000686 -0.000000260 23 6 -0.000000146 0.000000511 0.000000277 24 6 0.000000738 0.000000948 0.000000329 25 6 0.000000729 0.000000257 -0.000000007 26 6 0.000000577 0.000000335 0.000000115 27 6 0.000001341 0.000001511 0.000000660 28 6 0.000001598 0.000001919 0.000000925 29 6 0.000001294 0.000001206 0.000000464 30 6 0.000000602 0.000000017 -0.000000138 31 6 0.000000197 -0.000000361 -0.000000277 32 1 -0.000003146 0.000003164 0.000002845 33 1 -0.000002346 0.000000868 0.000001136 34 1 0.000000550 0.000000478 0.000000231 35 1 0.000000392 -0.000001995 -0.000001426 36 1 -0.000000780 -0.000003499 -0.000002111 37 1 -0.000001464 -0.000002235 -0.000001138 38 1 -0.000001429 -0.000001074 -0.000000345 39 1 0.000001368 0.000001816 0.000000892 40 1 0.000001334 0.000000639 0.000000099 41 1 0.000001586 0.000002096 0.000001003 42 1 0.000001555 0.000001547 0.000000654 43 1 0.000000268 -0.000000579 -0.000000452 44 1 -0.000001902 -0.000001017 -0.000000253 45 1 -0.000001791 -0.000000684 -0.000000006 46 1 0.000002866 -0.000000344 -0.000000932 47 1 0.000002888 -0.000001920 -0.000001977 48 1 0.000002791 -0.000000830 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000033 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 99 DE= 3.23D-11 DEPred=-3.25D-12 R=-9.93D+00 Trust test=-9.93D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00313 0.00343 0.00444 0.00843 Eigenvalues --- 0.00891 0.01061 0.01441 0.01585 0.01650 Eigenvalues --- 0.01808 0.01909 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02283 0.02306 0.02432 Eigenvalues --- 0.02489 0.02584 0.02997 0.03357 0.04521 Eigenvalues --- 0.04815 0.04843 0.05172 0.05529 0.05550 Eigenvalues --- 0.05644 0.06015 0.06314 0.06663 0.06875 Eigenvalues --- 0.07648 0.08429 0.08472 0.09453 0.12539 Eigenvalues --- 0.15023 0.15706 0.15783 0.15911 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16017 Eigenvalues --- 0.16031 0.16054 0.16160 0.16878 0.18485 Eigenvalues --- 0.19432 0.19455 0.20987 0.22053 0.22166 Eigenvalues --- 0.22672 0.22992 0.23406 0.23697 0.23939 Eigenvalues --- 0.24420 0.24679 0.24884 0.25003 0.25044 Eigenvalues --- 0.25104 0.25361 0.25845 0.25954 0.27307 Eigenvalues --- 0.28527 0.29472 0.30265 0.30409 0.30825 Eigenvalues --- 0.31441 0.33307 0.34436 0.34471 0.34537 Eigenvalues --- 0.34670 0.34770 0.34963 0.34987 0.35318 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35512 Eigenvalues --- 0.35771 0.35936 0.36178 0.36501 0.37061 Eigenvalues --- 0.40486 0.41318 0.42062 0.42305 0.42491 Eigenvalues --- 0.43016 0.43798 0.45382 0.45870 0.46450 Eigenvalues --- 0.46559 0.46924 0.47032 0.47224 0.47416 Eigenvalues --- 0.47869 0.48004 0.49126 0.50949 0.52292 Eigenvalues --- 0.52707 0.53929 0.54348 0.55862 0.59382 Eigenvalues --- 0.64281 0.67582 1.27228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.33865206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55083566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000023 0.000004 NO Predicted change in Energy=-1.031996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980035 6.701042 2 9 0 -2.023376 10.794024 2.825016 3 9 0 2.453633 9.489754 0.045726 4 8 0 1.048728 8.394752 4.496552 5 7 0 1.085628 11.151009 5.101073 6 7 0 2.099161 10.864258 5.943958 7 7 0 2.720102 12.465435 4.470023 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815259 4.274201 11.918044 10 6 0 3.051924 11.679436 5.526755 11 6 0 1.474352 12.097754 4.227891 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085827 9.166864 4.199561 14 6 0 -1.387692 8.318527 4.368460 15 6 0 -1.373736 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295585 8.058543 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745697 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089184 6.422539 10.051707 22 6 0 0.858100 5.860031 10.892432 23 6 0 2.036348 5.324093 10.351617 24 6 0 2.254303 5.358989 8.967167 25 6 0 1.297607 5.920744 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382602 10.608166 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019780 11.711747 6.008371 33 1 0 0.825622 12.483194 3.454285 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244081 8.951521 4.121465 36 1 0 -2.739454 7.102567 8.976081 37 1 0 -0.985677 6.857083 10.482779 38 1 0 0.698379 5.840215 11.965567 39 1 0 3.167637 4.944051 8.553195 40 1 0 1.457865 5.943450 7.062752 41 1 0 1.969173 8.714700 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551547 0.427777 44 1 0 -0.972225 11.058488 4.867399 45 1 0 -0.283423 10.075673 6.173363 46 1 0 -0.493027 6.482793 3.647101 47 1 0 -2.268688 6.487753 3.597696 48 1 0 -1.344301 7.409093 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410558 3.869597 5.494336 2.822014 0.000000 6 N 5.903551 5.169917 6.066635 3.049075 1.349048 7 N 7.600614 5.291526 5.338547 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341736 9 N 9.345731 12.620654 13.038710 8.928112 10.060441 10 C 7.186175 5.817389 5.932481 3.982871 2.080086 11 C 6.561673 3.987715 5.025053 3.737053 1.345318 12 C 4.052625 3.007533 5.792421 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744855 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866506 18 C 2.542094 6.307697 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148088 7.894877 9.063121 20 C 3.980492 7.581794 9.431818 4.690863 5.974307 21 C 4.701271 8.664643 10.770022 6.003683 6.946034 22 C 6.075833 9.885868 11.548665 6.882473 7.847679 23 C 6.760517 10.151415 11.123769 6.684768 7.900951 24 C 6.290485 9.250090 9.833364 5.536756 7.061160 25 C 4.973157 7.935803 8.917149 4.407176 6.050387 26 C 5.253350 2.376715 3.627328 2.356213 2.963608 27 C 6.423285 3.627202 2.350919 2.645232 3.575217 28 C 7.601751 4.083195 1.345368 4.031754 4.576937 29 C 7.845740 3.620655 2.355084 4.944346 5.053953 30 C 6.922779 2.347202 3.613452 4.795263 4.638891 31 C 5.590266 1.356291 4.072519 3.683150 3.632075 32 H 7.976573 6.891712 6.553106 4.702680 3.121997 33 H 6.739746 3.371360 4.819687 4.225099 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216573 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785044 37 H 4.427606 8.672811 11.300084 6.506777 7.189636 38 H 6.778053 10.746992 12.588989 7.901556 8.687679 39 H 7.115988 9.694372 9.672138 5.731795 7.401232 40 H 4.910686 7.321578 7.925054 3.572346 5.577222 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988992 6.016777 43 H 7.363399 2.559503 4.513596 5.765325 5.376938 44 H 4.115157 2.312182 6.119311 3.364116 2.073144 45 H 3.468122 3.841209 6.736669 2.722466 2.044616 46 H 4.222894 4.648065 5.540263 2.598877 5.137940 47 H 3.519452 4.381915 6.627882 3.930628 5.937805 48 H 4.645584 3.478847 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373327 0.000000 9 N 9.058894 11.125139 7.617773 0.000000 10 C 1.321489 1.358154 5.688583 9.811665 0.000000 11 C 2.203812 1.321254 5.611516 11.217232 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270817 4.339005 2.937753 9.936378 4.233195 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701947 6.829591 3.157886 10.329807 6.703240 16 C 4.697467 6.389790 1.303871 8.880534 5.955005 17 C 5.975136 7.989157 2.304894 7.760506 7.295627 18 C 5.184266 7.302431 1.376093 6.856753 6.486263 19 C 8.127965 10.255590 6.472094 1.163149 8.968483 20 C 5.548386 7.778879 2.454813 5.389979 6.765631 21 C 6.433608 8.692748 3.724314 4.831485 7.614244 22 C 7.146322 9.399243 4.867688 3.508779 8.213942 23 C 7.079889 9.276822 5.075493 2.592391 8.043698 24 C 6.282662 8.422758 4.238722 3.510132 7.240213 25 C 5.466519 7.634840 2.858027 4.833092 6.560847 26 C 3.970473 4.236543 4.396730 11.259696 4.553491 27 C 4.302729 4.256871 5.161151 11.412797 4.605516 28 C 5.370629 4.787567 6.516201 12.722894 5.422540 29 C 6.071518 5.271223 7.188680 13.818817 6.119102 30 C 5.841228 5.250453 6.664542 13.701313 6.079291 31 C 4.860591 4.753972 5.332191 12.487252 5.347588 32 H 2.100277 2.150284 6.310794 9.501745 1.081547 33 H 3.231305 2.149673 6.098004 12.163911 3.146042 34 H 3.220333 4.959854 1.883494 8.088090 4.327517 35 H 5.083679 6.091979 3.317924 10.926096 6.120786 36 H 6.837856 8.880972 3.348658 7.721339 8.147738 37 H 6.795187 9.018850 4.065618 5.637398 8.007464 38 H 7.966364 10.206081 5.828412 3.488495 9.005219 39 H 6.557333 8.569936 4.881162 3.491464 7.384995 40 H 5.086974 7.131043 2.510439 5.649563 6.148320 41 H 4.084753 4.315102 4.907274 10.598838 4.391762 42 H 7.009718 5.978374 8.265160 14.817331 6.928558 43 H 6.645920 5.945727 7.426261 14.618493 6.865286 44 H 3.260386 3.971233 4.055447 10.893033 4.124815 45 H 2.520158 4.199225 2.741641 9.135515 3.756953 46 H 5.585000 6.840571 2.961150 9.583721 6.565430 47 H 6.613383 7.834645 3.474055 10.542411 7.680088 48 H 6.031486 6.810635 4.159027 11.274091 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731510 4.782190 3.914760 4.692839 18 C 6.609501 4.329695 4.227928 3.662465 4.346791 19 C 10.259315 8.881901 8.854027 8.890793 9.230501 20 C 7.305627 5.296641 5.227192 4.916818 5.465515 21 C 8.280673 6.320714 6.463663 6.130269 6.765420 22 C 9.149048 7.396773 7.524671 7.324616 7.873633 23 C 9.148680 7.595586 7.557666 7.515907 7.905021 24 C 8.275266 6.769647 6.534997 6.570472 6.833006 25 C 7.311266 5.579262 5.285952 5.210502 5.525363 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784725 4.699760 29 C 4.498676 5.047430 4.346545 5.135825 5.140768 30 C 4.214215 4.366170 3.844328 4.425914 4.669256 31 C 3.565259 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519123 4.804053 5.818811 34 H 4.338190 2.656878 1.921419 2.480038 3.058312 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077956 5.685116 5.841080 4.953383 5.698569 37 H 8.522911 6.465591 6.754529 6.299392 7.053927 38 H 9.981511 8.251831 8.484835 8.258920 8.859734 39 H 8.529417 7.239259 6.882682 7.046284 7.166817 40 H 6.775852 5.112850 4.579437 4.582292 4.737594 41 H 3.843127 3.799798 2.721869 3.875351 3.838898 42 H 5.323021 6.092462 5.430839 6.189789 6.112518 43 H 4.883187 5.049012 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713689 32 H 6.742785 7.899971 7.000941 8.754364 7.067406 33 H 5.678764 7.567941 7.152581 11.175945 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637900 13.545657 9.826043 44 H 3.364404 5.084670 4.956131 9.801097 6.064944 45 H 2.554751 3.868032 3.482113 8.045064 4.412428 46 H 2.756352 4.800021 4.171414 8.521412 5.053212 47 H 2.703750 4.533902 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953857 7.854232 6.653597 27 C 8.631962 9.526695 9.276598 8.065698 6.996291 28 C 10.018277 10.911243 10.636135 9.404701 8.362128 29 C 10.782673 11.776742 11.628586 10.451182 9.325323 30 C 10.267711 11.364895 11.380584 10.295881 9.077245 31 C 8.911582 10.035202 10.113272 9.079632 7.826275 32 H 7.823546 8.251840 7.974955 7.226957 6.743130 33 H 9.005243 9.959588 10.014578 9.120707 8.074683 34 H 5.036431 5.925832 5.772511 4.664972 3.476286 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278575 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577511 7.315504 6.349738 42 H 11.861380 12.843073 12.665590 11.468483 10.366063 43 H 11.001874 12.151920 12.250623 11.211193 9.959056 44 H 7.010623 8.165481 8.485956 7.726764 6.498291 45 H 5.331479 6.429956 6.739188 6.040903 4.859251 46 H 6.417608 7.396499 7.258847 6.092115 4.864798 47 H 6.812396 7.961408 8.093385 7.110751 5.799127 48 H 7.819728 8.912244 8.891408 7.766870 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003700 7.075288 33 H 3.018910 3.481528 3.849931 3.845898 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588567 10.018197 9.197051 37 H 8.273245 9.076817 10.449925 11.100009 10.460135 38 H 9.978303 10.545613 11.931032 12.767677 12.311521 39 H 8.081003 8.106305 9.389806 10.529004 10.516394 40 H 5.844097 6.074369 7.418313 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330383 3.686415 4.788440 5.494098 5.260593 47 H 4.010217 4.749825 5.681563 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384309 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954917 4.911325 0.000000 35 H 2.820580 7.100367 4.726619 3.485012 0.000000 36 H 7.826836 8.702821 8.494184 5.181380 5.218364 37 H 9.080455 8.285088 9.183336 5.565405 6.814439 38 H 10.967212 8.999709 10.797559 6.948129 8.936903 39 H 9.378631 7.280384 9.398011 4.963886 8.061436 40 H 7.076274 6.399091 7.495934 2.707384 5.603933 41 H 3.371094 5.068164 4.058599 3.174318 4.530464 42 H 3.392060 7.764007 4.608201 6.933762 6.070017 43 H 2.137565 7.881416 3.954691 6.553470 4.571054 44 H 2.792004 5.162236 2.694241 3.639104 2.571643 45 H 4.094197 4.606681 3.797305 2.549807 3.052570 46 H 4.261733 7.299519 6.146611 2.623856 3.063630 47 H 4.435728 8.523279 6.748380 3.873245 2.518946 48 H 3.082651 7.767275 5.619041 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737208 9.999342 7.254182 5.385842 42 H 11.086353 12.184551 13.838424 11.504245 9.449569 43 H 9.710699 11.110896 13.067712 11.483662 9.191340 44 H 5.971070 7.013165 8.966899 8.252872 6.073593 45 H 4.767251 5.424348 7.242421 6.626233 4.571473 46 H 5.816235 6.863622 8.427884 6.311731 3.970333 47 H 5.433842 7.013337 8.901913 7.516224 5.117624 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458495 6.095853 4.759805 4.397127 47 H 4.917698 6.928895 6.018020 4.917782 4.842366 48 H 3.562239 5.191768 4.590870 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371811136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827901487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000024 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003191 -0.000002041 2 9 -0.000000447 -0.000001525 -0.000000887 3 9 0.000002362 0.000003037 0.000001435 4 8 0.000000697 0.000000804 0.000000507 5 7 -0.000002029 0.000000671 0.000001199 6 7 -0.000002523 0.000001535 0.000001368 7 7 -0.000002700 0.000002371 0.000002197 8 7 0.000000391 -0.000000959 -0.000000802 9 7 -0.000000010 0.000001677 0.000001137 10 6 -0.000002884 0.000002380 0.000002372 11 6 -0.000002658 0.000001143 0.000001461 12 6 -0.000001346 -0.000000196 0.000000131 13 6 0.000000054 -0.000000134 -0.000000147 14 6 0.000000846 -0.000001195 -0.000001129 15 6 0.000002424 -0.000001117 -0.000001353 16 6 0.000000517 -0.000001811 -0.000001166 17 6 -0.000000417 -0.000002833 -0.000001727 18 6 0.000000018 -0.000001580 -0.000001092 19 6 -0.000000132 0.000001203 0.000000678 20 6 -0.000000057 -0.000000881 -0.000000605 21 6 -0.000000843 -0.000001392 -0.000000695 22 6 -0.000000852 -0.000000716 -0.000000275 23 6 0.000000085 0.000000386 0.000000325 24 6 0.000000760 0.000000943 0.000000529 25 6 0.000000705 0.000000330 -0.000000021 26 6 0.000000615 0.000000327 0.000000012 27 6 0.000001212 0.000001512 0.000000765 28 6 0.000001649 0.000001909 0.000000871 29 6 0.000001281 0.000001201 0.000000458 30 6 0.000000501 0.000000037 -0.000000054 31 6 0.000000296 -0.000000423 -0.000000309 32 1 -0.000003136 0.000003153 0.000002860 33 1 -0.000002336 0.000000920 0.000001115 34 1 0.000000604 0.000000514 0.000000112 35 1 0.000000422 -0.000002007 -0.000001416 36 1 -0.000000845 -0.000003472 -0.000002117 37 1 -0.000001463 -0.000002292 -0.000001133 38 1 -0.000001452 -0.000001096 -0.000000362 39 1 0.000001363 0.000001861 0.000000880 40 1 0.000001361 0.000000651 0.000000126 41 1 0.000001585 0.000002102 0.000000987 42 1 0.000001571 0.000001555 0.000000617 43 1 0.000000273 -0.000000570 -0.000000452 44 1 -0.000001897 -0.000001054 -0.000000181 45 1 -0.000001800 -0.000000716 -0.000000082 46 1 0.000002882 -0.000000339 -0.000000923 47 1 0.000002907 -0.000001896 -0.000001962 48 1 0.000002787 -0.000000826 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001453 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 0.000000038 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 16 100 DE= 1.91D-11 DEPred=-1.03D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00285 0.00331 0.00426 0.00848 Eigenvalues --- 0.00896 0.01072 0.01445 0.01585 0.01650 Eigenvalues --- 0.01809 0.01910 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02283 0.02306 0.02434 Eigenvalues --- 0.02489 0.02581 0.02995 0.03357 0.04522 Eigenvalues --- 0.04803 0.04836 0.05170 0.05530 0.05553 Eigenvalues --- 0.05644 0.06018 0.06298 0.06671 0.06881 Eigenvalues --- 0.07732 0.08427 0.08484 0.09453 0.12556 Eigenvalues --- 0.15084 0.15726 0.15804 0.15915 0.15998 Eigenvalues --- 0.16002 0.16003 0.16003 0.16009 0.16017 Eigenvalues --- 0.16031 0.16057 0.16163 0.16916 0.18474 Eigenvalues --- 0.19444 0.19473 0.20935 0.22053 0.22172 Eigenvalues --- 0.22656 0.22994 0.23412 0.23697 0.23941 Eigenvalues --- 0.24433 0.24679 0.24895 0.25005 0.25043 Eigenvalues --- 0.25105 0.25366 0.25845 0.25964 0.27344 Eigenvalues --- 0.28489 0.29488 0.30268 0.30430 0.30836 Eigenvalues --- 0.31462 0.33310 0.34437 0.34472 0.34540 Eigenvalues --- 0.34665 0.34778 0.34962 0.34991 0.35318 Eigenvalues --- 0.35362 0.35389 0.35428 0.35430 0.35510 Eigenvalues --- 0.35772 0.35936 0.36186 0.36498 0.37060 Eigenvalues --- 0.40479 0.41307 0.42111 0.42308 0.42491 Eigenvalues --- 0.43041 0.43740 0.45383 0.45897 0.46459 Eigenvalues --- 0.46583 0.46938 0.47058 0.47235 0.47423 Eigenvalues --- 0.47870 0.48008 0.49195 0.50953 0.52248 Eigenvalues --- 0.52753 0.53919 0.54362 0.55902 0.59401 Eigenvalues --- 0.64398 0.67632 1.27249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.64774628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62130018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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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 0.000030 0.000004 NO Predicted change in Energy=-1.322123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.980028 6.701040 2 9 0 -2.023373 10.794037 2.825022 3 9 0 2.453613 9.489732 0.045711 4 8 0 1.048726 8.394753 4.496549 5 7 0 1.085640 11.151004 5.101074 6 7 0 2.099162 10.864253 5.943972 7 7 0 2.720133 12.465405 4.470023 8 7 0 -0.528353 7.361670 6.474602 9 7 0 3.815265 4.274220 11.918050 10 6 0 3.051937 11.679417 5.526768 11 6 0 1.474381 12.097735 4.227884 12 6 0 -0.145473 10.401981 5.141273 13 6 0 -0.085828 9.166868 4.199560 14 6 0 -1.387695 8.318536 4.368462 15 6 0 -1.373747 7.096065 3.443590 16 6 0 -1.518343 7.871267 5.796140 17 6 0 -2.201467 7.295575 8.058540 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017586 4.745713 11.214971 20 6 0 0.113073 6.454867 8.663755 21 6 0 -0.089207 6.422495 10.051703 22 6 0 0.858078 5.859991 10.892429 23 6 0 2.036352 5.324104 10.351620 24 6 0 2.254330 5.359046 8.967175 25 6 0 1.297631 5.920796 8.135314 26 6 0 0.057071 9.646513 2.764077 27 6 0 1.197631 9.329738 2.026552 28 6 0 1.341923 9.809621 0.732611 29 6 0 0.382590 10.608158 0.125775 30 6 0 -0.760676 10.930801 0.851131 31 6 0 -0.902511 10.449407 2.143536 32 1 0 4.019789 11.711723 6.008392 33 1 0 0.825662 12.483173 3.454268 34 1 0 0.860965 7.951816 5.348071 35 1 0 -2.244082 8.951533 4.121471 36 1 0 -2.739462 7.102553 8.976076 37 1 0 -0.985722 6.856999 10.482773 38 1 0 0.698338 5.840139 11.965560 39 1 0 3.167684 4.944148 8.553207 40 1 0 1.457908 5.943536 7.062763 41 1 0 1.969161 8.714687 2.472967 42 1 0 0.530379 10.966635 -0.887202 43 1 0 -1.543320 11.551553 0.427779 44 1 0 -0.972215 11.058499 4.867398 45 1 0 -0.283420 10.075678 6.173361 46 1 0 -0.493038 6.482801 3.647096 47 1 0 -2.268700 6.487765 3.597702 48 1 0 -1.344318 7.409104 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887540 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625051 4.241268 4.794022 0.000000 5 N 5.410570 3.869599 5.494349 2.822008 0.000000 6 N 5.903555 5.169920 6.066665 3.049078 1.349047 7 N 7.600627 5.291536 5.338558 4.400513 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341728 9 N 9.345732 12.620652 13.038715 8.928113 10.060425 10 C 7.186181 5.817396 5.932511 3.982865 2.080086 11 C 6.561690 3.987723 5.025052 3.737036 1.345318 12 C 4.052640 3.007530 5.792426 2.422961 1.441628 13 C 4.016807 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900298 2.440975 3.831055 15 C 3.744847 3.805212 5.650125 2.943415 5.023780 16 C 1.736077 4.198235 7.173792 2.924520 4.245057 17 C 1.715362 6.297671 9.523104 4.945677 5.866515 18 C 2.542094 6.307699 8.759632 4.032418 5.282369 19 C 8.185283 11.505856 12.148092 7.894878 9.063106 20 C 3.980493 7.581794 9.431820 4.690865 5.974302 21 C 4.701270 8.664657 10.770040 6.003701 6.946063 22 C 6.075833 9.885880 11.548682 6.882489 7.847700 23 C 6.760519 10.151414 11.123772 6.684769 7.900939 24 C 6.290488 9.250076 9.833351 5.536740 7.061115 25 C 4.973161 7.935789 8.917134 4.407157 6.050341 26 C 5.253354 2.376715 3.627328 2.356213 2.963614 27 C 6.423285 3.627202 2.350919 2.645233 3.575226 28 C 7.601750 4.083195 1.345368 4.031754 4.576949 29 C 7.845740 3.620655 2.355085 4.944346 5.053965 30 C 6.922781 2.347202 3.613452 4.795263 4.638900 31 C 5.590270 1.356292 4.072519 3.683150 3.632082 32 H 7.976575 6.891720 6.553146 4.702677 3.121996 33 H 6.739769 3.371369 4.819665 4.225078 2.134065 34 H 4.087424 4.771101 5.746019 0.978028 3.216564 35 H 2.857147 2.263694 6.242581 3.360547 4.109056 36 H 2.451842 7.209389 10.602738 6.007188 6.785056 37 H 4.427604 8.672839 11.300114 6.506808 7.189694 38 H 6.778051 10.747011 12.589016 7.901579 8.687718 39 H 7.115992 9.694348 9.672110 5.731766 7.401161 40 H 4.910692 7.321552 7.925020 3.572303 5.577143 41 H 6.562664 4.515304 2.593638 2.245984 3.690961 42 H 8.884603 4.509108 2.598153 5.988993 6.016790 43 H 7.363403 2.559503 4.513597 5.765325 5.376947 44 H 4.115178 2.312179 6.119313 3.364116 2.073145 45 H 3.468134 3.841204 6.736674 2.722466 2.044615 46 H 4.222888 4.648063 5.540249 2.598878 5.137937 47 H 3.519437 4.381917 6.627872 3.930629 5.937804 48 H 4.645576 3.478846 4.927507 3.332813 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410611 6.373313 0.000000 9 N 9.058871 11.125103 7.617774 0.000000 10 C 1.321489 1.358154 5.688568 9.811630 0.000000 11 C 2.203812 1.321254 5.611506 11.217208 2.085850 12 C 2.428252 3.594440 3.341834 9.957991 3.464661 13 C 3.270821 4.339000 2.937752 9.936379 4.233196 14 C 4.595767 5.837901 2.467770 10.021155 5.687488 15 C 5.701951 6.829586 3.157890 10.329817 6.703240 16 C 4.697462 6.389786 1.303871 8.880535 5.954999 17 C 5.975137 7.989164 2.304894 7.760507 7.295628 18 C 5.184259 7.302426 1.376093 6.856754 6.486254 19 C 8.127943 10.255557 6.472095 1.163149 8.968449 20 C 5.548374 7.778864 2.454814 5.389979 6.765614 21 C 6.433632 8.692774 3.724318 4.831484 7.614266 22 C 7.146338 9.399258 4.867692 3.508778 8.213955 23 C 7.079869 9.276795 5.075495 2.592391 8.043668 24 C 6.282605 8.422689 4.238720 3.510132 7.240142 25 C 5.466461 7.634774 2.858024 4.833092 6.560778 26 C 3.970486 4.236545 4.396729 11.259697 4.553502 27 C 4.302752 4.256874 5.161150 11.412800 4.605535 28 C 5.370656 4.787578 6.516200 12.722897 5.422566 29 C 6.071542 5.271239 7.188679 13.818819 6.119128 30 C 5.841244 5.250469 6.664541 13.701314 6.079311 31 C 4.860602 4.753982 5.332190 12.487252 5.347601 32 H 2.100277 2.150284 6.310777 9.501701 1.081547 33 H 3.231305 2.149673 6.097997 12.163890 3.146042 34 H 3.220328 4.959835 1.883494 8.088091 4.327504 35 H 5.083677 6.091980 3.317924 10.926097 6.120786 36 H 6.837859 8.880984 3.348658 7.721342 8.147742 37 H 6.795242 9.018911 4.065626 5.637396 8.007521 38 H 7.966401 10.206120 5.828417 3.488495 9.005256 39 H 6.557247 8.569832 4.881157 3.491465 7.384889 40 H 5.086880 7.130939 2.510432 5.649562 6.148214 41 H 4.084778 4.315099 4.907272 10.598841 4.391779 42 H 7.009743 5.978394 8.265159 14.817333 6.928587 43 H 6.645934 5.945746 7.426261 14.618492 6.865305 44 H 3.260383 3.971237 4.055449 10.893030 4.124816 45 H 2.520152 4.199225 2.741638 9.135512 3.756949 46 H 5.585003 6.840558 2.961157 9.583735 6.565427 47 H 6.613384 7.834640 3.474057 10.542419 7.680086 48 H 6.031495 6.810633 4.159032 11.274102 6.881869 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320397 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808929 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952648 2.505943 1.501793 2.481197 17 C 7.158667 4.731523 4.782195 3.914760 4.692833 18 C 6.609501 4.329701 4.227931 3.662466 4.346792 19 C 10.259293 8.881898 8.854027 8.890796 9.230510 20 C 7.305619 5.296644 5.227194 4.916819 5.465518 21 C 8.280702 6.320743 6.463681 6.130275 6.765419 22 C 9.149068 7.396795 7.524686 7.324622 7.873635 23 C 9.148662 7.595584 7.557667 7.515909 7.905029 24 C 8.275211 6.769621 6.534983 6.570471 6.833020 25 C 7.311212 5.579233 5.285935 5.210500 5.525377 26 C 3.187474 2.502562 1.520227 2.534743 3.002293 27 C 3.547430 3.557404 2.528983 3.631939 3.689076 28 C 4.179706 4.690367 3.804121 4.784722 4.699751 29 C 4.498682 5.047433 4.346545 5.135822 5.140760 30 C 4.214223 4.366171 3.844328 4.425912 4.669251 31 C 3.565264 3.092214 2.557168 3.118703 3.627273 32 H 3.130226 4.451598 5.157931 6.591204 7.548029 33 H 1.080685 2.849640 3.519112 4.804050 5.818801 34 H 4.338173 2.656876 1.921418 2.480038 3.058316 35 H 4.872051 2.747354 2.170375 1.093202 2.158649 36 H 8.077972 5.685130 5.841085 4.953382 5.698562 37 H 8.522973 6.465643 6.754560 6.299403 7.053922 38 H 9.981552 8.251867 8.484857 8.258928 8.859732 39 H 8.529332 7.239215 6.882656 7.046280 7.166835 40 H 6.775763 5.112796 4.579402 4.582285 4.737616 41 H 3.843118 3.799802 2.721869 3.875348 3.838891 42 H 5.323028 6.092465 5.430840 6.189785 6.112510 43 H 4.883199 5.049012 4.694394 5.099568 5.382866 44 H 2.734012 1.090654 2.193162 2.815841 4.229580 45 H 3.311111 1.091195 2.181942 2.750388 4.185518 46 H 5.977921 4.208722 2.770425 2.165803 1.092317 47 H 6.773444 4.712939 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032591 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264379 1.429242 2.797590 24 C 5.531706 4.942660 3.759901 2.451800 2.424432 25 C 4.147985 3.760266 2.481772 3.717977 1.402733 26 C 3.850562 6.217655 5.717387 10.207845 6.707902 27 C 4.869645 7.216409 6.519830 10.428450 7.313933 28 C 6.130062 8.517351 7.879109 11.761415 8.698707 29 C 6.577017 8.976598 8.525819 12.817243 9.498398 30 C 5.864122 8.199847 7.934002 12.646729 9.046244 31 C 4.513044 6.827973 6.574229 11.410093 7.713691 32 H 6.742778 7.899967 7.000928 8.754322 7.067384 33 H 5.678767 7.567958 7.152585 11.175926 7.999188 34 H 2.422470 4.141954 3.118422 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941768 37 H 4.824620 2.747234 2.727793 4.584770 2.162842 38 H 6.863009 5.078579 4.648774 2.672090 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765442 4.026240 2.680696 4.594367 2.152491 41 H 4.890554 7.113835 6.241523 9.657877 6.846730 42 H 7.644974 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762135 8.637902 13.545657 9.826044 44 H 3.364412 5.084687 4.956141 9.801095 6.064949 45 H 2.554752 3.868045 3.482120 8.045061 4.412431 46 H 2.756353 4.800018 4.171417 8.521425 5.053219 47 H 2.703747 4.533890 4.422267 9.434106 5.598109 48 H 3.435149 5.727505 5.398277 10.192263 6.504680 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970269 9.002748 8.953858 7.854218 6.653581 27 C 8.631979 9.526711 9.276600 8.065684 6.996275 28 C 10.018295 10.911260 10.636137 9.404687 8.362113 29 C 10.782690 11.776757 11.628587 10.451169 9.325308 30 C 10.267727 11.364909 11.380585 10.295867 9.077230 31 C 8.911599 10.035215 10.113273 9.079618 7.826260 32 H 7.823563 8.251848 7.974918 7.226876 6.743053 33 H 9.005273 9.959610 10.014564 9.120659 8.074635 34 H 5.036447 5.925845 5.772512 4.664958 3.476268 35 H 6.797586 8.063926 8.384218 7.524794 6.151426 36 H 2.939949 4.261298 5.278579 5.289410 4.289703 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180970 8.959417 8.577514 7.315490 6.349721 42 H 11.861397 12.843088 12.665592 11.468470 10.366049 43 H 11.001890 12.151933 12.250623 11.211180 9.959042 44 H 7.010653 8.165504 8.485956 7.726741 6.498267 45 H 5.331511 6.429980 6.739187 6.040877 4.859221 46 H 6.417609 7.396503 7.258859 6.092134 4.864817 47 H 6.812384 7.961400 8.093391 7.110769 5.799146 48 H 7.819729 8.912247 8.891418 7.766884 6.490527 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522120 5.430790 6.214727 7.003732 7.075312 33 H 3.018897 3.481507 3.849912 3.845889 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271950 8.291980 9.588568 10.018198 9.197054 37 H 8.273275 9.076847 10.449956 11.100040 10.460165 38 H 9.978327 10.545638 11.931058 12.767702 12.311543 39 H 8.080976 8.106278 9.389779 10.528977 10.516369 40 H 5.844064 6.074334 7.418281 8.428333 8.269178 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970801 4.900143 4.951898 4.023861 45 H 3.453018 4.466091 5.684566 6.107405 5.411575 46 H 3.330378 3.686404 4.788427 5.494087 5.260585 47 H 4.010215 4.749818 5.681555 6.005102 5.436760 48 H 2.665497 3.207387 3.968310 4.286390 3.889948 31 32 33 34 35 31 C 0.000000 32 H 6.384324 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954905 4.911307 0.000000 35 H 2.820579 7.100366 4.726623 3.485011 0.000000 36 H 7.826840 8.702819 8.494206 5.181384 5.218363 37 H 9.080485 8.285141 9.183400 5.565433 6.814449 38 H 10.967234 8.999743 10.797601 6.948150 8.936909 39 H 9.378606 7.280264 9.397933 4.963861 8.061429 40 H 7.076245 6.398977 7.495853 2.707341 5.603925 41 H 3.371094 5.068188 4.058574 3.174318 4.530462 42 H 3.392060 7.764043 4.608193 6.933762 6.070015 43 H 2.137565 7.881439 3.954697 6.553470 4.571053 44 H 2.792003 5.162235 2.694252 3.639104 2.571646 45 H 4.094196 4.606676 3.797309 2.549806 3.052565 46 H 4.261728 7.299517 6.146594 2.623862 3.063630 47 H 4.435727 8.523277 6.748375 3.873247 2.518947 48 H 3.082647 7.767283 5.619030 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325089 0.000000 38 H 4.727491 2.463477 0.000000 39 H 6.303325 4.963164 4.306347 0.000000 40 H 4.756259 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737239 9.999367 7.254154 5.385804 42 H 11.086354 12.184581 13.838449 11.504219 9.449539 43 H 9.710701 11.110925 13.067734 11.483638 9.191313 44 H 5.971089 7.013218 8.966936 8.252833 6.073547 45 H 4.767266 5.424404 7.242459 6.626190 4.571418 46 H 5.816231 6.863618 8.427885 6.311756 3.970363 47 H 5.433828 7.013314 8.901898 7.516252 5.117660 48 H 6.732676 8.112855 9.909474 8.021039 5.636732 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458526 5.948248 4.503274 0.000000 45 H 4.540852 7.162934 6.064426 1.773672 0.000000 46 H 3.524531 6.458484 6.095846 4.759808 4.397127 47 H 4.917690 6.928888 6.018018 4.917786 4.842363 48 H 3.562235 5.191759 4.590864 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371187771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827278297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1324 703. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000003258 -0.000002118 2 9 -0.000000439 -0.000001518 -0.000000955 3 9 0.000002354 0.000003055 0.000001424 4 8 0.000000672 0.000000883 0.000000173 5 7 -0.000002132 0.000001039 0.000000765 6 7 -0.000002166 0.000001423 0.000001765 7 7 -0.000003193 0.000002464 0.000002324 8 7 0.000000338 -0.000000973 -0.000000695 9 7 -0.000000051 0.000001718 0.000001099 10 6 -0.000002750 0.000002196 0.000002214 11 6 -0.000002346 0.000001234 0.000001414 12 6 -0.000001657 -0.000000662 0.000000080 13 6 0.000000277 0.000000029 -0.000000114 14 6 0.000000801 -0.000001465 -0.000000937 15 6 0.000002510 -0.000000975 -0.000001209 16 6 0.000000379 -0.000001628 -0.000001329 17 6 -0.000000454 -0.000002767 -0.000001809 18 6 -0.000000024 -0.000001620 -0.000000962 19 6 0.000000084 0.000001044 0.000000846 20 6 -0.000000029 -0.000000907 -0.000000538 21 6 -0.000000810 -0.000001337 -0.000000782 22 6 -0.000000701 -0.000000747 -0.000000299 23 6 -0.000000235 0.000000559 0.000000293 24 6 0.000000712 0.000000950 0.000000378 25 6 0.000000746 0.000000211 0.000000075 26 6 0.000000570 0.000000316 0.000000190 27 6 0.000001445 0.000001506 0.000000573 28 6 0.000001480 0.000001946 0.000001004 29 6 0.000001352 0.000001197 0.000000446 30 6 0.000000676 0.000000006 -0.000000200 31 6 0.000000082 -0.000000313 -0.000000239 32 1 -0.000003140 0.000003177 0.000002842 33 1 -0.000002296 0.000000827 0.000001210 34 1 0.000000519 0.000000441 0.000000323 35 1 0.000000376 -0.000001979 -0.000001426 36 1 -0.000000751 -0.000003517 -0.000002103 37 1 -0.000001493 -0.000002214 -0.000001125 38 1 -0.000001430 -0.000001067 -0.000000384 39 1 0.000001337 0.000001820 0.000000904 40 1 0.000001333 0.000000639 0.000000064 41 1 0.000001584 0.000002095 0.000001004 42 1 0.000001538 0.000001540 0.000000691 43 1 0.000000264 -0.000000583 -0.000000452 44 1 -0.000001906 -0.000000988 -0.000000295 45 1 -0.000001790 -0.000000673 0.000000059 46 1 0.000002857 -0.000000349 -0.000000940 47 1 0.000002880 -0.000001940 -0.000001990 48 1 0.000002792 -0.000000835 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001453 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 0.000000060 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 16 101 DE= -1.00D-11 DEPred=-1.32D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00252 0.00316 0.00352 0.00453 0.00843 Eigenvalues --- 0.00890 0.01060 0.01440 0.01585 0.01649 Eigenvalues --- 0.01809 0.01909 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02244 0.02283 0.02308 0.02432 Eigenvalues --- 0.02489 0.02587 0.02998 0.03358 0.04521 Eigenvalues --- 0.04817 0.04847 0.05172 0.05529 0.05549 Eigenvalues --- 0.05645 0.06016 0.06312 0.06659 0.06872 Eigenvalues --- 0.07634 0.08431 0.08473 0.09451 0.12537 Eigenvalues --- 0.15029 0.15708 0.15782 0.15908 0.15998 Eigenvalues --- 0.16002 0.16003 0.16003 0.16008 0.16018 Eigenvalues --- 0.16031 0.16055 0.16160 0.16886 0.18478 Eigenvalues --- 0.19430 0.19454 0.21007 0.22053 0.22161 Eigenvalues --- 0.22676 0.22998 0.23405 0.23698 0.23943 Eigenvalues --- 0.24423 0.24681 0.24881 0.25002 0.25045 Eigenvalues --- 0.25106 0.25369 0.25844 0.25957 0.27317 Eigenvalues --- 0.28517 0.29474 0.30260 0.30408 0.30810 Eigenvalues --- 0.31443 0.33311 0.34435 0.34470 0.34537 Eigenvalues --- 0.34670 0.34767 0.34960 0.34984 0.35319 Eigenvalues --- 0.35362 0.35389 0.35428 0.35433 0.35512 Eigenvalues --- 0.35770 0.35935 0.36179 0.36504 0.37054 Eigenvalues --- 0.40462 0.41317 0.42108 0.42301 0.42496 Eigenvalues --- 0.43022 0.43858 0.45384 0.45879 0.46461 Eigenvalues --- 0.46605 0.46934 0.47039 0.47236 0.47417 Eigenvalues --- 0.47870 0.48010 0.49099 0.50985 0.52215 Eigenvalues --- 0.52741 0.53982 0.54365 0.55890 0.59390 Eigenvalues --- 0.64281 0.67611 1.27230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.47106131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52463322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 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2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 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0.00000 0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000035 0.000004 NO Predicted change in Energy=-2.442545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980036 6.701042 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085627 11.151010 5.101072 6 7 0 2.099160 10.864260 5.943956 7 7 0 2.720097 12.465441 4.470023 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274196 11.918044 10 6 0 3.051921 11.679441 5.526753 11 6 0 1.474347 12.097758 4.227892 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373733 7.096054 3.443590 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745693 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051707 22 6 0 0.858103 5.860038 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254298 5.358978 8.967166 25 6 0 1.297602 5.920734 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019778 11.711753 6.008368 33 1 0 0.825615 12.483198 3.454288 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739453 7.102570 8.976082 37 1 0 -0.985669 6.857100 10.482780 38 1 0 0.698386 5.840229 11.965568 39 1 0 3.167628 4.944032 8.553193 40 1 0 1.457857 5.943434 7.062751 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530396 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972227 11.058486 4.867400 45 1 0 -0.283422 10.075672 6.173363 46 1 0 -0.493024 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597695 48 1 0 -1.344298 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869596 5.494335 2.822015 0.000000 6 N 5.903550 5.169916 6.066631 3.049075 1.349048 7 N 7.600612 5.291524 5.338547 4.400533 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620655 13.038711 8.928113 10.060445 10 C 7.186174 5.817387 5.932478 3.982873 2.080086 11 C 6.561670 3.987713 5.025054 3.737056 1.345318 12 C 4.052622 3.007533 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744857 3.805212 5.650136 2.943411 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894878 9.063124 20 C 3.980492 7.581793 9.431818 4.690863 5.974308 21 C 4.701271 8.664640 10.770019 6.003680 6.946029 22 C 6.075833 9.885866 11.548662 6.882471 7.847675 23 C 6.760517 10.151415 11.123769 6.684768 7.900954 24 C 6.290484 9.250092 9.833368 5.536760 7.061169 25 C 4.973157 7.935806 8.917153 4.407180 6.050396 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590265 1.356292 4.072519 3.683150 3.632074 32 H 7.976573 6.891711 6.553102 4.702682 3.121996 33 H 6.739742 3.371358 4.819691 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209383 10.602738 6.007183 6.785043 37 H 4.427606 8.672805 11.300078 6.506772 7.189625 38 H 6.778053 10.746988 12.588985 7.901552 8.687672 39 H 7.115987 9.694376 9.672144 5.731801 7.401246 40 H 4.910685 7.321583 7.925061 3.572355 5.577238 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115153 2.312183 6.119311 3.364116 2.073144 45 H 3.468119 3.841210 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540265 2.598876 5.137940 47 H 3.519455 4.381915 6.627883 3.930627 5.937805 48 H 4.645586 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058899 11.125146 7.617772 0.000000 10 C 1.321489 1.358154 5.688586 9.811673 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701947 6.829593 3.157885 10.329805 6.703240 16 C 4.697468 6.389791 1.303871 8.880533 5.955006 17 C 5.975136 7.989155 2.304894 7.760505 7.295627 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127970 10.255597 6.472093 1.163149 8.968490 20 C 5.548389 7.778882 2.454813 5.389978 6.765635 21 C 6.433604 8.692744 3.724313 4.831485 7.614240 22 C 7.146319 9.399240 4.867687 3.508779 8.213940 23 C 7.079893 9.276828 5.075493 2.592391 8.043704 24 C 6.282674 8.422772 4.238722 3.510132 7.240228 25 C 5.466531 7.634853 2.858028 4.833092 6.560861 26 C 3.970471 4.236542 4.396730 11.259696 4.553490 27 C 4.302726 4.256871 5.161151 11.412798 4.605514 28 C 5.370626 4.787567 6.516202 12.722894 5.422537 29 C 6.071515 5.271221 7.188680 13.818817 6.119099 30 C 5.841225 5.250451 6.664542 13.701314 6.079288 31 C 4.860589 4.753970 5.332191 12.487252 5.347586 32 H 2.100277 2.150284 6.310798 9.501755 1.081547 33 H 3.231305 2.149673 6.098005 12.163916 3.146042 34 H 3.220335 4.959858 1.883494 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120787 36 H 6.837856 8.880971 3.348658 7.721338 8.147738 37 H 6.795177 9.018838 4.065616 5.637398 8.007454 38 H 7.966358 10.206074 5.828411 3.488495 9.005213 39 H 6.557350 8.569957 4.881162 3.491464 7.385016 40 H 5.086993 7.131063 2.510441 5.649563 6.148342 41 H 4.084750 4.315104 4.907274 10.598838 4.391760 42 H 7.009715 5.978372 8.265161 14.817331 6.928554 43 H 6.645917 5.945724 7.426261 14.618493 6.865283 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840573 2.961149 9.583719 6.565431 47 H 6.613384 7.834646 3.474054 10.542409 7.680089 48 H 6.031485 6.810636 4.159027 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731508 4.782189 3.914761 4.692840 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230499 20 C 7.305629 5.296640 5.227192 4.916818 5.465514 21 C 8.280668 6.320709 6.463660 6.130267 6.765420 22 C 9.149045 7.396769 7.524669 7.324615 7.873633 23 C 9.148684 7.595586 7.557666 7.515906 7.905020 24 C 8.275277 6.769652 6.535000 6.570472 6.833003 25 C 7.311276 5.579267 5.285955 5.210503 5.525361 26 C 3.187478 2.502561 1.520227 2.534745 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690362 3.804121 4.784726 4.699760 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214214 4.366170 3.844328 4.425914 4.669257 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818812 34 H 4.338193 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685114 5.841079 4.953383 5.698571 37 H 8.522899 6.465581 6.754523 6.299390 7.053928 38 H 9.981504 8.251824 8.484831 8.258919 8.859734 39 H 8.529434 7.239268 6.882687 7.046285 7.166813 40 H 6.775869 5.112860 4.579444 4.582293 4.737590 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883185 5.049012 4.694394 5.099570 5.382871 44 H 2.734004 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742787 7.899972 7.000944 8.754373 7.067411 33 H 5.678764 7.567938 7.152581 11.175949 7.999193 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637899 13.545658 9.826043 44 H 3.364402 5.084666 4.956129 9.801098 6.064943 45 H 2.554751 3.868030 3.482112 8.045064 4.412427 46 H 2.756352 4.800022 4.171413 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953857 7.854235 6.653601 27 C 8.631959 9.526693 9.276598 8.065701 6.996295 28 C 10.018274 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113272 9.079635 7.826278 32 H 7.823543 8.251839 7.974963 7.226974 6.743145 33 H 9.005237 9.959584 10.014582 9.120717 8.074692 34 H 5.036428 5.925829 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261302 5.278574 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577511 7.315507 6.349742 42 H 11.861377 12.843070 12.665590 11.468487 10.366067 43 H 11.001871 12.151917 12.250623 11.211196 9.959059 44 H 7.010617 8.165476 8.485956 7.726768 6.498295 45 H 5.331473 6.429951 6.739188 6.040908 4.859256 46 H 6.417608 7.396499 7.258845 6.092111 4.864795 47 H 6.812398 7.961409 8.093384 7.110747 5.799123 48 H 7.819728 8.912243 8.891407 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214690 7.003695 7.075284 33 H 3.018912 3.481532 3.849934 3.845900 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197051 37 H 8.273239 9.076811 10.449919 11.100004 10.460129 38 H 9.978299 10.545609 11.931028 12.767673 12.311516 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418320 8.428370 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820579 7.100368 4.726618 3.485012 0.000000 36 H 7.826835 8.702821 8.494180 5.181379 5.218365 37 H 9.080449 8.285078 9.183324 5.565400 6.814436 38 H 10.967208 8.999703 10.797552 6.948126 8.936902 39 H 9.378636 7.280408 9.398026 4.963891 8.061437 40 H 7.076280 6.399114 7.495949 2.707393 5.603934 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.764002 4.608203 6.933762 6.070017 43 H 2.137565 7.881412 3.954689 6.553470 4.571054 44 H 2.792004 5.162236 2.694239 3.639104 2.571643 45 H 4.094198 4.606682 3.797304 2.549808 3.052572 46 H 4.261734 7.299520 6.146614 2.623855 3.063630 47 H 4.435728 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727501 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254189 5.385850 42 H 11.086352 12.184545 13.838419 11.504251 9.449575 43 H 9.710698 11.110890 13.067707 11.483667 9.191345 44 H 5.971067 7.013154 8.966892 8.252880 6.073601 45 H 4.767249 5.424337 7.242414 6.626241 4.571483 46 H 5.816236 6.863622 8.427884 6.311726 3.970328 47 H 5.433845 7.013341 8.901915 7.516218 5.117617 48 H 6.732684 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397127 47 H 4.917699 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371633297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827723639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000030 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000003209 -0.000002000 2 9 -0.000000460 -0.000001525 -0.000000875 3 9 0.000002364 0.000003032 0.000001442 4 8 0.000000768 0.000000802 0.000000498 5 7 -0.000002286 0.000000665 0.000001147 6 7 -0.000002352 0.000001480 0.000001549 7 7 -0.000002732 0.000002236 0.000002335 8 7 0.000000473 -0.000000951 -0.000000910 9 7 -0.000000012 0.000001678 0.000001135 10 6 -0.000002874 0.000002548 0.000002161 11 6 -0.000002406 0.000001255 0.000001416 12 6 -0.000001404 -0.000000291 0.000000087 13 6 -0.000000003 -0.000000144 -0.000000112 14 6 0.000000866 -0.000001177 -0.000001106 15 6 0.000002400 -0.000001116 -0.000001350 16 6 0.000000430 -0.000001799 -0.000001193 17 6 -0.000000467 -0.000002810 -0.000001785 18 6 -0.000000064 -0.000001597 -0.000000946 19 6 -0.000000120 0.000001198 0.000000688 20 6 -0.000000052 -0.000000868 -0.000000635 21 6 -0.000000857 -0.000001408 -0.000000643 22 6 -0.000000869 -0.000000707 -0.000000269 23 6 0.000000098 0.000000376 0.000000331 24 6 0.000000777 0.000000933 0.000000532 25 6 0.000000753 0.000000329 -0.000000038 26 6 0.000000598 0.000000316 0.000000040 27 6 0.000001279 0.000001493 0.000000722 28 6 0.000001603 0.000001954 0.000000845 29 6 0.000001291 0.000001180 0.000000483 30 6 0.000000540 0.000000026 -0.000000075 31 6 0.000000251 -0.000000368 -0.000000359 32 1 -0.000003188 0.000003129 0.000002855 33 1 -0.000002375 0.000000921 0.000001106 34 1 0.000000588 0.000000506 0.000000129 35 1 0.000000427 -0.000001998 -0.000001416 36 1 -0.000000838 -0.000003460 -0.000002132 37 1 -0.000001457 -0.000002294 -0.000001135 38 1 -0.000001454 -0.000001091 -0.000000365 39 1 0.000001360 0.000001861 0.000000874 40 1 0.000001360 0.000000647 0.000000113 41 1 0.000001591 0.000002093 0.000001002 42 1 0.000001566 0.000001553 0.000000632 43 1 0.000000274 -0.000000576 -0.000000441 44 1 -0.000001911 -0.000001031 -0.000000184 45 1 -0.000001788 -0.000000733 -0.000000058 46 1 0.000002897 -0.000000346 -0.000000919 47 1 0.000002914 -0.000001891 -0.000001962 48 1 0.000002787 -0.000000824 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003460 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000036 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 16 102 DE= -2.00D-11 DEPred=-2.44D-11 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00263 0.00296 0.00333 0.00429 0.00850 Eigenvalues --- 0.00895 0.01070 0.01449 0.01587 0.01650 Eigenvalues --- 0.01809 0.01910 0.02048 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02243 0.02284 0.02308 0.02434 Eigenvalues --- 0.02489 0.02585 0.02996 0.03358 0.04522 Eigenvalues --- 0.04806 0.04838 0.05169 0.05531 0.05553 Eigenvalues --- 0.05645 0.06017 0.06297 0.06671 0.06881 Eigenvalues --- 0.07706 0.08431 0.08475 0.09450 0.12556 Eigenvalues --- 0.15108 0.15702 0.15812 0.15916 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16018 Eigenvalues --- 0.16031 0.16054 0.16162 0.16936 0.18469 Eigenvalues --- 0.19451 0.19472 0.20969 0.22053 0.22163 Eigenvalues --- 0.22658 0.23000 0.23414 0.23697 0.23946 Eigenvalues --- 0.24440 0.24686 0.24882 0.25008 0.25044 Eigenvalues --- 0.25103 0.25374 0.25846 0.25964 0.27351 Eigenvalues --- 0.28503 0.29499 0.30264 0.30424 0.30834 Eigenvalues --- 0.31430 0.33315 0.34436 0.34472 0.34544 Eigenvalues --- 0.34671 0.34804 0.34982 0.34989 0.35319 Eigenvalues --- 0.35362 0.35389 0.35428 0.35433 0.35511 Eigenvalues --- 0.35772 0.35937 0.36198 0.36531 0.37064 Eigenvalues --- 0.40453 0.41312 0.42166 0.42307 0.42511 Eigenvalues --- 0.43032 0.43850 0.45384 0.45916 0.46439 Eigenvalues --- 0.46593 0.46923 0.47045 0.47244 0.47429 Eigenvalues --- 0.47869 0.48029 0.49148 0.50956 0.52268 Eigenvalues --- 0.52765 0.53981 0.54379 0.55921 0.59373 Eigenvalues --- 0.64334 0.67691 1.27236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.78869836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62504876D-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 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00002 -0.00002 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 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0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.453363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980030 6.701041 2 9 0 -2.023374 10.794035 2.825021 3 9 0 2.453617 9.489736 0.045714 4 8 0 1.048726 8.394753 4.496550 5 7 0 1.085638 11.151005 5.101074 6 7 0 2.099161 10.864254 5.943970 7 7 0 2.720128 12.465410 4.470022 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815264 4.274216 11.918048 10 6 0 3.051934 11.679421 5.526765 11 6 0 1.474376 12.097738 4.227884 12 6 0 -0.145474 10.401980 5.141274 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373745 7.096063 3.443590 16 6 0 -1.518343 7.871266 5.796140 17 6 0 -2.201466 7.295578 8.058541 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017586 4.745710 11.214970 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089203 6.422502 10.051704 22 6 0 0.858081 5.859998 10.892430 23 6 0 2.036351 5.324102 10.351619 24 6 0 2.254325 5.359036 8.967173 25 6 0 1.297627 5.920787 8.135313 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197633 9.329739 2.026553 28 6 0 1.341926 9.809623 0.732613 29 6 0 0.382593 10.608159 0.125777 30 6 0 -0.760675 10.930801 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019787 11.711728 6.008388 33 1 0 0.825655 12.483176 3.454270 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951531 4.121470 36 1 0 -2.739461 7.102557 8.976077 37 1 0 -0.985714 6.857013 10.482775 38 1 0 0.698345 5.840152 11.965561 39 1 0 3.167675 4.944131 8.553205 40 1 0 1.457901 5.943522 7.062761 41 1 0 1.969164 8.714690 2.472969 42 1 0 0.530382 10.966637 -0.887200 43 1 0 -1.543319 11.551552 0.427779 44 1 0 -0.972217 11.058497 4.867398 45 1 0 -0.283421 10.075677 6.173361 46 1 0 -0.493036 6.482799 3.647097 47 1 0 -2.268697 6.487763 3.597701 48 1 0 -1.344315 7.409102 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241268 4.794022 0.000000 5 N 5.410567 3.869599 5.494346 2.822009 0.000000 6 N 5.903554 5.169919 6.066659 3.049078 1.349048 7 N 7.600625 5.291534 5.338554 4.400515 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341730 9 N 9.345732 12.620652 13.038713 8.928112 10.060428 10 C 7.186180 5.817394 5.932505 3.982867 2.080086 11 C 6.561687 3.987721 5.025051 3.737038 1.345318 12 C 4.052636 3.007530 5.792425 2.422961 1.441628 13 C 4.016806 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900299 2.440976 3.831055 15 C 3.744849 3.805212 5.650127 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245058 17 C 1.715362 6.297670 9.523104 4.945676 5.866513 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185282 11.505857 12.148091 7.894877 9.063109 20 C 3.980493 7.581794 9.431819 4.690865 5.974303 21 C 4.701270 8.664655 10.770036 6.003698 6.946058 22 C 6.075833 9.885878 11.548678 6.882486 7.847697 23 C 6.760519 10.151414 11.123771 6.684769 7.900941 24 C 6.290487 9.250078 9.833353 5.536743 7.061123 25 C 4.973160 7.935791 8.917136 4.407159 6.050349 26 C 5.253353 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683151 3.632080 32 H 7.976574 6.891718 6.553138 4.702678 3.121996 33 H 6.739764 3.371367 4.819667 4.225081 2.134065 34 H 4.087423 4.771101 5.746019 0.978028 3.216566 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209388 10.602738 6.007187 6.785054 37 H 4.427604 8.672835 11.300109 6.506803 7.189685 38 H 6.778052 10.747008 12.589011 7.901575 8.687712 39 H 7.115991 9.694351 9.672114 5.731770 7.401174 40 H 4.910691 7.321556 7.925026 3.572310 5.577157 41 H 6.562664 4.515304 2.593638 2.245984 3.690960 42 H 8.884603 4.509108 2.598153 5.988993 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115174 2.312180 6.119313 3.364116 2.073145 45 H 3.468131 3.841205 6.736673 2.722466 2.044615 46 H 4.222890 4.648063 5.540251 2.598878 5.137937 47 H 3.519440 4.381917 6.627874 3.930629 5.937804 48 H 4.645578 3.478846 4.927509 3.332812 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373316 0.000000 9 N 9.058875 11.125110 7.617774 0.000000 10 C 1.321489 1.358154 5.688571 9.811637 0.000000 11 C 2.203812 1.321254 5.611508 11.217213 2.085850 12 C 2.428252 3.594440 3.341834 9.957992 3.464661 13 C 3.270820 4.339000 2.937752 9.936378 4.233196 14 C 4.595767 5.837902 2.467770 10.021155 5.687489 15 C 5.701951 6.829586 3.157889 10.329815 6.703240 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975137 7.989163 2.304894 7.760507 7.295627 18 C 5.184261 7.302427 1.376093 6.856754 6.486256 19 C 8.127948 10.255563 6.472094 1.163149 8.968456 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433629 8.692770 3.724318 4.831484 7.614263 22 C 7.146336 9.399256 4.867691 3.508778 8.213954 23 C 7.079873 9.276800 5.075495 2.592391 8.043674 24 C 6.282616 8.422701 4.238720 3.510132 7.240155 25 C 5.466472 7.634786 2.858024 4.833092 6.560791 26 C 3.970484 4.236544 4.396729 11.259696 4.553500 27 C 4.302748 4.256872 5.161150 11.412799 4.605531 28 C 5.370651 4.787575 6.516200 12.722896 5.422561 29 C 6.071537 5.271235 7.188679 13.818818 6.119123 30 C 5.841241 5.250465 6.664541 13.701313 6.079307 31 C 4.860600 4.753979 5.332190 12.487252 5.347599 32 H 2.100277 2.150284 6.310781 9.501709 1.081547 33 H 3.231305 2.149673 6.097999 12.163894 3.146042 34 H 3.220330 4.959838 1.883494 8.088090 4.327507 35 H 5.083678 6.091980 3.317924 10.926096 6.120786 36 H 6.837858 8.880981 3.348658 7.721342 8.147741 37 H 6.795233 9.018901 4.065625 5.637397 8.007512 38 H 7.966395 10.206114 5.828416 3.488495 9.005250 39 H 6.557263 8.569850 4.881158 3.491465 7.384908 40 H 5.086897 7.130957 2.510433 5.649562 6.148233 41 H 4.084773 4.315098 4.907273 10.598840 4.391776 42 H 7.009738 5.978389 8.265159 14.817332 6.928581 43 H 6.645931 5.945742 7.426261 14.618492 6.865301 44 H 3.260384 3.971237 4.055449 10.893030 4.124816 45 H 2.520153 4.199225 2.741639 9.135513 3.756950 46 H 5.585003 6.840560 2.961156 9.583732 6.565428 47 H 6.613384 7.834641 3.474056 10.542417 7.680086 48 H 6.031494 6.810633 4.159031 11.274100 6.881868 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158665 4.731520 4.782194 3.914760 4.692835 18 C 6.609501 4.329700 4.227931 3.662466 4.346792 19 C 10.259297 8.881898 8.854026 8.890795 9.230508 20 C 7.305621 5.296643 5.227193 4.916819 5.465518 21 C 8.280698 6.320738 6.463678 6.130274 6.765419 22 C 9.149065 7.396791 7.524683 7.324621 7.873634 23 C 9.148666 7.595584 7.557666 7.515909 7.905028 24 C 8.275221 6.769625 6.534985 6.570471 6.833017 25 C 7.311222 5.579238 5.285937 5.210500 5.525374 26 C 3.187474 2.502562 1.520227 2.534743 3.002293 27 C 3.547430 3.557403 2.528984 3.631940 3.689077 28 C 4.179705 4.690366 3.804121 4.784722 4.699753 29 C 4.498680 5.047432 4.346545 5.135823 5.140761 30 C 4.214221 4.366171 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157931 6.591204 7.548029 33 H 1.080685 2.849640 3.519114 4.804050 5.818802 34 H 4.338176 2.656876 1.921419 2.480039 3.058316 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077969 5.685127 5.841084 4.953382 5.698564 37 H 8.522963 6.465634 6.754555 6.299402 7.053923 38 H 9.981546 8.251861 8.484853 8.258926 8.859733 39 H 8.529347 7.239223 6.882660 7.046280 7.166831 40 H 6.775779 5.112805 4.579408 4.582286 4.737612 41 H 3.843118 3.799801 2.721869 3.875349 3.838893 42 H 5.323026 6.092464 5.430840 6.189786 6.112511 43 H 4.883196 5.049012 4.694394 5.099569 5.382867 44 H 2.734011 1.090654 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208722 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942660 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217655 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761414 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646729 9.046244 31 C 4.513044 6.827972 6.574228 11.410093 7.713690 32 H 6.742779 7.899968 7.000931 8.754331 7.067389 33 H 5.678766 7.567955 7.152585 11.175930 7.999189 34 H 2.422470 4.141953 3.118421 7.024999 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747235 2.727793 4.584770 2.162842 38 H 6.863009 5.078580 4.648774 2.672090 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765442 4.026239 2.680696 4.594367 2.152491 41 H 4.890555 7.113835 6.241523 9.657876 6.846730 42 H 7.644974 10.048182 9.605934 13.832882 10.571234 43 H 6.508796 8.762134 8.637902 13.545657 9.826044 44 H 3.364410 5.084683 4.956139 9.801096 6.064948 45 H 2.554752 3.868042 3.482119 8.045061 4.412431 46 H 2.756353 4.800019 4.171416 8.521423 5.053218 47 H 2.703747 4.533892 4.422267 9.434104 5.598108 48 H 3.435149 5.727507 5.398277 10.192260 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970266 9.002745 8.953858 7.854220 6.653584 27 C 8.631976 9.526708 9.276599 8.065686 6.996277 28 C 10.018292 10.911257 10.636136 9.404689 8.362115 29 C 10.782687 11.776755 11.628587 10.451171 9.325310 30 C 10.267725 11.364906 11.380584 10.295869 9.077232 31 C 8.911596 10.035213 10.113272 9.079620 7.826262 32 H 7.823561 8.251848 7.974925 7.226891 6.743067 33 H 9.005269 9.959607 10.014567 9.120667 8.074643 34 H 5.036444 5.925843 5.772512 4.664960 3.476271 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278579 5.289409 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180967 8.959414 8.577513 7.315491 6.349724 42 H 11.861394 12.843085 12.665591 11.468472 10.366051 43 H 11.001888 12.151931 12.250623 11.211182 9.959044 44 H 7.010648 8.165500 8.485956 7.726745 6.498271 45 H 5.331505 6.429976 6.739188 6.040881 4.859226 46 H 6.417609 7.396503 7.258856 6.092130 4.864814 47 H 6.812386 7.961401 8.093390 7.110766 5.799142 48 H 7.819729 8.912247 8.891416 7.766881 6.490525 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522118 5.430786 6.214720 7.003725 7.075307 33 H 3.018898 3.481509 3.849914 3.845889 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100380 36 H 7.271949 8.291980 9.588567 10.018197 9.197053 37 H 8.273270 9.076842 10.449951 11.100035 10.460160 38 H 9.978322 10.545634 11.931053 12.767697 12.311540 39 H 8.080980 8.106282 9.389783 10.528981 10.516373 40 H 5.844069 6.074339 7.418286 8.428338 8.269182 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951898 4.023861 45 H 3.453018 4.466090 5.684565 6.107405 5.411575 46 H 3.330378 3.686406 4.788429 5.494089 5.260587 47 H 4.010216 4.749819 5.681557 6.005103 5.436761 48 H 2.665497 3.207388 3.968311 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954908 4.911309 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826839 8.702819 8.494201 5.181383 5.218363 37 H 9.080480 8.285133 9.183390 5.565428 6.814448 38 H 10.967231 8.999738 10.797595 6.948146 8.936908 39 H 9.378610 7.280285 9.397946 4.963864 8.061430 40 H 7.076250 6.398997 7.495867 2.707348 5.603926 41 H 3.371094 5.068183 4.058578 3.174318 4.530462 42 H 3.392060 7.764035 4.608193 6.933762 6.070015 43 H 2.137565 7.881434 3.954694 6.553470 4.571053 44 H 2.792003 5.162235 2.694250 3.639104 2.571645 45 H 4.094196 4.606677 3.797309 2.549806 3.052566 46 H 4.261729 7.299518 6.146596 2.623861 3.063630 47 H 4.435728 8.523278 6.748375 3.873247 2.518947 48 H 3.082648 7.767281 5.619031 3.724051 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963164 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737234 9.999363 7.254158 5.385810 42 H 11.086353 12.184576 13.838445 11.504223 9.449543 43 H 9.710701 11.110921 13.067730 11.483641 9.191317 44 H 5.971085 7.013209 8.966929 8.252839 6.073555 45 H 4.767262 5.424395 7.242453 6.626197 4.571427 46 H 5.816232 6.863619 8.427885 6.311751 3.970357 47 H 5.433831 7.013318 8.901900 7.516247 5.117653 48 H 6.732677 8.112855 9.909474 8.021035 5.636728 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948248 4.503274 0.000000 45 H 4.540851 7.162934 6.064426 1.773673 0.000000 46 H 3.524533 6.458486 6.095847 4.759807 4.397127 47 H 4.917692 6.928889 6.018018 4.917785 4.842363 48 H 3.562236 5.191761 4.590865 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371505258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827595723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3258 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3334 924. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003240 -0.000002126 2 9 -0.000000416 -0.000001526 -0.000000965 3 9 0.000002371 0.000003050 0.000001410 4 8 0.000000658 0.000000893 0.000000189 5 7 -0.000002039 0.000001117 0.000000768 6 7 -0.000002213 0.000001415 0.000001730 7 7 -0.000003219 0.000002518 0.000002249 8 7 0.000000323 -0.000000983 -0.000000651 9 7 -0.000000058 0.000001719 0.000001094 10 6 -0.000002779 0.000002118 0.000002302 11 6 -0.000002440 0.000001164 0.000001406 12 6 -0.000001623 -0.000000617 0.000000087 13 6 0.000000274 0.000000039 -0.000000139 14 6 0.000000812 -0.000001460 -0.000000958 15 6 0.000002511 -0.000000985 -0.000001224 16 6 0.000000402 -0.000001646 -0.000001276 17 6 -0.000000402 -0.000002779 -0.000001819 18 6 0.000000015 -0.000001623 -0.000001004 19 6 0.000000127 0.000001023 0.000000884 20 6 -0.000000033 -0.000000900 -0.000000548 21 6 -0.000000810 -0.000001332 -0.000000826 22 6 -0.000000733 -0.000000728 -0.000000292 23 6 -0.000000247 0.000000566 0.000000278 24 6 0.000000704 0.000000956 0.000000346 25 6 0.000000707 0.000000230 0.000000073 26 6 0.000000580 0.000000315 0.000000151 27 6 0.000001394 0.000001512 0.000000618 28 6 0.000001497 0.000001926 0.000001027 29 6 0.000001353 0.000001205 0.000000424 30 6 0.000000641 0.000000014 -0.000000171 31 6 0.000000108 -0.000000348 -0.000000204 32 1 -0.000003095 0.000003182 0.000002865 33 1 -0.000002279 0.000000829 0.000001225 34 1 0.000000519 0.000000438 0.000000309 35 1 0.000000379 -0.000001982 -0.000001426 36 1 -0.000000766 -0.000003516 -0.000002090 37 1 -0.000001492 -0.000002224 -0.000001123 38 1 -0.000001430 -0.000001073 -0.000000369 39 1 0.000001351 0.000001817 0.000000902 40 1 0.000001337 0.000000637 0.000000088 41 1 0.000001573 0.000002102 0.000000995 42 1 0.000001540 0.000001546 0.000000673 43 1 0.000000259 -0.000000577 -0.000000458 44 1 -0.000001894 -0.000001001 -0.000000277 45 1 -0.000001782 -0.000000668 0.000000033 46 1 0.000002850 -0.000000344 -0.000000940 47 1 0.000002880 -0.000001941 -0.000001989 48 1 0.000002791 -0.000000839 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000058 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 16 103 DE= 1.23D-11 DEPred=-1.45D-11 R=-8.45D-01 Trust test=-8.45D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00253 0.00316 0.00357 0.00456 0.00845 Eigenvalues --- 0.00889 0.01060 0.01446 0.01587 0.01650 Eigenvalues --- 0.01809 0.01909 0.02046 0.02064 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02244 0.02283 0.02309 0.02432 Eigenvalues --- 0.02490 0.02587 0.03001 0.03367 0.04522 Eigenvalues --- 0.04818 0.04848 0.05171 0.05530 0.05549 Eigenvalues --- 0.05645 0.06016 0.06321 0.06662 0.06871 Eigenvalues --- 0.07622 0.08443 0.08473 0.09452 0.12544 Eigenvalues --- 0.15040 0.15694 0.15791 0.15910 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16018 Eigenvalues --- 0.16031 0.16052 0.16159 0.16900 0.18479 Eigenvalues --- 0.19447 0.19484 0.21016 0.22053 0.22164 Eigenvalues --- 0.22682 0.22998 0.23408 0.23704 0.23942 Eigenvalues --- 0.24428 0.24682 0.24877 0.25004 0.25044 Eigenvalues --- 0.25105 0.25360 0.25848 0.25960 0.27340 Eigenvalues --- 0.28526 0.29487 0.30259 0.30411 0.30817 Eigenvalues --- 0.31414 0.33312 0.34434 0.34472 0.34543 Eigenvalues --- 0.34677 0.34799 0.34990 0.34998 0.35319 Eigenvalues --- 0.35362 0.35389 0.35426 0.35433 0.35512 Eigenvalues --- 0.35769 0.35935 0.36190 0.36545 0.37073 Eigenvalues --- 0.40442 0.41314 0.42096 0.42302 0.42516 Eigenvalues --- 0.43019 0.43857 0.45384 0.45888 0.46458 Eigenvalues --- 0.46582 0.46924 0.47035 0.47244 0.47415 Eigenvalues --- 0.47871 0.48019 0.49068 0.50940 0.52224 Eigenvalues --- 0.52769 0.53962 0.54379 0.55888 0.59393 Eigenvalues --- 0.64276 0.67578 1.27218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.41846106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52572402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000031 0.000004 NO Predicted change in Energy=-1.920081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453637 9.489757 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864261 5.943955 7 7 0 2.720095 12.465443 4.470022 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815256 4.274194 11.918043 10 6 0 3.051920 11.679443 5.526752 11 6 0 1.474345 12.097759 4.227891 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318526 4.368459 15 6 0 -1.373733 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051708 22 6 0 0.858104 5.860037 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254297 5.358976 8.967165 25 6 0 1.297602 5.920733 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197643 9.329747 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711755 6.008366 33 1 0 0.825613 12.483199 3.454287 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102572 8.976083 37 1 0 -0.985668 6.857100 10.482781 38 1 0 0.698387 5.840229 11.965568 39 1 0 3.167627 4.944030 8.553193 40 1 0 1.457856 5.943433 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972227 11.058486 4.867400 45 1 0 -0.283422 10.075673 6.173363 46 1 0 -0.493023 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597696 48 1 0 -1.344297 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869595 5.494335 2.822015 0.000000 6 N 5.903550 5.169915 6.066630 3.049075 1.349048 7 N 7.600611 5.291523 5.338547 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186173 5.817387 5.932477 3.982874 2.080086 11 C 6.561669 3.987712 5.025054 3.737057 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664640 10.770019 6.003680 6.946030 22 C 6.075833 9.885866 11.548662 6.882471 7.847677 23 C 6.760517 10.151415 11.123769 6.684769 7.900956 24 C 6.290484 9.250093 9.833368 5.536760 7.061171 25 C 4.973157 7.935806 8.917153 4.407180 6.050398 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976572 6.891710 6.553100 4.702682 3.121996 33 H 6.739740 3.371356 4.819691 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672805 11.300078 6.506772 7.189626 38 H 6.778053 10.746988 12.588985 7.901552 8.687673 39 H 7.115987 9.694376 9.672144 5.731801 7.401249 40 H 4.910685 7.321584 7.925061 3.572355 5.577240 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115152 2.312183 6.119311 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540265 2.598876 5.137940 47 H 3.519456 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058902 11.125150 7.617772 0.000000 10 C 1.321489 1.358154 5.688587 9.811677 0.000000 11 C 2.203812 1.321254 5.611519 11.217240 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701947 6.829593 3.157885 10.329804 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975136 7.989155 2.304894 7.760505 7.295627 18 C 5.184268 7.302433 1.376093 6.856753 6.486267 19 C 8.127973 10.255600 6.472093 1.163149 8.968493 20 C 5.548391 7.778883 2.454813 5.389978 6.765637 21 C 6.433606 8.692745 3.724313 4.831485 7.614242 22 C 7.146321 9.399242 4.867687 3.508779 8.213942 23 C 7.079896 9.276831 5.075493 2.592391 8.043707 24 C 6.282677 8.422775 4.238722 3.510132 7.240231 25 C 5.466533 7.634856 2.858028 4.833092 6.560864 26 C 3.970470 4.236542 4.396730 11.259697 4.553489 27 C 4.302726 4.256871 5.161151 11.412798 4.605513 28 C 5.370625 4.787566 6.516202 12.722895 5.422536 29 C 6.071514 5.271220 7.188681 13.818818 6.119097 30 C 5.841224 5.250449 6.664542 13.701314 6.079287 31 C 4.860588 4.753969 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310800 9.501759 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146042 34 H 3.220336 4.959859 1.883494 8.088090 4.327521 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837856 8.880970 3.348658 7.721338 8.147738 37 H 6.795178 9.018839 4.065616 5.637398 8.007455 38 H 7.966360 10.206075 5.828411 3.488495 9.005215 39 H 6.557353 8.569961 4.881162 3.491464 7.385021 40 H 5.086996 7.131066 2.510441 5.649563 6.148345 41 H 4.084750 4.315104 4.907274 10.598838 4.391760 42 H 7.009714 5.978371 8.265161 14.817331 6.928553 43 H 6.645916 5.945722 7.426261 14.618493 6.865281 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474054 10.542408 7.680089 48 H 6.031485 6.810636 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259322 8.881903 8.854027 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280669 6.320709 6.463660 6.130267 6.765420 22 C 9.149046 7.396769 7.524669 7.324615 7.873633 23 C 9.148687 7.595587 7.557666 7.515906 7.905019 24 C 8.275279 6.769653 6.535001 6.570472 6.833003 25 C 7.311278 5.579268 5.285955 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534745 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690362 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135825 5.140769 30 C 4.214212 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480038 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685113 5.841078 4.953383 5.698571 37 H 8.522900 6.465581 6.754522 6.299390 7.053928 38 H 9.981505 8.251825 8.484831 8.258919 8.859734 39 H 8.529437 7.239269 6.882688 7.046285 7.166812 40 H 6.775872 5.112861 4.579445 4.582293 4.737589 41 H 3.843130 3.799797 2.721868 3.875352 3.838899 42 H 5.323019 6.092461 5.430839 6.189789 6.112519 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734004 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046242 31 C 4.513043 6.827968 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000946 8.754378 7.067414 33 H 5.678764 7.567937 7.152581 11.175951 7.999194 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637899 13.545658 9.826043 44 H 3.364401 5.084665 4.956129 9.801098 6.064943 45 H 2.554751 3.868029 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533904 4.422271 9.434096 5.598108 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953857 7.854236 6.653601 27 C 8.631959 9.526693 9.276598 8.065701 6.996295 28 C 10.018274 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113272 9.079635 7.826278 32 H 7.823545 8.251842 7.974967 7.226978 6.743149 33 H 9.005237 9.959585 10.014583 9.120719 8.074693 34 H 5.036428 5.925829 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261302 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577511 7.315508 6.349742 42 H 11.861377 12.843070 12.665590 11.468487 10.366067 43 H 11.001871 12.151917 12.250623 11.211197 9.959059 44 H 7.010617 8.165476 8.485956 7.726769 6.498296 45 H 5.331473 6.429952 6.739189 6.040908 4.859257 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093383 7.110746 5.799122 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003694 7.075283 33 H 3.018913 3.481532 3.849935 3.845900 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076811 10.449919 11.100003 10.460129 38 H 9.978299 10.545609 11.931028 12.767673 12.311516 39 H 8.081008 8.106312 9.389812 10.529010 10.516399 40 H 5.844104 6.074376 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686417 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911329 0.000000 35 H 2.820579 7.100368 4.726617 3.485012 0.000000 36 H 7.826834 8.702821 8.494178 5.181379 5.218365 37 H 9.080449 8.285080 9.183325 5.565400 6.814437 38 H 10.967208 8.999706 10.797553 6.948126 8.936902 39 H 9.378636 7.280413 9.398029 4.963892 8.061437 40 H 7.076280 6.399118 7.495951 2.707393 5.603934 41 H 3.371094 5.068162 4.058605 3.174318 4.530464 42 H 3.392060 7.764000 4.608202 6.933762 6.070017 43 H 2.137565 7.881411 3.954688 6.553470 4.571054 44 H 2.792004 5.162236 2.694239 3.639104 2.571642 45 H 4.094198 4.606682 3.797304 2.549808 3.052572 46 H 4.261734 7.299520 6.146614 2.623854 3.063630 47 H 4.435728 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727501 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254189 5.385850 42 H 11.086352 12.184545 13.838419 11.504251 9.449575 43 H 9.710697 11.110890 13.067708 11.483668 9.191345 44 H 5.971065 7.013154 8.966892 8.252881 6.073602 45 H 4.767248 5.424337 7.242414 6.626242 4.571484 46 H 5.816237 6.863622 8.427883 6.311725 3.970326 47 H 5.433846 7.013341 8.901915 7.516217 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917699 6.928896 6.018020 4.917781 4.842367 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371576117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827666444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000025 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2586 2494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000003209 -0.000002013 2 9 -0.000000460 -0.000001524 -0.000000880 3 9 0.000002362 0.000003033 0.000001441 4 8 0.000000757 0.000000811 0.000000492 5 7 -0.000002271 0.000000638 0.000001147 6 7 -0.000002385 0.000001521 0.000001507 7 7 -0.000002694 0.000002276 0.000002318 8 7 0.000000448 -0.000000948 -0.000000891 9 7 -0.000000014 0.000001681 0.000001133 10 6 -0.000002863 0.000002510 0.000002192 11 6 -0.000002439 0.000001223 0.000001456 12 6 -0.000001400 -0.000000292 0.000000092 13 6 0.000000016 -0.000000128 -0.000000114 14 6 0.000000853 -0.000001186 -0.000001103 15 6 0.000002408 -0.000001110 -0.000001344 16 6 0.000000443 -0.000001795 -0.000001199 17 6 -0.000000468 -0.000002814 -0.000001767 18 6 -0.000000052 -0.000001590 -0.000000977 19 6 -0.000000115 0.000001193 0.000000690 20 6 -0.000000052 -0.000000875 -0.000000625 21 6 -0.000000854 -0.000001404 -0.000000646 22 6 -0.000000861 -0.000000711 -0.000000264 23 6 0.000000084 0.000000384 0.000000329 24 6 0.000000775 0.000000934 0.000000523 25 6 0.000000752 0.000000322 -0.000000032 26 6 0.000000595 0.000000317 0.000000048 27 6 0.000001276 0.000001495 0.000000721 28 6 0.000001607 0.000001950 0.000000848 29 6 0.000001287 0.000001183 0.000000480 30 6 0.000000541 0.000000026 -0.000000077 31 6 0.000000255 -0.000000372 -0.000000351 32 1 -0.000003186 0.000003137 0.000002847 33 1 -0.000002373 0.000000922 0.000001100 34 1 0.000000593 0.000000501 0.000000131 35 1 0.000000423 -0.000002000 -0.000001417 36 1 -0.000000834 -0.000003464 -0.000002130 37 1 -0.000001458 -0.000002291 -0.000001134 38 1 -0.000001452 -0.000001092 -0.000000367 39 1 0.000001359 0.000001861 0.000000879 40 1 0.000001360 0.000000650 0.000000112 41 1 0.000001593 0.000002092 0.000001001 42 1 0.000001565 0.000001552 0.000000634 43 1 0.000000275 -0.000000576 -0.000000442 44 1 -0.000001910 -0.000001034 -0.000000185 45 1 -0.000001792 -0.000000732 -0.000000061 46 1 0.000002894 -0.000000346 -0.000000921 47 1 0.000002912 -0.000001894 -0.000001962 48 1 0.000002787 -0.000000825 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001452 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 0.000000035 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 16 104 DE= 1.82D-12 DEPred=-1.92D-11 R=-9.47D-02 Trust test=-9.47D-02 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00262 0.00299 0.00334 0.00430 0.00852 Eigenvalues --- 0.00894 0.01069 0.01452 0.01588 0.01651 Eigenvalues --- 0.01809 0.01910 0.02048 0.02064 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02228 Eigenvalues --- 0.02242 0.02243 0.02283 0.02309 0.02434 Eigenvalues --- 0.02490 0.02585 0.02997 0.03371 0.04522 Eigenvalues --- 0.04806 0.04839 0.05169 0.05531 0.05554 Eigenvalues --- 0.05645 0.06019 0.06304 0.06673 0.06882 Eigenvalues --- 0.07696 0.08442 0.08475 0.09450 0.12559 Eigenvalues --- 0.15113 0.15696 0.15813 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16031 0.16053 0.16161 0.16938 0.18467 Eigenvalues --- 0.19458 0.19499 0.20983 0.22054 0.22163 Eigenvalues --- 0.22663 0.22999 0.23418 0.23701 0.23946 Eigenvalues --- 0.24443 0.24685 0.24879 0.25009 0.25043 Eigenvalues --- 0.25101 0.25370 0.25849 0.25971 0.27378 Eigenvalues --- 0.28514 0.29519 0.30260 0.30423 0.30845 Eigenvalues --- 0.31421 0.33315 0.34434 0.34472 0.34546 Eigenvalues --- 0.34673 0.34799 0.34992 0.34998 0.35319 Eigenvalues --- 0.35362 0.35389 0.35426 0.35432 0.35511 Eigenvalues --- 0.35772 0.35936 0.36209 0.36538 0.37074 Eigenvalues --- 0.40417 0.41310 0.42148 0.42306 0.42534 Eigenvalues --- 0.43030 0.43867 0.45384 0.45918 0.46435 Eigenvalues --- 0.46574 0.46920 0.47043 0.47246 0.47432 Eigenvalues --- 0.47871 0.48033 0.49119 0.50935 0.52244 Eigenvalues --- 0.52779 0.53962 0.54393 0.55918 0.59374 Eigenvalues --- 0.64353 0.67549 1.27234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.58264383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62469264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 0.00000 -3.13832 D30 0.93288 -0.00000 0.00000 -0.00001 -0.00001 0.93287 D31 3.05602 -0.00000 0.00000 -0.00001 -0.00001 3.05601 D32 -1.11409 -0.00000 0.00000 -0.00001 -0.00001 -1.11410 D33 3.05555 -0.00000 0.00000 -0.00000 -0.00000 3.05554 D34 -1.10450 0.00000 0.00000 -0.00000 -0.00000 -1.10450 D35 1.00858 -0.00000 0.00000 -0.00000 -0.00000 1.00858 D36 -1.12918 -0.00000 0.00000 -0.00001 -0.00001 -1.12918 D37 0.99396 0.00000 0.00000 -0.00000 -0.00000 0.99396 D38 3.10704 -0.00000 0.00000 -0.00001 -0.00001 3.10703 D39 -1.03630 0.00000 0.00000 -0.00000 -0.00000 -1.03631 D40 1.08312 -0.00000 0.00000 -0.00000 -0.00000 1.08311 D41 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D42 3.13137 0.00000 0.00000 -0.00000 -0.00000 3.13137 D43 -1.03239 -0.00000 0.00000 -0.00000 -0.00000 -1.03239 D44 1.03353 0.00000 0.00000 -0.00000 -0.00000 1.03353 D45 1.03549 -0.00000 0.00000 -0.00000 -0.00000 1.03548 D46 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D47 -1.06235 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-1.304705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980031 6.701041 2 9 0 -2.023374 10.794033 2.825021 3 9 0 2.453619 9.489738 0.045716 4 8 0 1.048727 8.394753 4.496550 5 7 0 1.085636 11.151005 5.101074 6 7 0 2.099161 10.864255 5.943969 7 7 0 2.720125 12.465412 4.470022 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815264 4.274215 11.918047 10 6 0 3.051933 11.679423 5.526764 11 6 0 1.474374 12.097739 4.227885 12 6 0 -0.145475 10.401979 5.141274 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373744 7.096062 3.443590 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201465 7.295579 8.058541 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745708 11.214969 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089201 6.422506 10.051704 22 6 0 0.858083 5.860001 10.892430 23 6 0 2.036351 5.324101 10.351619 24 6 0 2.254323 5.359031 8.967172 25 6 0 1.297625 5.920783 8.135312 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341927 9.809624 0.732614 29 6 0 0.382594 10.608160 0.125777 30 6 0 -0.760675 10.930800 0.851131 31 6 0 -0.902510 10.449405 2.143535 32 1 0 4.019786 11.711730 6.008387 33 1 0 0.825652 12.483177 3.454271 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951530 4.121469 36 1 0 -2.739460 7.102559 8.976078 37 1 0 -0.985710 6.857020 10.482775 38 1 0 0.698349 5.840158 11.965562 39 1 0 3.167671 4.944123 8.553203 40 1 0 1.457897 5.943515 7.062760 41 1 0 1.969165 8.714691 2.472970 42 1 0 0.530384 10.966638 -0.887200 43 1 0 -1.543319 11.551551 0.427779 44 1 0 -0.972218 11.058496 4.867399 45 1 0 -0.283421 10.075677 6.173361 46 1 0 -0.493034 6.482799 3.647097 47 1 0 -2.268696 6.487761 3.597701 48 1 0 -1.344314 7.409101 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625050 4.241269 4.794022 0.000000 5 N 5.410566 3.869599 5.494345 2.822009 0.000000 6 N 5.903553 5.169919 6.066657 3.049077 1.349048 7 N 7.600623 5.291533 5.338553 4.400516 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345732 12.620652 13.038713 8.928112 10.060430 10 C 7.186178 5.817394 5.932503 3.982867 2.080086 11 C 6.561685 3.987721 5.025050 3.737039 1.345318 12 C 4.052635 3.007530 5.792425 2.422961 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900300 2.440976 3.831055 15 C 3.744850 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245057 17 C 1.715362 6.297669 9.523104 4.945676 5.866512 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185282 11.505857 12.148090 7.894877 9.063111 20 C 3.980493 7.581794 9.431819 4.690864 5.974304 21 C 4.701270 8.664654 10.770035 6.003697 6.946056 22 C 6.075833 9.885877 11.548677 6.882485 7.847695 23 C 6.760519 10.151414 11.123771 6.684769 7.900943 24 C 6.290487 9.250079 9.833354 5.536744 7.061127 25 C 4.973160 7.935792 8.917137 4.407161 6.050353 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590269 1.356292 4.072519 3.683151 3.632080 32 H 7.976573 6.891717 6.553135 4.702678 3.121996 33 H 6.739762 3.371366 4.819668 4.225082 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216567 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785052 37 H 4.427605 8.672833 11.300107 6.506800 7.189680 38 H 6.778052 10.747007 12.589009 7.901573 8.687709 39 H 7.115991 9.694353 9.672117 5.731772 7.401180 40 H 4.910691 7.321558 7.925028 3.572314 5.577163 41 H 6.562664 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016786 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115171 2.312180 6.119313 3.364116 2.073145 45 H 3.468130 3.841205 6.736672 2.722465 2.044615 46 H 4.222890 4.648063 5.540253 2.598878 5.137938 47 H 3.519442 4.381917 6.627875 3.930629 5.937804 48 H 4.645578 3.478846 4.927509 3.332812 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410615 6.373317 0.000000 9 N 9.058877 11.125113 7.617774 0.000000 10 C 1.321489 1.358154 5.688572 9.811640 0.000000 11 C 2.203812 1.321254 5.611509 11.217215 2.085850 12 C 2.428252 3.594440 3.341834 9.957993 3.464662 13 C 3.270820 4.339001 2.937752 9.936378 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701951 6.829586 3.157889 10.329814 6.703240 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975136 7.989161 2.304894 7.760507 7.295627 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127950 10.255566 6.472094 1.163149 8.968459 20 C 5.548378 7.778868 2.454813 5.389979 6.765619 21 C 6.433627 8.692768 3.724317 4.831484 7.614261 22 C 7.146335 9.399255 4.867691 3.508778 8.213952 23 C 7.079875 9.276802 5.075494 2.592391 8.043677 24 C 6.282621 8.422707 4.238720 3.510132 7.240161 25 C 5.466476 7.634791 2.858024 4.833092 6.560796 26 C 3.970483 4.236543 4.396729 11.259696 4.553499 27 C 4.302747 4.256872 5.161150 11.412798 4.605530 28 C 5.370649 4.787574 6.516200 12.722896 5.422559 29 C 6.071536 5.271234 7.188680 13.818818 6.119121 30 C 5.841240 5.250464 6.664541 13.701313 6.079306 31 C 4.860599 4.753979 5.332190 12.487252 5.347598 32 H 2.100277 2.150284 6.310782 9.501713 1.081547 33 H 3.231305 2.149673 6.097999 12.163896 3.146041 34 H 3.220330 4.959839 1.883494 8.088090 4.327508 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837857 8.880980 3.348658 7.721342 8.147740 37 H 6.795228 9.018896 4.065624 5.637397 8.007508 38 H 7.966392 10.206111 5.828416 3.488495 9.005247 39 H 6.557270 8.569858 4.881158 3.491465 7.384917 40 H 5.086905 7.130965 2.510434 5.649562 6.148241 41 H 4.084772 4.315098 4.907273 10.598840 4.391774 42 H 7.009737 5.978387 8.265160 14.817332 6.928579 43 H 6.645930 5.945740 7.426261 14.618492 6.865300 44 H 3.260384 3.971237 4.055449 10.893031 4.124816 45 H 2.520153 4.199225 2.741639 9.135513 3.756950 46 H 5.585003 6.840560 2.961155 9.583731 6.565428 47 H 6.613384 7.834641 3.474056 10.542416 7.680086 48 H 6.031493 6.810633 4.159031 11.274099 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914060 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158664 4.731519 4.782194 3.914760 4.692835 18 C 6.609501 4.329699 4.227931 3.662466 4.346792 19 C 10.259299 8.881899 8.854026 8.890795 9.230507 20 C 7.305622 5.296643 5.227193 4.916819 5.465517 21 C 8.280695 6.320736 6.463677 6.130274 6.765419 22 C 9.149064 7.396790 7.524682 7.324621 7.873634 23 C 9.148667 7.595585 7.557666 7.515909 7.905027 24 C 8.275225 6.769627 6.534986 6.570471 6.833016 25 C 7.311226 5.579241 5.285939 5.210500 5.525373 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557403 2.528984 3.631940 3.689078 28 C 4.179705 4.690366 3.804121 4.784723 4.699754 29 C 4.498680 5.047432 4.346545 5.135823 5.140762 30 C 4.214220 4.366171 3.844328 4.425913 4.669252 31 C 3.565262 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451598 5.157930 6.591204 7.548029 33 H 1.080685 2.849640 3.519114 4.804051 5.818803 34 H 4.338177 2.656877 1.921419 2.480038 3.058315 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077967 5.685126 5.841083 4.953382 5.698565 37 H 8.522958 6.465630 6.754552 6.299401 7.053924 38 H 9.981542 8.251858 8.484852 8.258926 8.859733 39 H 8.529354 7.239227 6.882662 7.046280 7.166829 40 H 6.775786 5.112809 4.579411 4.582287 4.737610 41 H 3.843119 3.799801 2.721869 3.875349 3.838893 42 H 5.323025 6.092464 5.430840 6.189786 6.112512 43 H 4.883195 5.049011 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208722 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646729 9.046244 31 C 4.513044 6.827972 6.574228 11.410093 7.713690 32 H 6.742780 7.899967 7.000931 8.754334 7.067390 33 H 5.678766 7.567953 7.152584 11.175931 7.999189 34 H 2.422470 4.141953 3.118421 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846730 42 H 7.644974 10.048182 9.605934 13.832882 10.571234 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364409 5.084681 4.956138 9.801096 6.064948 45 H 2.554751 3.868041 3.482118 8.045062 4.412430 46 H 2.756353 4.800020 4.171416 8.521421 5.053217 47 H 2.703747 4.533893 4.422267 9.434103 5.598108 48 H 3.435149 5.727507 5.398277 10.192259 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002744 8.953858 7.854221 6.653585 27 C 8.631975 9.526707 9.276599 8.065687 6.996279 28 C 10.018291 10.911255 10.636136 9.404690 8.362116 29 C 10.782686 11.776753 11.628587 10.451172 9.325312 30 C 10.267723 11.364905 11.380584 10.295871 9.077234 31 C 8.911595 10.035212 10.113272 9.079621 7.826264 32 H 7.823559 8.251847 7.974928 7.226897 6.743073 33 H 9.005266 9.959605 10.014568 9.120671 8.074647 34 H 5.036443 5.925842 5.772512 4.664961 3.476272 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577512 7.315493 6.349725 42 H 11.861393 12.843084 12.665591 11.468473 10.366052 43 H 11.001886 12.151930 12.250623 11.211183 9.959045 44 H 7.010646 8.165499 8.485956 7.726747 6.498273 45 H 5.331503 6.429974 6.739188 6.040883 4.859229 46 H 6.417609 7.396502 7.258855 6.092128 4.864812 47 H 6.812387 7.961401 8.093389 7.110764 5.799140 48 H 7.819729 8.912246 8.891415 7.766880 6.490524 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214718 7.003723 7.075305 33 H 3.018899 3.481510 3.849915 3.845889 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046865 5.008006 5.060573 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076840 10.449948 11.100032 10.460158 38 H 9.978321 10.545632 11.931051 12.767695 12.311538 39 H 8.080982 8.106284 9.389785 10.528983 10.516375 40 H 5.844072 6.074342 7.418288 8.428341 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330379 3.686407 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665498 3.207389 3.968312 4.286392 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954909 4.911311 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826838 8.702818 8.494199 5.181383 5.218363 37 H 9.080478 8.285128 9.183385 5.565426 6.814447 38 H 10.967229 8.999735 10.797592 6.948144 8.936908 39 H 9.378612 7.280295 9.397952 4.963866 8.061430 40 H 7.076252 6.399006 7.495873 2.707351 5.603927 41 H 3.371094 5.068182 4.058579 3.174318 4.530462 42 H 3.392060 7.764033 4.608193 6.933762 6.070015 43 H 2.137565 7.881432 3.954694 6.553470 4.571053 44 H 2.792003 5.162235 2.694250 3.639104 2.571645 45 H 4.094196 4.606677 3.797309 2.549807 3.052566 46 H 4.261729 7.299518 6.146597 2.623860 3.063630 47 H 4.435728 8.523278 6.748376 3.873246 2.518947 48 H 3.082648 7.767281 5.619031 3.724050 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737231 9.999361 7.254160 5.385813 42 H 11.086353 12.184574 13.838443 11.504225 9.449546 43 H 9.710700 11.110919 13.067728 11.483643 9.191319 44 H 5.971082 7.013205 8.966927 8.252843 6.073558 45 H 4.767261 5.424391 7.242450 6.626201 4.571431 46 H 5.816233 6.863619 8.427884 6.311749 3.970355 47 H 5.433832 7.013320 8.901901 7.516244 5.117650 48 H 6.732678 8.112856 9.909474 8.021034 5.636727 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759807 4.397127 47 H 4.917692 6.928890 6.018018 4.917785 4.842363 48 H 3.562236 5.191762 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371640463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827730911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000023 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003236 -0.000002122 2 9 -0.000000417 -0.000001526 -0.000000960 3 9 0.000002365 0.000003052 0.000001413 4 8 0.000000649 0.000000886 0.000000204 5 7 -0.000002006 0.000001091 0.000000801 6 7 -0.000002237 0.000001412 0.000001697 7 7 -0.000003200 0.000002516 0.000002237 8 7 0.000000333 -0.000000989 -0.000000648 9 7 -0.000000064 0.000001722 0.000001088 10 6 -0.000002795 0.000002122 0.000002325 11 6 -0.000002461 0.000001165 0.000001400 12 6 -0.000001608 -0.000000582 0.000000100 13 6 0.000000285 0.000000028 -0.000000138 14 6 0.000000808 -0.000001455 -0.000000970 15 6 0.000002511 -0.000000988 -0.000001231 16 6 0.000000410 -0.000001652 -0.000001263 17 6 -0.000000414 -0.000002781 -0.000001803 18 6 0.000000022 -0.000001613 -0.000001039 19 6 0.000000139 0.000001017 0.000000895 20 6 -0.000000033 -0.000000902 -0.000000534 21 6 -0.000000817 -0.000001329 -0.000000827 22 6 -0.000000750 -0.000000724 -0.000000290 23 6 -0.000000235 0.000000560 0.000000276 24 6 0.000000710 0.000000957 0.000000344 25 6 0.000000702 0.000000235 0.000000062 26 6 0.000000584 0.000000319 0.000000138 27 6 0.000001380 0.000001515 0.000000625 28 6 0.000001520 0.000001915 0.000001022 29 6 0.000001344 0.000001209 0.000000424 30 6 0.000000630 0.000000017 -0.000000164 31 6 0.000000121 -0.000000356 -0.000000204 32 1 -0.000003096 0.000003182 0.000002864 33 1 -0.000002282 0.000000832 0.000001215 34 1 0.000000520 0.000000446 0.000000296 35 1 0.000000380 -0.000001983 -0.000001427 36 1 -0.000000768 -0.000003516 -0.000002092 37 1 -0.000001489 -0.000002227 -0.000001126 38 1 -0.000001430 -0.000001076 -0.000000364 39 1 0.000001356 0.000001818 0.000000902 40 1 0.000001338 0.000000640 0.000000090 41 1 0.000001573 0.000002104 0.000000993 42 1 0.000001543 0.000001546 0.000000668 43 1 0.000000259 -0.000000576 -0.000000459 44 1 -0.000001895 -0.000001003 -0.000000274 45 1 -0.000001783 -0.000000668 0.000000029 46 1 0.000002850 -0.000000343 -0.000000940 47 1 0.000002880 -0.000001939 -0.000001988 48 1 0.000002791 -0.000000838 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001453 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 0.000000053 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 16 105 DE= -3.64D-11 DEPred=-1.30D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00251 0.00316 0.00358 0.00459 0.00847 Eigenvalues --- 0.00889 0.01061 0.01450 0.01589 0.01650 Eigenvalues --- 0.01809 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02244 0.02283 0.02310 0.02433 Eigenvalues --- 0.02490 0.02587 0.03003 0.03371 0.04522 Eigenvalues --- 0.04818 0.04846 0.05170 0.05529 0.05550 Eigenvalues --- 0.05645 0.06017 0.06320 0.06665 0.06872 Eigenvalues --- 0.07620 0.08454 0.08477 0.09452 0.12548 Eigenvalues --- 0.15039 0.15691 0.15800 0.15911 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16031 0.16053 0.16161 0.16908 0.18488 Eigenvalues --- 0.19461 0.19482 0.21034 0.22054 0.22167 Eigenvalues --- 0.22684 0.22999 0.23411 0.23709 0.23941 Eigenvalues --- 0.24432 0.24682 0.24872 0.25006 0.25043 Eigenvalues --- 0.25105 0.25355 0.25850 0.25956 0.27365 Eigenvalues --- 0.28557 0.29506 0.30267 0.30411 0.30833 Eigenvalues --- 0.31397 0.33314 0.34433 0.34471 0.34543 Eigenvalues --- 0.34676 0.34791 0.34998 0.34999 0.35319 Eigenvalues --- 0.35362 0.35389 0.35424 0.35432 0.35512 Eigenvalues --- 0.35768 0.35934 0.36201 0.36543 0.37080 Eigenvalues --- 0.40416 0.41312 0.42139 0.42305 0.42541 Eigenvalues --- 0.43023 0.43884 0.45384 0.45914 0.46456 Eigenvalues --- 0.46585 0.46924 0.47037 0.47248 0.47418 Eigenvalues --- 0.47873 0.48025 0.49076 0.50938 0.52269 Eigenvalues --- 0.52779 0.53976 0.54393 0.55890 0.59397 Eigenvalues --- 0.64299 0.67505 1.27222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.53034494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51148638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00002 0.00002 -0.67160 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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=-1.593847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864261 5.943955 7 7 0 2.720095 12.465443 4.470022 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815256 4.274194 11.918043 10 6 0 3.051920 11.679443 5.526752 11 6 0 1.474346 12.097759 4.227890 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318526 4.368459 15 6 0 -1.373733 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089180 6.422546 10.051708 22 6 0 0.858103 5.860036 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254298 5.358977 8.967166 25 6 0 1.297602 5.920733 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711755 6.008367 33 1 0 0.825614 12.483199 3.454286 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102573 8.976083 37 1 0 -0.985669 6.857098 10.482781 38 1 0 0.698386 5.840227 11.965568 39 1 0 3.167628 4.944031 8.553193 40 1 0 1.457857 5.943434 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283422 10.075673 6.173363 46 1 0 -0.493023 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597696 48 1 0 -1.344297 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869595 5.494335 2.822015 0.000000 6 N 5.903549 5.169915 6.066630 3.049075 1.349048 7 N 7.600611 5.291523 5.338547 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186173 5.817386 5.932477 3.982873 2.080086 11 C 6.561669 3.987712 5.025054 3.737056 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664640 10.770019 6.003681 6.946031 22 C 6.075833 9.885866 11.548662 6.882471 7.847678 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290484 9.250092 9.833368 5.536760 7.061171 25 C 4.973157 7.935806 8.917153 4.407180 6.050398 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976572 6.891710 6.553101 4.702682 3.121996 33 H 6.739740 3.371356 4.819691 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672806 11.300079 6.506772 7.189627 38 H 6.778053 10.746989 12.588985 7.901552 8.687674 39 H 7.115987 9.694376 9.672144 5.731801 7.401248 40 H 4.910685 7.321583 7.925061 3.572355 5.577239 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115151 2.312182 6.119312 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648065 5.540265 2.598876 5.137940 47 H 3.519456 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373331 0.000000 9 N 9.058902 11.125150 7.617772 0.000000 10 C 1.321489 1.358154 5.688587 9.811677 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157885 10.329804 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955006 17 C 5.975136 7.989155 2.304894 7.760505 7.295626 18 C 5.184268 7.302433 1.376093 6.856753 6.486267 19 C 8.127973 10.255600 6.472093 1.163149 8.968494 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433607 8.692746 3.724313 4.831485 7.614243 22 C 7.146322 9.399243 4.867687 3.508779 8.213943 23 C 7.079896 9.276831 5.075493 2.592391 8.043708 24 C 6.282677 8.422774 4.238722 3.510132 7.240231 25 C 5.466533 7.634855 2.858028 4.833092 6.560863 26 C 3.970470 4.236542 4.396730 11.259697 4.553489 27 C 4.302726 4.256871 5.161152 11.412798 4.605513 28 C 5.370625 4.787566 6.516202 12.722895 5.422536 29 C 6.071514 5.271220 7.188681 13.818818 6.119097 30 C 5.841224 5.250449 6.664542 13.701314 6.079287 31 C 4.860588 4.753969 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310800 9.501759 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146042 34 H 3.220336 4.959859 1.883494 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837856 8.880970 3.348658 7.721338 8.147738 37 H 6.795179 9.018841 4.065616 5.637398 8.007456 38 H 7.966361 10.206077 5.828411 3.488495 9.005216 39 H 6.557352 8.569959 4.881162 3.491464 7.385019 40 H 5.086994 7.131065 2.510441 5.649563 6.148343 41 H 4.084750 4.315104 4.907274 10.598838 4.391760 42 H 7.009714 5.978371 8.265161 14.817332 6.928553 43 H 6.645917 5.945722 7.426262 14.618493 6.865281 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474054 10.542407 7.680089 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259322 8.881903 8.854027 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280670 6.320710 6.463661 6.130268 6.765420 22 C 9.149047 7.396770 7.524669 7.324615 7.873633 23 C 9.148687 7.595587 7.557666 7.515906 7.905019 24 C 8.275279 6.769653 6.535001 6.570472 6.833003 25 C 7.311277 5.579268 5.285955 5.210503 5.525360 26 C 3.187477 2.502561 1.520227 2.534745 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690362 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135825 5.140769 30 C 4.214212 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685113 5.841078 4.953383 5.698571 37 H 8.522901 6.465582 6.754523 6.299390 7.053928 38 H 9.981506 8.251826 8.484831 8.258919 8.859734 39 H 8.529435 7.239269 6.882687 7.046285 7.166812 40 H 6.775870 5.112860 4.579444 4.582293 4.737590 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323019 6.092461 5.430839 6.189789 6.112519 43 H 4.883184 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000946 8.754378 7.067414 33 H 5.678764 7.567937 7.152581 11.175951 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826043 44 H 3.364402 5.084665 4.956129 9.801099 6.064943 45 H 2.554751 3.868029 3.482112 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533904 4.422271 9.434096 5.598108 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854235 6.653601 27 C 8.631959 9.526693 9.276598 8.065701 6.996295 28 C 10.018275 10.911241 10.636135 9.404704 8.362132 29 C 10.782671 11.776740 11.628586 10.451186 9.325326 30 C 10.267708 11.364893 11.380584 10.295884 9.077248 31 C 8.911580 10.035199 10.113272 9.079635 7.826278 32 H 7.823546 8.251842 7.974967 7.226977 6.743148 33 H 9.005238 9.959586 10.014583 9.120719 8.074693 34 H 5.036428 5.925830 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315507 6.349742 42 H 11.861377 12.843070 12.665591 11.468487 10.366067 43 H 11.001872 12.151918 12.250623 11.211196 9.959059 44 H 7.010618 8.165477 8.485957 7.726768 6.498295 45 H 5.331474 6.429952 6.739189 6.040908 4.859257 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093383 7.110746 5.799122 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214689 7.003694 7.075283 33 H 3.018912 3.481532 3.849934 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076812 10.449920 11.100004 10.460130 38 H 9.978300 10.545610 11.931028 12.767673 12.311517 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418320 8.428370 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911329 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826834 8.702821 8.494179 5.181379 5.218364 37 H 9.080450 8.285081 9.183326 5.565401 6.814437 38 H 10.967209 8.999707 10.797554 6.948126 8.936902 39 H 9.378636 7.280412 9.398028 4.963891 8.061437 40 H 7.076280 6.399116 7.495950 2.707393 5.603934 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.764000 4.608202 6.933762 6.070017 43 H 2.137565 7.881411 3.954688 6.553470 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549808 3.052572 46 H 4.261734 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082651 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999338 7.254189 5.385850 42 H 11.086352 12.184546 13.838420 11.504251 9.449575 43 H 9.710697 11.110891 13.067708 11.483667 9.191345 44 H 5.971065 7.013155 8.966893 8.252880 6.073601 45 H 4.767247 5.424339 7.242415 6.626242 4.571483 46 H 5.816237 6.863622 8.427883 6.311725 3.970327 47 H 5.433846 7.013340 8.901914 7.516217 5.117617 48 H 6.732685 8.112857 9.909472 8.021017 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371502361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827592687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003211 -0.000002025 2 9 -0.000000469 -0.000001525 -0.000000879 3 9 0.000002349 0.000003037 0.000001448 4 8 0.000000735 0.000000813 0.000000492 5 7 -0.000002261 0.000000618 0.000001136 6 7 -0.000002394 0.000001528 0.000001503 7 7 -0.000002707 0.000002274 0.000002312 8 7 0.000000444 -0.000000951 -0.000000876 9 7 -0.000000015 0.000001682 0.000001134 10 6 -0.000002856 0.000002505 0.000002197 11 6 -0.000002439 0.000001243 0.000001468 12 6 -0.000001401 -0.000000296 0.000000097 13 6 0.000000035 -0.000000125 -0.000000110 14 6 0.000000850 -0.000001195 -0.000001098 15 6 0.000002412 -0.000001109 -0.000001340 16 6 0.000000437 -0.000001782 -0.000001208 17 6 -0.000000462 -0.000002813 -0.000001762 18 6 -0.000000047 -0.000001591 -0.000000988 19 6 -0.000000109 0.000001189 0.000000692 20 6 -0.000000050 -0.000000878 -0.000000619 21 6 -0.000000848 -0.000001403 -0.000000654 22 6 -0.000000853 -0.000000714 -0.000000268 23 6 0.000000073 0.000000391 0.000000329 24 6 0.000000769 0.000000936 0.000000520 25 6 0.000000750 0.000000318 -0.000000026 26 6 0.000000592 0.000000319 0.000000052 27 6 0.000001276 0.000001496 0.000000716 28 6 0.000001620 0.000001946 0.000000841 29 6 0.000001284 0.000001184 0.000000483 30 6 0.000000545 0.000000025 -0.000000084 31 6 0.000000262 -0.000000371 -0.000000350 32 1 -0.000003185 0.000003138 0.000002845 33 1 -0.000002369 0.000000916 0.000001101 34 1 0.000000597 0.000000504 0.000000133 35 1 0.000000420 -0.000001997 -0.000001419 36 1 -0.000000830 -0.000003466 -0.000002129 37 1 -0.000001461 -0.000002286 -0.000001135 38 1 -0.000001449 -0.000001093 -0.000000369 39 1 0.000001359 0.000001861 0.000000882 40 1 0.000001357 0.000000652 0.000000111 41 1 0.000001593 0.000002092 0.000001003 42 1 0.000001566 0.000001550 0.000000636 43 1 0.000000274 -0.000000576 -0.000000442 44 1 -0.000001908 -0.000001035 -0.000000190 45 1 -0.000001793 -0.000000731 -0.000000057 46 1 0.000002893 -0.000000346 -0.000000922 47 1 0.000002910 -0.000001896 -0.000001963 48 1 0.000002787 -0.000000825 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001452 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 0.000000033 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 16 106 DE= 5.28D-11 DEPred=-1.59D-11 R=-3.31D+00 Trust test=-3.31D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00264 0.00301 0.00335 0.00431 0.00852 Eigenvalues --- 0.00893 0.01068 0.01454 0.01589 0.01651 Eigenvalues --- 0.01809 0.01910 0.02047 0.02064 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02228 Eigenvalues --- 0.02242 0.02243 0.02283 0.02310 0.02435 Eigenvalues --- 0.02490 0.02582 0.03000 0.03370 0.04522 Eigenvalues --- 0.04805 0.04838 0.05168 0.05533 0.05554 Eigenvalues --- 0.05645 0.06020 0.06302 0.06675 0.06883 Eigenvalues --- 0.07688 0.08448 0.08479 0.09450 0.12563 Eigenvalues --- 0.15121 0.15696 0.15811 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16031 0.16053 0.16161 0.16951 0.18470 Eigenvalues --- 0.19461 0.19511 0.20997 0.22055 0.22160 Eigenvalues --- 0.22664 0.23001 0.23418 0.23706 0.23955 Eigenvalues --- 0.24451 0.24687 0.24876 0.25009 0.25043 Eigenvalues --- 0.25100 0.25361 0.25850 0.25966 0.27414 Eigenvalues --- 0.28554 0.29534 0.30273 0.30422 0.30857 Eigenvalues --- 0.31413 0.33313 0.34434 0.34472 0.34548 Eigenvalues --- 0.34673 0.34798 0.35002 0.35003 0.35319 Eigenvalues --- 0.35362 0.35389 0.35425 0.35432 0.35512 Eigenvalues --- 0.35772 0.35936 0.36220 0.36544 0.37077 Eigenvalues --- 0.40403 0.41314 0.42155 0.42309 0.42554 Eigenvalues --- 0.43024 0.43896 0.45384 0.45923 0.46430 Eigenvalues --- 0.46594 0.46922 0.47040 0.47248 0.47435 Eigenvalues --- 0.47872 0.48033 0.49123 0.50946 0.52259 Eigenvalues --- 0.52801 0.53963 0.54405 0.55915 0.59379 Eigenvalues --- 0.64377 0.67571 1.27247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.20577729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63701978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.093452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701041 2 9 0 -2.023374 10.794032 2.825020 3 9 0 2.453620 9.489739 0.045717 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085635 11.151006 5.101074 6 7 0 2.099160 10.864256 5.943968 7 7 0 2.720123 12.465415 4.470022 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815263 4.274212 11.918047 10 6 0 3.051932 11.679424 5.526764 11 6 0 1.474371 12.097741 4.227885 12 6 0 -0.145475 10.401979 5.141274 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373743 7.096061 3.443590 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201465 7.295581 8.058542 18 6 0 -0.887477 7.036880 7.762692 19 6 0 3.017585 4.745706 11.214969 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089200 6.422509 10.051704 22 6 0 0.858085 5.860003 10.892430 23 6 0 2.036351 5.324100 10.351618 24 6 0 2.254321 5.359027 8.967172 25 6 0 1.297623 5.920779 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197635 9.329741 2.026554 28 6 0 1.341929 9.809625 0.732615 29 6 0 0.382595 10.608160 0.125777 30 6 0 -0.760674 10.930800 0.851131 31 6 0 -0.902510 10.449404 2.143535 32 1 0 4.019785 11.711732 6.008386 33 1 0 0.825649 12.483179 3.454272 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739459 7.102561 8.976079 37 1 0 -0.985707 6.857025 10.482776 38 1 0 0.698352 5.840163 11.965562 39 1 0 3.167668 4.944116 8.553203 40 1 0 1.457894 5.943509 7.062759 41 1 0 1.969166 8.714692 2.472971 42 1 0 0.530385 10.966639 -0.887199 43 1 0 -1.543318 11.551550 0.427778 44 1 0 -0.972219 11.058496 4.867398 45 1 0 -0.283421 10.075677 6.173361 46 1 0 -0.493033 6.482798 3.647098 47 1 0 -2.268695 6.487760 3.597701 48 1 0 -1.344313 7.409100 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869598 5.494345 2.822010 0.000000 6 N 5.903552 5.169919 6.066656 3.049077 1.349048 7 N 7.600622 5.291533 5.338552 4.400517 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341731 9 N 9.345731 12.620653 13.038712 8.928112 10.060431 10 C 7.186177 5.817394 5.932501 3.982867 2.080086 11 C 6.561683 3.987720 5.025050 3.737040 1.345318 12 C 4.052633 3.007531 5.792424 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440976 3.831055 15 C 3.744851 3.805212 5.650128 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245057 17 C 1.715362 6.297669 9.523104 4.945676 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185282 11.505857 12.148090 7.894877 9.063112 20 C 3.980493 7.581794 9.431819 4.690864 5.974304 21 C 4.701271 8.664653 10.770034 6.003696 6.946054 22 C 6.075833 9.885877 11.548676 6.882484 7.847694 23 C 6.760519 10.151414 11.123771 6.684769 7.900944 24 C 6.290487 9.250080 9.833355 5.536745 7.061130 25 C 4.973160 7.935793 8.917138 4.407162 6.050356 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645233 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590268 1.356292 4.072519 3.683151 3.632079 32 H 7.976573 6.891717 6.553132 4.702678 3.121996 33 H 6.739760 3.371366 4.819670 4.225083 2.134065 34 H 4.087423 4.771102 5.746019 0.978028 3.216568 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785051 37 H 4.427605 8.672831 11.300104 6.506798 7.189677 38 H 6.778052 10.747005 12.589007 7.901571 8.687707 39 H 7.115990 9.694355 9.672118 5.731774 7.401185 40 H 4.910691 7.321560 7.925031 3.572317 5.577169 41 H 6.562663 4.515304 2.593638 2.245984 3.690959 42 H 8.884603 4.509108 2.598153 5.988993 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115169 2.312180 6.119313 3.364116 2.073145 45 H 3.468128 3.841206 6.736672 2.722465 2.044615 46 H 4.222891 4.648064 5.540254 2.598878 5.137938 47 H 3.519443 4.381917 6.627875 3.930629 5.937805 48 H 4.645579 3.478847 4.927510 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058880 11.125116 7.617774 0.000000 10 C 1.321489 1.358154 5.688573 9.811643 0.000000 11 C 2.203812 1.321254 5.611510 11.217217 2.085850 12 C 2.428252 3.594440 3.341835 9.957993 3.464662 13 C 3.270820 4.339001 2.937753 9.936378 4.233196 14 C 4.595768 5.837902 2.467770 10.021154 5.687489 15 C 5.701950 6.829587 3.157888 10.329813 6.703240 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975135 7.989161 2.304894 7.760507 7.295626 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127952 10.255568 6.472094 1.163149 8.968461 20 C 5.548379 7.778869 2.454813 5.389979 6.765620 21 C 6.433625 8.692766 3.724317 4.831484 7.614260 22 C 7.146334 9.399254 4.867691 3.508778 8.213952 23 C 7.079877 9.276804 5.075494 2.592391 8.043679 24 C 6.282625 8.422712 4.238720 3.510132 7.240166 25 C 5.466481 7.634796 2.858025 4.833092 6.560801 26 C 3.970482 4.236543 4.396730 11.259696 4.553499 27 C 4.302745 4.256872 5.161150 11.412798 4.605529 28 C 5.370648 4.787573 6.516201 12.722896 5.422557 29 C 6.071534 5.271233 7.188680 13.818818 6.119119 30 C 5.841239 5.250463 6.664541 13.701314 6.079304 31 C 4.860599 4.753978 5.332191 12.487252 5.347597 32 H 2.100277 2.150284 6.310783 9.501717 1.081547 33 H 3.231305 2.149673 6.098000 12.163898 3.146041 34 H 3.220331 4.959841 1.883494 8.088090 4.327509 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837856 8.880978 3.348658 7.721342 8.147739 37 H 6.795225 9.018892 4.065624 5.637397 8.007504 38 H 7.966390 10.206108 5.828415 3.488495 9.005245 39 H 6.557276 8.569866 4.881158 3.491465 7.384924 40 H 5.086911 7.130972 2.510434 5.649562 6.148249 41 H 4.084771 4.315098 4.907273 10.598839 4.391773 42 H 7.009735 5.978386 8.265160 14.817332 6.928577 43 H 6.645929 5.945739 7.426261 14.618492 6.865299 44 H 3.260384 3.971237 4.055449 10.893031 4.124816 45 H 2.520154 4.199225 2.741640 9.135514 3.756950 46 H 5.585003 6.840561 2.961154 9.583730 6.565428 47 H 6.613384 7.834641 3.474056 10.542415 7.680086 48 H 6.031493 6.810633 4.159030 11.274098 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731517 4.782193 3.914760 4.692836 18 C 6.609501 4.329699 4.227930 3.662466 4.346792 19 C 10.259301 8.881900 8.854027 8.890795 9.230506 20 C 7.305622 5.296643 5.227193 4.916819 5.465517 21 C 8.280694 6.320734 6.463676 6.130273 6.765419 22 C 9.149063 7.396789 7.524681 7.324620 7.873634 23 C 9.148669 7.595585 7.557666 7.515908 7.905026 24 C 8.275229 6.769630 6.534987 6.570471 6.833015 25 C 7.311230 5.579243 5.285940 5.210500 5.525372 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557403 2.528983 3.631940 3.689078 28 C 4.179705 4.690366 3.804121 4.784723 4.699754 29 C 4.498679 5.047432 4.346545 5.135823 5.140763 30 C 4.214220 4.366171 3.844328 4.425913 4.669253 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451598 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519115 4.804051 5.818803 34 H 4.338178 2.656877 1.921419 2.480038 3.058315 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077966 5.685124 5.841082 4.953382 5.698565 37 H 8.522954 6.465627 6.754550 6.299400 7.053924 38 H 9.981540 8.251856 8.484850 8.258925 8.859733 39 H 8.529360 7.239230 6.882664 7.046281 7.166828 40 H 6.775792 5.112813 4.579413 4.582287 4.737608 41 H 3.843119 3.799801 2.721869 3.875349 3.838894 42 H 5.323024 6.092464 5.430840 6.189787 6.112513 43 H 4.883194 5.049012 4.694394 5.099569 5.382867 44 H 2.734011 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977924 4.208722 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519829 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646729 9.046244 31 C 4.513044 6.827971 6.574228 11.410093 7.713690 32 H 6.742780 7.899967 7.000932 8.754337 7.067392 33 H 5.678766 7.567952 7.152584 11.175933 7.999190 34 H 2.422470 4.141952 3.118421 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747237 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846730 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637901 13.545657 9.826044 44 H 3.364409 5.084680 4.956138 9.801097 6.064948 45 H 2.554751 3.868040 3.482117 8.045062 4.412430 46 H 2.756353 4.800020 4.171416 8.521420 5.053217 47 H 2.703747 4.533894 4.422268 9.434102 5.598108 48 H 3.435149 5.727508 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953858 7.854222 6.653586 27 C 8.631974 9.526706 9.276599 8.065688 6.996280 28 C 10.018289 10.911254 10.636136 9.404691 8.362117 29 C 10.782685 11.776752 11.628587 10.451173 9.325313 30 C 10.267722 11.364905 11.380584 10.295872 9.077235 31 C 8.911594 10.035211 10.113273 9.079622 7.826265 32 H 7.823558 8.251846 7.974931 7.226903 6.743079 33 H 9.005264 9.959604 10.014569 9.120675 8.074650 34 H 5.036442 5.925841 5.772511 4.664962 3.476274 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577512 7.315494 6.349726 42 H 11.861392 12.843083 12.665591 11.468474 10.366053 43 H 11.001886 12.151929 12.250623 11.211184 9.959046 44 H 7.010644 8.165497 8.485957 7.726749 6.498275 45 H 5.331501 6.429973 6.739188 6.040886 4.859231 46 H 6.417609 7.396502 7.258854 6.092127 4.864811 47 H 6.812388 7.961401 8.093388 7.110762 5.799139 48 H 7.819729 8.912246 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430782 6.214716 7.003721 7.075304 33 H 3.018900 3.481511 3.849916 3.845890 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060573 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273266 9.076838 10.449946 11.100031 10.460156 38 H 9.978319 10.545630 11.931049 12.767694 12.311536 39 H 8.080984 8.106286 9.389787 10.528985 10.516376 40 H 5.844074 6.074344 7.418291 8.428343 8.269187 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951898 4.023862 45 H 3.453018 4.466090 5.684565 6.107404 5.411575 46 H 3.330379 3.686407 4.788431 5.494091 5.260588 47 H 4.010216 4.749820 5.681558 6.005105 5.436761 48 H 2.665498 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954909 4.911312 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826838 8.702817 8.494197 5.181382 5.218363 37 H 9.080476 8.285125 9.183381 5.565424 6.814447 38 H 10.967228 8.999733 10.797589 6.948143 8.936908 39 H 9.378613 7.280304 9.397958 4.963868 8.061430 40 H 7.076254 6.399014 7.495879 2.707354 5.603927 41 H 3.371094 5.068180 4.058581 3.174318 4.530462 42 H 3.392060 7.764031 4.608193 6.933762 6.070015 43 H 2.137565 7.881431 3.954694 6.553470 4.571054 44 H 2.792003 5.162235 2.694249 3.639104 2.571644 45 H 4.094196 4.606678 3.797308 2.549807 3.052566 46 H 4.261729 7.299518 6.146598 2.623860 3.063630 47 H 4.435728 8.523278 6.748376 3.873246 2.518947 48 H 3.082648 7.767280 5.619032 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737229 9.999359 7.254162 5.385816 42 H 11.086353 12.184572 13.838441 11.504227 9.449548 43 H 9.710700 11.110917 13.067727 11.483645 9.191321 44 H 5.971081 7.013202 8.966925 8.252846 6.073562 45 H 4.767259 5.424387 7.242448 6.626204 4.571435 46 H 5.816233 6.863619 8.427884 6.311747 3.970352 47 H 5.433834 7.013321 8.901902 7.516241 5.117647 48 H 6.732679 8.112856 9.909473 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540850 7.162933 6.064427 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928891 6.018019 4.917784 4.842364 48 H 3.562236 5.191762 4.590866 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371666462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827756900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2431 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 -0.000003236 -0.000002117 2 9 -0.000000423 -0.000001526 -0.000000951 3 9 0.000002356 0.000003053 0.000001419 4 8 0.000000643 0.000000880 0.000000225 5 7 -0.000002005 0.000001044 0.000000835 6 7 -0.000002259 0.000001413 0.000001665 7 7 -0.000003172 0.000002501 0.000002238 8 7 0.000000348 -0.000000993 -0.000000654 9 7 -0.000000064 0.000001721 0.000001088 10 6 -0.000002805 0.000002147 0.000002329 11 6 -0.000002463 0.000001177 0.000001399 12 6 -0.000001592 -0.000000547 0.000000110 13 6 0.000000287 0.000000011 -0.000000133 14 6 0.000000806 -0.000001441 -0.000000982 15 6 0.000002508 -0.000000997 -0.000001240 16 6 0.000000408 -0.000001658 -0.000001254 17 6 -0.000000423 -0.000002784 -0.000001792 18 6 0.000000017 -0.000001604 -0.000001057 19 6 0.000000132 0.000001023 0.000000890 20 6 -0.000000035 -0.000000903 -0.000000529 21 6 -0.000000821 -0.000001331 -0.000000815 22 6 -0.000000763 -0.000000721 -0.000000287 23 6 -0.000000215 0.000000550 0.000000278 24 6 0.000000715 0.000000956 0.000000349 25 6 0.000000705 0.000000238 0.000000052 26 6 0.000000584 0.000000326 0.000000129 27 6 0.000001368 0.000001515 0.000000633 28 6 0.000001545 0.000001908 0.000001003 29 6 0.000001332 0.000001210 0.000000430 30 6 0.000000621 0.000000018 -0.000000157 31 6 0.000000139 -0.000000360 -0.000000214 32 1 -0.000003100 0.000003179 0.000002864 33 1 -0.000002288 0.000000835 0.000001204 34 1 0.000000525 0.000000454 0.000000281 35 1 0.000000382 -0.000001984 -0.000001427 36 1 -0.000000771 -0.000003514 -0.000002094 37 1 -0.000001487 -0.000002230 -0.000001129 38 1 -0.000001431 -0.000001078 -0.000000362 39 1 0.000001357 0.000001820 0.000000901 40 1 0.000001338 0.000000642 0.000000091 41 1 0.000001573 0.000002104 0.000000994 42 1 0.000001546 0.000001546 0.000000663 43 1 0.000000260 -0.000000576 -0.000000458 44 1 -0.000001896 -0.000001007 -0.000000269 45 1 -0.000001786 -0.000000670 0.000000023 46 1 0.000002852 -0.000000342 -0.000000938 47 1 0.000002882 -0.000001935 -0.000001985 48 1 0.000002791 -0.000000836 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001452 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 0.000000047 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 16 107 DE= -3.50D-11 DEPred=-1.09D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00252 0.00316 0.00358 0.00460 0.00850 Eigenvalues --- 0.00888 0.01061 0.01452 0.01590 0.01651 Eigenvalues --- 0.01809 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02242 0.02244 0.02283 0.02311 0.02434 Eigenvalues --- 0.02490 0.02585 0.03003 0.03375 0.04522 Eigenvalues --- 0.04815 0.04847 0.05169 0.05531 0.05550 Eigenvalues --- 0.05645 0.06020 0.06318 0.06667 0.06874 Eigenvalues --- 0.07620 0.08454 0.08472 0.09452 0.12554 Eigenvalues --- 0.15066 0.15695 0.15802 0.15912 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16031 0.16053 0.16161 0.16922 0.18486 Eigenvalues --- 0.19450 0.19491 0.21050 0.22054 0.22171 Eigenvalues --- 0.22683 0.23000 0.23415 0.23714 0.23945 Eigenvalues --- 0.24437 0.24682 0.24870 0.25007 0.25043 Eigenvalues --- 0.25104 0.25352 0.25848 0.25951 0.27383 Eigenvalues --- 0.28557 0.29524 0.30268 0.30413 0.30838 Eigenvalues --- 0.31397 0.33316 0.34433 0.34473 0.34546 Eigenvalues --- 0.34676 0.34803 0.35000 0.35002 0.35319 Eigenvalues --- 0.35362 0.35389 0.35425 0.35432 0.35513 Eigenvalues --- 0.35768 0.35934 0.36214 0.36549 0.37081 Eigenvalues --- 0.40419 0.41315 0.42127 0.42308 0.42555 Eigenvalues --- 0.43021 0.43905 0.45385 0.45934 0.46452 Eigenvalues --- 0.46578 0.46920 0.47035 0.47248 0.47422 Eigenvalues --- 0.47874 0.48026 0.49064 0.50974 0.52266 Eigenvalues --- 0.52801 0.53956 0.54410 0.55895 0.59400 Eigenvalues --- 0.64337 0.67534 1.27243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.61480560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51967740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.282704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489756 0.045728 4 8 0 1.048729 8.394752 4.496553 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864261 5.943956 7 7 0 2.720096 12.465441 4.470022 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274194 11.918043 10 6 0 3.051921 11.679442 5.526752 11 6 0 1.474347 12.097758 4.227890 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373733 7.096054 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089180 6.422545 10.051707 22 6 0 0.858103 5.860035 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254299 5.358979 8.967166 25 6 0 1.297603 5.920735 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711754 6.008367 33 1 0 0.825615 12.483198 3.454286 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739453 7.102573 8.976083 37 1 0 -0.985670 6.857096 10.482781 38 1 0 0.698385 5.840225 11.965568 39 1 0 3.167629 4.944034 8.553193 40 1 0 1.457858 5.943437 7.062751 41 1 0 1.969175 8.714701 2.472979 42 1 0 0.530396 10.966647 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972227 11.058487 4.867400 45 1 0 -0.283422 10.075673 6.173363 46 1 0 -0.493024 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597696 48 1 0 -1.344298 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410554 3.869595 5.494335 2.822015 0.000000 6 N 5.903549 5.169916 6.066631 3.049075 1.349048 7 N 7.600611 5.291524 5.338546 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341738 9 N 9.345730 12.620655 13.038710 8.928113 10.060447 10 C 7.186173 5.817387 5.932478 3.982873 2.080086 11 C 6.561669 3.987713 5.025053 3.737055 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063126 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664641 10.770020 6.003681 6.946031 22 C 6.075833 9.885867 11.548663 6.882472 7.847678 23 C 6.760517 10.151415 11.123769 6.684769 7.900956 24 C 6.290485 9.250092 9.833367 5.536759 7.061169 25 C 4.973157 7.935806 8.917152 4.407179 6.050396 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976572 6.891710 6.553102 4.702682 3.121996 33 H 6.739741 3.371357 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672807 11.300080 6.506773 7.189629 38 H 6.778053 10.746989 12.588986 7.901553 8.687676 39 H 7.115987 9.694375 9.672143 5.731800 7.401246 40 H 4.910686 7.321582 7.925059 3.572353 5.577237 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115152 2.312183 6.119312 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540265 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930628 5.937805 48 H 4.645586 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058901 11.125149 7.617772 0.000000 10 C 1.321489 1.358154 5.688587 9.811676 0.000000 11 C 2.203812 1.321254 5.611518 11.217240 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157885 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975136 7.989155 2.304894 7.760505 7.295626 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127972 10.255599 6.472093 1.163149 8.968492 20 C 5.548390 7.778883 2.454813 5.389979 6.765636 21 C 6.433607 8.692747 3.724313 4.831485 7.614244 22 C 7.146323 9.399243 4.867687 3.508779 8.213943 23 C 7.079895 9.276830 5.075493 2.592391 8.043706 24 C 6.282675 8.422772 4.238722 3.510132 7.240228 25 C 5.466531 7.634853 2.858028 4.833092 6.560861 26 C 3.970471 4.236542 4.396730 11.259697 4.553490 27 C 4.302727 4.256871 5.161151 11.412798 4.605514 28 C 5.370626 4.787566 6.516202 12.722895 5.422536 29 C 6.071515 5.271220 7.188681 13.818818 6.119098 30 C 5.841225 5.250450 6.664542 13.701314 6.079287 31 C 4.860589 4.753970 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310799 9.501758 1.081547 33 H 3.231305 2.149673 6.098006 12.163917 3.146042 34 H 3.220336 4.959858 1.883494 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837856 8.880970 3.348658 7.721338 8.147737 37 H 6.795181 9.018842 4.065617 5.637398 8.007458 38 H 7.966362 10.206078 5.828411 3.488495 9.005217 39 H 6.557350 8.569956 4.881162 3.491464 7.385016 40 H 5.086992 7.131061 2.510440 5.649563 6.148340 41 H 4.084751 4.315103 4.907274 10.598838 4.391761 42 H 7.009715 5.978371 8.265161 14.817331 6.928554 43 H 6.645917 5.945723 7.426261 14.618493 6.865282 44 H 3.260386 3.971232 4.055447 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135517 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565431 47 H 6.613384 7.834646 3.474054 10.542408 7.680089 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914760 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259322 8.881903 8.854027 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280671 6.320711 6.463661 6.130268 6.765420 22 C 9.149048 7.396770 7.524669 7.324616 7.873633 23 C 9.148686 7.595587 7.557666 7.515906 7.905019 24 C 8.275277 6.769652 6.535000 6.570472 6.833003 25 C 7.311276 5.579267 5.285955 5.210503 5.525361 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699760 29 C 4.498675 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818811 34 H 4.338193 2.656878 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685113 5.841078 4.953383 5.698571 37 H 8.522903 6.465584 6.754524 6.299391 7.053928 38 H 9.981508 8.251827 8.484832 8.258919 8.859734 39 H 8.529433 7.239268 6.882687 7.046285 7.166813 40 H 6.775867 5.112859 4.579443 4.582292 4.737590 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323019 6.092461 5.430839 6.189789 6.112519 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713689 32 H 6.742787 7.899972 7.000945 8.754376 7.067413 33 H 5.678764 7.567937 7.152581 11.175950 7.999194 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826043 44 H 3.364402 5.084665 4.956129 9.801099 6.064943 45 H 2.554751 3.868029 3.482113 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533904 4.422270 9.434096 5.598107 48 H 3.435149 5.727512 5.398276 10.192249 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002732 8.953857 7.854235 6.653600 27 C 8.631960 9.526693 9.276598 8.065701 6.996294 28 C 10.018275 10.911241 10.636135 9.404703 8.362131 29 C 10.782671 11.776740 11.628586 10.451185 9.325326 30 C 10.267709 11.364893 11.380584 10.295883 9.077247 31 C 8.911580 10.035200 10.113272 9.079634 7.826277 32 H 7.823546 8.251842 7.974965 7.226975 6.743145 33 H 9.005239 9.959587 10.014583 9.120717 8.074691 34 H 5.036428 5.925830 5.772511 4.664974 3.476289 35 H 6.797580 8.063922 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315507 6.349741 42 H 11.861378 12.843071 12.665590 11.468486 10.366066 43 H 11.001872 12.151918 12.250623 11.211196 9.959058 44 H 7.010619 8.165478 8.485957 7.726768 6.498295 45 H 5.331475 6.429953 6.739189 6.040908 4.859256 46 H 6.417608 7.396498 7.258844 6.092111 4.864795 47 H 6.812397 7.961408 8.093383 7.110746 5.799123 48 H 7.819727 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430763 6.214689 7.003695 7.075284 33 H 3.018912 3.481531 3.849933 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273240 9.076812 10.449921 11.100005 10.460131 38 H 9.978301 10.545610 11.931029 12.767674 12.311518 39 H 8.081007 8.106310 9.389811 10.529008 10.516398 40 H 5.844102 6.074374 7.418319 8.428369 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826834 8.702820 8.494179 5.181379 5.218364 37 H 9.080451 8.285082 9.183328 5.565401 6.814437 38 H 10.967210 8.999708 10.797555 6.948127 8.936902 39 H 9.378635 7.280408 9.398025 4.963890 8.061436 40 H 7.076279 6.399112 7.495947 2.707391 5.603934 41 H 3.371094 5.068162 4.058603 3.174318 4.530464 42 H 3.392060 7.764001 4.608201 6.933762 6.070017 43 H 2.137565 7.881412 3.954688 6.553470 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549808 3.052572 46 H 4.261734 7.299520 6.146613 2.623854 3.063630 47 H 4.435728 8.523280 6.748380 3.873244 2.518946 48 H 3.082651 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999339 7.254187 5.385848 42 H 11.086352 12.184547 13.838421 11.504250 9.449573 43 H 9.710697 11.110892 13.067709 11.483666 9.191344 44 H 5.971065 7.013157 8.966894 8.252879 6.073600 45 H 4.767248 5.424341 7.242417 6.626240 4.571481 46 H 5.816237 6.863622 8.427883 6.311726 3.970328 47 H 5.433845 7.013339 8.901914 7.516218 5.117618 48 H 6.732685 8.112856 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590870 4.422783 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371624734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827715055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2242 2147. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000325 -0.000003204 -0.000002033 2 9 -0.000000463 -0.000001521 -0.000000880 3 9 0.000002344 0.000003037 0.000001447 4 8 0.000000709 0.000000823 0.000000482 5 7 -0.000002176 0.000000612 0.000001151 6 7 -0.000002441 0.000001570 0.000001443 7 7 -0.000002716 0.000002330 0.000002232 8 7 0.000000406 -0.000000966 -0.000000790 9 7 -0.000000058 0.000001706 0.000001096 10 6 -0.000002872 0.000002408 0.000002302 11 6 -0.000002510 0.000001214 0.000001485 12 6 -0.000001383 -0.000000273 0.000000104 13 6 0.000000068 -0.000000112 -0.000000110 14 6 0.000000847 -0.000001203 -0.000001116 15 6 0.000002424 -0.000001114 -0.000001342 16 6 0.000000480 -0.000001797 -0.000001179 17 6 -0.000000403 -0.000002832 -0.000001753 18 6 -0.000000022 -0.000001577 -0.000001066 19 6 0.000000153 0.000001033 0.000000923 20 6 -0.000000064 -0.000000874 -0.000000619 21 6 -0.000000849 -0.000001397 -0.000000717 22 6 -0.000001006 -0.000000645 -0.000000215 23 6 -0.000000035 0.000000455 0.000000246 24 6 0.000000773 0.000000958 0.000000330 25 6 0.000000695 0.000000341 -0.000000018 26 6 0.000000584 0.000000321 0.000000059 27 6 0.000001264 0.000001496 0.000000729 28 6 0.000001641 0.000001935 0.000000832 29 6 0.000001272 0.000001191 0.000000479 30 6 0.000000539 0.000000029 -0.000000081 31 6 0.000000273 -0.000000382 -0.000000343 32 1 -0.000003153 0.000003151 0.000002850 33 1 -0.000002355 0.000000912 0.000001101 34 1 0.000000598 0.000000505 0.000000133 35 1 0.000000414 -0.000001997 -0.000001420 36 1 -0.000000833 -0.000003469 -0.000002130 37 1 -0.000001460 -0.000002302 -0.000001131 38 1 -0.000001437 -0.000001117 -0.000000340 39 1 0.000001399 0.000001856 0.000000897 40 1 0.000001368 0.000000659 0.000000131 41 1 0.000001594 0.000002091 0.000001001 42 1 0.000001568 0.000001549 0.000000634 43 1 0.000000276 -0.000000575 -0.000000443 44 1 -0.000001908 -0.000001040 -0.000000191 45 1 -0.000001796 -0.000000725 -0.000000068 46 1 0.000002886 -0.000000341 -0.000000923 47 1 0.000002904 -0.000001899 -0.000001962 48 1 0.000002786 -0.000000823 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003469 RMS 0.000001453 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 0.000000046 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 16 108 DE= 3.64D-11 DEPred=-1.28D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00266 0.00276 0.00333 0.00422 0.00855 Eigenvalues --- 0.00895 0.01078 0.01453 0.01595 0.01651 Eigenvalues --- 0.01809 0.01910 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02229 Eigenvalues --- 0.02242 0.02243 0.02284 0.02312 0.02436 Eigenvalues --- 0.02490 0.02580 0.03000 0.03376 0.04524 Eigenvalues --- 0.04802 0.04836 0.05167 0.05532 0.05558 Eigenvalues --- 0.05645 0.06026 0.06298 0.06680 0.06884 Eigenvalues --- 0.07749 0.08448 0.08485 0.09453 0.12571 Eigenvalues --- 0.15136 0.15720 0.15811 0.15918 0.15998 Eigenvalues --- 0.16002 0.16002 0.16004 0.16009 0.16020 Eigenvalues --- 0.16031 0.16061 0.16165 0.16954 0.18471 Eigenvalues --- 0.19463 0.19542 0.20964 0.22055 0.22167 Eigenvalues --- 0.22659 0.23001 0.23426 0.23710 0.23966 Eigenvalues --- 0.24456 0.24687 0.24883 0.25009 0.25043 Eigenvalues --- 0.25100 0.25356 0.25852 0.25964 0.27439 Eigenvalues --- 0.28574 0.29560 0.30271 0.30433 0.30871 Eigenvalues --- 0.31461 0.33316 0.34438 0.34474 0.34549 Eigenvalues --- 0.34671 0.34817 0.35007 0.35011 0.35318 Eigenvalues --- 0.35362 0.35389 0.35425 0.35432 0.35513 Eigenvalues --- 0.35774 0.35936 0.36230 0.36552 0.37092 Eigenvalues --- 0.40510 0.41391 0.42147 0.42312 0.42593 Eigenvalues --- 0.43043 0.43925 0.45386 0.45938 0.46451 Eigenvalues --- 0.46537 0.46918 0.47059 0.47250 0.47435 Eigenvalues --- 0.47876 0.48029 0.49141 0.51008 0.52270 Eigenvalues --- 0.52843 0.53951 0.54426 0.55920 0.59416 Eigenvalues --- 0.64439 0.67593 1.27330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.84827427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65790689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25299 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90454 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91435 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89390 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09965 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08130 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00002 -0.00002 -1.56359 D15 2.57988 -0.00000 0.00000 -0.00002 -0.00002 2.57986 D16 0.53034 -0.00000 0.00000 -0.00002 -0.00002 0.53032 D17 1.46813 -0.00000 0.00000 -0.00002 -0.00002 1.46811 D18 -0.67160 -0.00000 0.00000 -0.00003 -0.00003 -0.67163 D19 -2.72114 -0.00000 0.00000 -0.00003 -0.00003 -2.72117 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13833 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00071 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.676498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.980027 6.701040 2 9 0 -2.023372 10.794041 2.825025 3 9 0 2.453607 9.489724 0.045707 4 8 0 1.048726 8.394755 4.496549 5 7 0 1.085643 11.151004 5.101074 6 7 0 2.099163 10.864255 5.943975 7 7 0 2.720140 12.465399 4.470019 8 7 0 -0.528353 7.361672 6.474604 9 7 0 3.815266 4.274221 11.918051 10 6 0 3.051940 11.679416 5.526769 11 6 0 1.474388 12.097730 4.227879 12 6 0 -0.145471 10.401983 5.141273 13 6 0 -0.085828 9.166870 4.199560 14 6 0 -1.387695 8.318539 4.368463 15 6 0 -1.373749 7.096068 3.443591 16 6 0 -1.518343 7.871270 5.796141 17 6 0 -2.201468 7.295574 8.058540 18 6 0 -0.887478 7.036879 7.762692 19 6 0 3.017587 4.745714 11.214972 20 6 0 0.113072 6.454867 8.663756 21 6 0 -0.089215 6.422481 10.051702 22 6 0 0.858070 5.859977 10.892429 23 6 0 2.036352 5.324105 10.351621 24 6 0 2.254338 5.359062 8.967177 25 6 0 1.297639 5.920811 8.135316 26 6 0 0.057070 9.646513 2.764077 27 6 0 1.197628 9.329735 2.026550 28 6 0 1.341919 9.809616 0.732608 29 6 0 0.382586 10.608154 0.125773 30 6 0 -0.760678 10.930801 0.851131 31 6 0 -0.902511 10.449408 2.143536 32 1 0 4.019791 11.711722 6.008396 33 1 0 0.825671 12.483165 3.454260 34 1 0 0.860966 7.951818 5.348072 35 1 0 -2.244082 8.951537 4.121473 36 1 0 -2.739464 7.102551 8.976074 37 1 0 -0.985736 6.856972 10.482772 38 1 0 0.698325 5.840114 11.965559 39 1 0 3.167697 4.944175 8.553210 40 1 0 1.457921 5.943562 7.062767 41 1 0 1.969158 8.714683 2.472964 42 1 0 0.530375 10.966630 -0.887205 43 1 0 -1.543321 11.551554 0.427780 44 1 0 -0.972213 11.058502 4.867400 45 1 0 -0.283417 10.075680 6.173361 46 1 0 -0.493039 6.482804 3.647095 47 1 0 -2.268701 6.487768 3.597705 48 1 0 -1.344322 7.409107 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887542 0.000000 3 F 8.733282 5.428553 0.000000 4 O 4.625052 4.241268 4.794022 0.000000 5 N 5.410574 3.869599 5.494353 2.822007 0.000000 6 N 5.903557 5.169920 6.066674 3.049080 1.349048 7 N 7.600631 5.291536 5.338560 4.400508 2.190307 8 N 2.553942 5.228352 7.399419 2.732606 4.341728 9 N 9.345733 12.620652 13.038717 8.928114 10.060425 10 C 7.186184 5.817396 5.932521 3.982865 2.080086 11 C 6.561695 3.987722 5.025051 3.737031 1.345318 12 C 4.052643 3.007529 5.792428 2.422961 1.441628 13 C 4.016809 2.879429 4.879289 1.404129 2.474239 14 C 2.853412 2.985699 5.900296 2.440976 3.831054 15 C 3.744845 3.805213 5.650121 2.943416 5.023780 16 C 1.736077 4.198236 7.173791 2.924520 4.245058 17 C 1.715362 6.297672 9.523104 4.945678 5.866519 18 C 2.542095 6.307700 8.759633 4.032419 5.282371 19 C 8.185284 11.505857 12.148094 7.894879 9.063107 20 C 3.980493 7.581795 9.431820 4.690866 5.974303 21 C 4.701270 8.664663 10.770045 6.003707 6.946074 22 C 6.075833 9.885884 11.548687 6.882494 7.847710 23 C 6.760519 10.151414 11.123774 6.684770 7.900939 24 C 6.290489 9.250072 9.833347 5.536736 7.061104 25 C 4.973161 7.935785 8.917129 4.407151 6.050330 26 C 5.253354 2.376715 3.627328 2.356214 2.963614 27 C 6.423285 3.627202 2.350919 2.645233 3.575229 28 C 7.601750 4.083195 1.345367 4.031755 4.576952 29 C 7.845740 3.620655 2.355085 4.944347 5.053968 30 C 6.922782 2.347202 3.613452 4.795264 4.638902 31 C 5.590271 1.356292 4.072519 3.683151 3.632082 32 H 7.976577 6.891720 6.553157 4.702678 3.121996 33 H 6.739774 3.371368 4.819658 4.225071 2.134065 34 H 4.087425 4.771101 5.746019 0.978027 3.216563 35 H 2.857147 2.263695 6.242579 3.360547 4.109056 36 H 2.451841 7.209390 10.602738 6.007189 6.785061 37 H 4.427603 8.672849 11.300124 6.506818 7.189715 38 H 6.778051 10.747018 12.589025 7.901587 8.687734 39 H 7.115993 9.694341 9.672102 5.731757 7.401143 40 H 4.910694 7.321544 7.925010 3.572290 5.577121 41 H 6.562663 4.515304 2.593638 2.245984 3.690964 42 H 8.884602 4.509108 2.598153 5.988993 6.016793 43 H 7.363403 2.559503 4.513597 5.765325 5.376948 44 H 4.115182 2.312179 6.119316 3.364116 2.073145 45 H 3.468139 3.841203 6.736675 2.722465 2.044615 46 H 4.222887 4.648063 5.540243 2.598879 5.137936 47 H 3.519433 4.381919 6.627867 3.930630 5.937804 48 H 4.645573 3.478847 4.927503 3.332815 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410611 6.373311 0.000000 9 N 9.058871 11.125101 7.617775 0.000000 10 C 1.321489 1.358154 5.688567 9.811629 0.000000 11 C 2.203812 1.321254 5.611505 11.217207 2.085850 12 C 2.428251 3.594440 3.341834 9.957992 3.464661 13 C 3.270823 4.338998 2.937753 9.936380 4.233197 14 C 4.595768 5.837900 2.467770 10.021157 5.687488 15 C 5.701954 6.829583 3.157891 10.329819 6.703241 16 C 4.697464 6.389786 1.303871 8.880536 5.955000 17 C 5.975140 7.989168 2.304894 7.760508 7.295631 18 C 5.184261 7.302427 1.376094 6.856755 6.486256 19 C 8.127943 10.255555 6.472096 1.163149 8.968448 20 C 5.548375 7.778864 2.454814 5.389980 6.765615 21 C 6.433645 8.692786 3.724320 4.831485 7.614279 22 C 7.146349 9.399269 4.867693 3.508779 8.213966 23 C 7.079869 9.276793 5.075495 2.592391 8.043667 24 C 6.282594 8.422674 4.238719 3.510133 7.240128 25 C 5.466448 7.634759 2.858022 4.833093 6.560764 26 C 3.970490 4.236544 4.396729 11.259698 4.553505 27 C 4.302760 4.256874 5.161150 11.412802 4.605541 28 C 5.370664 4.787580 6.516200 12.722899 5.422574 29 C 6.071548 5.271242 7.188679 13.818821 6.119134 30 C 5.841248 5.250471 6.664541 13.701315 6.079315 31 C 4.860605 4.753982 5.332190 12.487253 5.347604 32 H 2.100277 2.150284 6.310776 9.501699 1.081547 33 H 3.231305 2.149673 6.097996 12.163889 3.146041 34 H 3.220330 4.959831 1.883495 8.088092 4.327504 35 H 5.083678 6.091980 3.317924 10.926098 6.120786 36 H 6.837862 8.880989 3.348658 7.721344 8.147746 37 H 6.795263 9.018934 4.065629 5.637396 8.007544 38 H 7.966418 10.206138 5.828419 3.488495 9.005274 39 H 6.557227 8.569806 4.881156 3.491466 7.384864 40 H 5.086856 7.130911 2.510430 5.649563 6.148187 41 H 4.084786 4.315098 4.907272 10.598843 4.391786 42 H 7.009750 5.978397 8.265159 14.817335 6.928594 43 H 6.645937 5.945748 7.426261 14.618494 6.865309 44 H 3.260382 3.971239 4.055449 10.893030 4.124816 45 H 2.520150 4.199225 2.741638 9.135513 3.756948 46 H 5.585006 6.840554 2.961159 9.583738 6.565427 47 H 6.613385 7.834638 3.474057 10.542420 7.680086 48 H 6.031499 6.810632 4.159033 11.274106 6.881871 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320394 1.554312 0.000000 14 C 4.742739 2.545799 1.563026 0.000000 15 C 5.808926 3.914060 2.553126 1.532977 0.000000 16 C 5.410994 2.952649 2.505943 1.501793 2.481197 17 C 7.158672 4.731526 4.782197 3.914760 4.692832 18 C 6.609503 4.329703 4.227933 3.662466 4.346792 19 C 10.259292 8.881899 8.854028 8.890797 9.230512 20 C 7.305620 5.296645 5.227195 4.916819 5.465519 21 C 8.280714 6.320753 6.463687 6.130277 6.765418 22 C 9.149078 7.396803 7.524691 7.324624 7.873634 23 C 9.148661 7.595585 7.557667 7.515910 7.905031 24 C 8.275199 6.769614 6.534979 6.570470 6.833023 25 C 7.311199 5.579225 5.285930 5.210499 5.525380 26 C 3.187471 2.502563 1.520227 2.534742 3.002292 27 C 3.547428 3.557406 2.528984 3.631938 3.689073 28 C 4.179705 4.690369 3.804122 4.784720 4.699748 29 C 4.498682 5.047434 4.346545 5.135820 5.140757 30 C 4.214223 4.366172 3.844328 4.425911 4.669249 31 C 3.565263 3.092214 2.557169 3.118703 3.627272 32 H 3.130226 4.451598 5.157932 6.591204 7.548031 33 H 1.080685 2.849641 3.519108 4.804048 5.818796 34 H 4.338169 2.656876 1.921418 2.480039 3.058318 35 H 4.872050 2.747354 2.170375 1.093202 2.158650 36 H 8.077978 5.685134 5.841086 4.953382 5.698560 37 H 8.522995 6.465660 6.754570 6.299407 7.053920 38 H 9.981569 8.251879 8.484865 8.258930 8.859731 39 H 8.529311 7.239203 6.882648 7.046278 7.166839 40 H 6.775739 5.112780 4.579391 4.582283 4.737621 41 H 3.843115 3.799804 2.721869 3.875346 3.838888 42 H 5.323029 6.092466 5.430840 6.189784 6.112506 43 H 4.883199 5.049012 4.694394 5.099568 5.382864 44 H 2.734015 1.090654 2.193162 2.815842 4.229580 45 H 3.311112 1.091195 2.181941 2.750387 4.185518 46 H 5.977916 4.208722 2.770424 2.165803 1.092317 47 H 6.773442 4.712939 3.507813 2.173008 1.093032 48 H 5.769023 4.234073 2.814948 2.171842 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727062 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226833 0.000000 21 C 4.717117 3.032590 2.500855 3.717117 1.402984 22 C 5.972000 4.410514 3.771908 2.451353 2.424025 23 C 6.314768 5.206153 4.264379 1.429242 2.797591 24 C 5.531706 4.942661 3.759902 2.451801 2.424432 25 C 4.147985 3.760267 2.481772 3.717977 1.402733 26 C 3.850562 6.217656 5.717387 10.207846 6.707903 27 C 4.869645 7.216410 6.519830 10.428452 7.313934 28 C 6.130061 8.517351 7.879109 11.761417 8.698707 29 C 6.577016 8.976598 8.525820 12.817245 9.498399 30 C 5.864121 8.199848 7.934002 12.646731 9.046244 31 C 4.513045 6.827974 6.574230 11.410094 7.713691 32 H 6.742778 7.899969 7.000929 8.754320 7.067384 33 H 5.678767 7.567963 7.152587 11.175925 7.999189 34 H 2.422470 4.141955 3.118423 7.025001 3.714023 35 H 2.120894 4.271361 4.331832 9.782221 5.694021 36 H 3.491997 1.081003 2.215053 6.611428 2.941768 37 H 4.824622 2.747231 2.727793 4.584770 2.162842 38 H 6.863011 5.078578 4.648774 2.672091 3.409156 39 H 6.174810 5.882321 4.631282 2.673368 3.409566 40 H 3.765441 4.026242 2.680697 4.594367 2.152491 41 H 4.890554 7.113835 6.241524 9.657879 6.846731 42 H 7.644973 10.048182 9.605934 13.832885 10.571234 43 H 6.508796 8.762136 8.637902 13.545658 9.826045 44 H 3.364413 5.084690 4.956143 9.801096 6.064950 45 H 2.554753 3.868050 3.482122 8.045061 4.412432 46 H 2.756354 4.800018 4.171417 8.521428 5.053221 47 H 2.703745 4.533886 4.422265 9.434106 5.598107 48 H 3.435149 5.727504 5.398278 10.192266 6.504681 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402848 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970274 9.002753 8.953859 7.854214 6.653577 27 C 8.631985 9.526717 9.276601 8.065680 6.996270 28 C 10.018301 10.911265 10.636139 9.404683 8.362108 29 C 10.782696 11.776763 11.628588 10.451165 9.325303 30 C 10.267733 11.364914 11.380586 10.295864 9.077226 31 C 8.911604 10.035220 10.113273 9.079614 7.826256 32 H 7.823576 8.251859 7.974916 7.226860 6.743038 33 H 9.005285 9.959620 10.014563 9.120647 8.074623 34 H 5.036453 5.925850 5.772513 4.664954 3.476263 35 H 6.797588 8.063928 8.384219 7.524793 6.151424 36 H 2.939947 4.261297 5.278581 5.289413 4.289706 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145390 1.084699 41 H 8.180976 8.959422 8.577515 7.315485 6.349716 42 H 11.861403 12.843094 12.665593 11.468466 10.366044 43 H 11.001895 12.151938 12.250624 11.211176 9.959038 44 H 7.010662 8.165511 8.485956 7.726734 6.498259 45 H 5.331521 6.429988 6.739188 6.040869 4.859212 46 H 6.417609 7.396504 7.258861 6.092138 4.864822 47 H 6.812379 7.961396 8.093391 7.110773 5.799150 48 H 7.819730 8.912248 8.891420 7.766887 6.490530 26 27 28 29 30 26 C 0.000000 27 C 1.394692 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397507 1.386423 32 H 5.522124 5.430798 6.214736 7.003740 7.075317 33 H 3.018890 3.481499 3.849905 3.845883 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760583 4.046863 5.008004 5.060571 4.100379 36 H 7.271951 8.291980 9.588568 10.018198 9.197054 37 H 8.273285 9.076857 10.449966 11.100050 10.460175 38 H 9.978334 10.545646 11.931066 12.767710 12.311551 39 H 8.080969 8.106270 9.389771 10.528969 10.516361 40 H 5.844054 6.074323 7.418270 8.428324 8.269169 41 H 2.146889 1.082974 2.149685 3.407601 3.872148 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734430 3.970803 4.900146 4.951900 4.023863 45 H 3.453019 4.466092 5.684567 6.107406 5.411575 46 H 3.330375 3.686399 4.788422 5.494083 5.260582 47 H 4.010214 4.749815 5.681552 6.005099 5.436759 48 H 2.665496 3.207385 3.968306 4.286387 3.889946 31 32 33 34 35 31 C 0.000000 32 H 6.384327 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429092 4.954905 4.911301 0.000000 35 H 2.820579 7.100366 4.726622 3.485011 0.000000 36 H 7.826840 8.702822 8.494212 5.181385 5.218363 37 H 9.080495 8.285164 9.183422 5.565442 6.814453 38 H 10.967242 8.999762 10.797618 6.948156 8.936912 39 H 9.378599 7.280237 9.397912 4.963853 8.061426 40 H 7.076236 6.398949 7.495830 2.707328 5.603923 41 H 3.371094 5.068196 4.058567 3.174318 4.530460 42 H 3.392060 7.764052 4.608188 6.933762 6.070013 43 H 2.137565 7.881443 3.954695 6.553470 4.571053 44 H 2.792004 5.162235 2.694256 3.639104 2.571646 45 H 4.094196 4.606674 3.797311 2.549805 3.052564 46 H 4.261726 7.299519 6.146587 2.623863 3.063630 47 H 4.435727 8.523278 6.748371 3.873247 2.518947 48 H 3.082646 7.767286 5.619024 3.724053 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325083 0.000000 38 H 4.727489 2.463476 0.000000 39 H 6.303329 4.963164 4.306347 0.000000 40 H 4.756264 4.301420 4.962364 2.478615 0.000000 41 H 8.189050 8.737249 9.999376 7.254145 5.385792 42 H 11.086353 12.184591 13.838457 11.504211 9.449529 43 H 9.710702 11.110935 13.067741 11.483631 9.191304 44 H 5.971092 7.013234 8.966947 8.252821 6.073533 45 H 4.767270 5.424422 7.242471 6.626177 4.571400 46 H 5.816230 6.863617 8.427885 6.311762 3.970370 47 H 5.433823 7.013306 8.901892 7.516259 5.117669 48 H 6.732674 8.112854 9.909474 8.021043 5.636737 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458528 5.948250 4.503275 0.000000 45 H 4.540853 7.162935 6.064426 1.773672 0.000000 46 H 3.524526 6.458479 6.095844 4.759808 4.397127 47 H 4.917687 6.928885 6.018017 4.917786 4.842362 48 H 3.562233 5.191756 4.590862 4.422786 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0369753332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9825843897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000038 -0.000013 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000145 -0.000003281 -0.000002132 2 9 -0.000000367 -0.000001529 -0.000001013 3 9 0.000002408 0.000003051 0.000001370 4 8 0.000000651 0.000000885 0.000000054 5 7 -0.000002136 0.000001166 0.000000672 6 7 -0.000002130 0.000001491 0.000001805 7 7 -0.000003212 0.000002600 0.000002455 8 7 0.000000282 -0.000000947 -0.000000713 9 7 -0.000000128 0.000001779 0.000001020 10 6 -0.000002682 0.000002031 0.000002146 11 6 -0.000002376 0.000001092 0.000001452 12 6 -0.000001726 -0.000000821 0.000000060 13 6 0.000000379 0.000000148 -0.000000167 14 6 0.000000746 -0.000001613 -0.000000875 15 6 0.000002573 -0.000000876 -0.000001130 16 6 0.000000468 -0.000001588 -0.000001338 17 6 -0.000000597 -0.000002710 -0.000001814 18 6 0.000000063 -0.000001633 -0.000001024 19 6 0.000000117 0.000001003 0.000000882 20 6 0.000000017 -0.000000955 -0.000000390 21 6 -0.000000831 -0.000001286 -0.000000906 22 6 -0.000000525 -0.000000828 -0.000000363 23 6 -0.000000335 0.000000616 0.000000298 24 6 0.000000714 0.000000947 0.000000463 25 6 0.000000712 0.000000192 0.000000088 26 6 0.000000558 0.000000319 0.000000190 27 6 0.000001472 0.000001527 0.000000549 28 6 0.000001410 0.000001906 0.000001190 29 6 0.000001391 0.000001222 0.000000375 30 6 0.000000692 0.000000003 -0.000000210 31 6 0.000000003 -0.000000327 -0.000000091 32 1 -0.000003137 0.000003199 0.000002828 33 1 -0.000002316 0.000000826 0.000001191 34 1 0.000000486 0.000000407 0.000000406 35 1 0.000000357 -0.000001975 -0.000001426 36 1 -0.000000718 -0.000003543 -0.000002074 37 1 -0.000001496 -0.000002198 -0.000001122 38 1 -0.000001429 -0.000001060 -0.000000369 39 1 0.000001331 0.000001806 0.000000909 40 1 0.000001325 0.000000640 0.000000045 41 1 0.000001564 0.000002110 0.000000985 42 1 0.000001525 0.000001547 0.000000685 43 1 0.000000249 -0.000000576 -0.000000470 44 1 -0.000001907 -0.000000958 -0.000000353 45 1 -0.000001780 -0.000000639 0.000000091 46 1 0.000002829 -0.000000352 -0.000000953 47 1 0.000002861 -0.000001969 -0.000002006 48 1 0.000002793 -0.000000848 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000088 Search for a local minimum. Step number 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 16 109 DE= -1.73D-11 DEPred=-2.68D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00245 0.00315 0.00358 0.00470 0.00851 Eigenvalues --- 0.00888 0.01063 0.01448 0.01599 0.01650 Eigenvalues --- 0.01809 0.01909 0.02047 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02244 0.02283 0.02315 0.02434 Eigenvalues --- 0.02490 0.02588 0.03005 0.03378 0.04523 Eigenvalues --- 0.04824 0.04854 0.05170 0.05531 0.05551 Eigenvalues --- 0.05645 0.06027 0.06329 0.06667 0.06875 Eigenvalues --- 0.07628 0.08448 0.08470 0.09453 0.12552 Eigenvalues --- 0.15030 0.15715 0.15795 0.15907 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16031 0.16061 0.16160 0.16908 0.18484 Eigenvalues --- 0.19446 0.19504 0.21066 0.22055 0.22171 Eigenvalues --- 0.22682 0.23000 0.23422 0.23713 0.23958 Eigenvalues --- 0.24431 0.24680 0.24868 0.25005 0.25045 Eigenvalues --- 0.25103 0.25354 0.25849 0.25951 0.27358 Eigenvalues --- 0.28612 0.29542 0.30262 0.30417 0.30846 Eigenvalues --- 0.31406 0.33318 0.34435 0.34474 0.34546 Eigenvalues --- 0.34675 0.34813 0.35001 0.35006 0.35318 Eigenvalues --- 0.35362 0.35389 0.35427 0.35432 0.35516 Eigenvalues --- 0.35770 0.35935 0.36230 0.36552 0.37094 Eigenvalues --- 0.40477 0.41376 0.42115 0.42312 0.42584 Eigenvalues --- 0.43021 0.43927 0.45386 0.45934 0.46454 Eigenvalues --- 0.46582 0.46924 0.47041 0.47248 0.47419 Eigenvalues --- 0.47873 0.48024 0.49082 0.51034 0.52262 Eigenvalues --- 0.52835 0.53956 0.54429 0.55885 0.59399 Eigenvalues --- 0.64353 0.67527 1.27341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.35997131D-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= 2.44759176D-03 Quartic linear search produced a step of -0.30904. Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 -0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 -0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 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1.85258 -0.00000 0.00000 -0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25299 -0.00000 -0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 -0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90454 -0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 0.00000 1.86471 A18 1.93401 -0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 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 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.034261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980034 6.701042 2 9 0 -2.023375 10.794034 2.825019 3 9 0 2.453618 9.489736 0.045715 4 8 0 1.048725 8.394752 4.496549 5 7 0 1.085637 11.151003 5.101075 6 7 0 2.099158 10.864254 5.943975 7 7 0 2.720129 12.465406 4.470025 8 7 0 -0.528354 7.361667 6.474601 9 7 0 3.815266 4.274216 11.918046 10 6 0 3.051933 11.679418 5.526771 11 6 0 1.474378 12.097734 4.227885 12 6 0 -0.145476 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199559 14 6 0 -1.387695 8.318534 4.368461 15 6 0 -1.373747 7.096063 3.443590 16 6 0 -1.518343 7.871266 5.796140 17 6 0 -2.201464 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017587 4.745710 11.214968 20 6 0 0.113074 6.454868 8.663755 21 6 0 -0.089204 6.422499 10.051703 22 6 0 0.858081 5.859994 10.892429 23 6 0 2.036353 5.324103 10.351618 24 6 0 2.254328 5.359041 8.967172 25 6 0 1.297630 5.920793 8.135312 26 6 0 0.057071 9.646512 2.764076 27 6 0 1.197633 9.329739 2.026553 28 6 0 1.341927 9.809623 0.732613 29 6 0 0.382594 10.608159 0.125776 30 6 0 -0.760675 10.930800 0.851130 31 6 0 -0.902511 10.449405 2.143534 32 1 0 4.019784 11.711726 6.008397 33 1 0 0.825660 12.483171 3.454268 34 1 0 0.860965 7.951815 5.348071 35 1 0 -2.244083 8.951531 4.121470 36 1 0 -2.739458 7.102566 8.976080 37 1 0 -0.985716 6.857006 10.482775 38 1 0 0.698344 5.840145 11.965560 39 1 0 3.167679 4.944138 8.553204 40 1 0 1.457904 5.943530 7.062761 41 1 0 1.969163 8.714689 2.472969 42 1 0 0.530384 10.966638 -0.887201 43 1 0 -1.543318 11.551551 0.427777 44 1 0 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6.297669 9.523104 4.945675 5.866507 18 C 2.542094 6.307700 8.759632 4.032417 5.282365 19 C 8.185283 11.505858 12.148089 7.894878 9.063107 20 C 3.980493 7.581795 9.431818 4.690864 5.974300 21 C 4.701270 8.664658 10.770037 6.003699 6.946058 22 C 6.075833 9.885880 11.548678 6.882487 7.847696 23 C 6.760519 10.151415 11.123770 6.684769 7.900939 24 C 6.290488 9.250077 9.833350 5.536741 7.061117 25 C 4.973160 7.935790 8.917133 4.407157 6.050342 26 C 5.253352 2.376715 3.627328 2.356213 2.963614 27 C 6.423284 3.627202 2.350919 2.645232 3.575225 28 C 7.601750 4.083195 1.345368 4.031754 4.576948 29 C 7.845740 3.620655 2.355084 4.944346 5.053964 30 C 6.922781 2.347202 3.613452 4.795263 4.638900 31 C 5.590269 1.356292 4.072519 3.683150 3.632082 32 H 7.976567 6.891721 6.553143 4.702678 3.121997 33 H 6.739762 3.371370 4.819661 4.225077 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216565 35 H 2.857146 2.263695 6.242583 3.360546 4.109056 36 H 2.451842 7.209387 10.602738 6.007185 6.785046 37 H 4.427604 8.672839 11.300111 6.506805 7.189687 38 H 6.778052 10.747011 12.589012 7.901577 8.687713 39 H 7.115991 9.694350 9.672110 5.731767 7.401167 40 H 4.910692 7.321553 7.925021 3.572305 5.577147 41 H 6.562663 4.515304 2.593638 2.245983 3.690961 42 H 8.884603 4.509108 2.598153 5.988992 6.016789 43 H 7.363402 2.559503 4.513597 5.765325 5.376947 44 H 4.115172 2.312180 6.119311 3.364116 2.073144 45 H 3.468125 3.841204 6.736673 2.722467 2.044615 46 H 4.222893 4.648062 5.540250 2.598878 5.137937 47 H 3.519441 4.381919 6.627877 3.930629 5.937805 48 H 4.645577 3.478845 4.927514 3.332815 5.217309 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410612 6.373313 0.000000 9 N 9.058872 11.125104 7.617774 0.000000 10 C 1.321489 1.358154 5.688568 9.811631 0.000000 11 C 2.203812 1.321254 5.611506 11.217209 2.085850 12 C 2.428252 3.594440 3.341834 9.957993 3.464662 13 C 3.270822 4.339000 2.937753 9.936379 4.233197 14 C 4.595767 5.837901 2.467770 10.021155 5.687488 15 C 5.701952 6.829586 3.157890 10.329816 6.703241 16 C 4.697461 6.389784 1.303871 8.880535 5.954997 17 C 5.975128 7.989155 2.304894 7.760507 7.295618 18 C 5.184255 7.302421 1.376093 6.856754 6.486250 19 C 8.127944 10.255557 6.472095 1.163149 8.968449 20 C 5.548371 7.778861 2.454813 5.389980 6.765611 21 C 6.433626 8.692767 3.724318 4.831485 7.614260 22 C 7.146333 9.399253 4.867692 3.508779 8.213949 23 C 7.079868 9.276793 5.075495 2.592391 8.043667 24 C 6.282608 8.422691 4.238719 3.510133 7.240145 25 C 5.466463 7.634776 2.858023 4.833093 6.560780 26 C 3.970487 4.236545 4.396730 11.259696 4.553503 27 C 4.302753 4.256873 5.161150 11.412798 4.605534 28 C 5.370655 4.787576 6.516200 12.722895 5.422564 29 C 6.071541 5.271237 7.188680 13.818817 6.119127 30 C 5.841245 5.250468 6.664542 13.701313 6.079311 31 C 4.860603 4.753982 5.332191 12.487252 5.347602 32 H 2.100277 2.150284 6.310778 9.501702 1.081547 33 H 3.231305 2.149673 6.097997 12.163890 3.146042 34 H 3.220330 4.959835 1.883494 8.088090 4.327505 35 H 5.083677 6.091979 3.317924 10.926097 6.120786 36 H 6.837847 8.880972 3.348658 7.721343 8.147730 37 H 6.795232 9.018902 4.065626 5.637397 8.007511 38 H 7.966394 10.206113 5.828417 3.488495 9.005248 39 H 6.557254 8.569838 4.881157 3.491465 7.384896 40 H 5.086886 7.130944 2.510431 5.649563 6.148219 41 H 4.084778 4.315097 4.907272 10.598839 4.391778 42 H 7.009743 5.978391 8.265160 14.817331 6.928585 43 H 6.645935 5.945745 7.426262 14.618492 6.865305 44 H 3.260383 3.971237 4.055450 10.893032 4.124816 45 H 2.520153 4.199225 2.741639 9.135515 3.756950 46 H 5.585004 6.840558 2.961158 9.583735 6.565427 47 H 6.613384 7.834641 3.474055 10.542415 7.680086 48 H 6.031498 6.810636 4.159032 11.274103 6.881872 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320396 1.554311 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808929 3.914059 2.553126 1.532977 0.000000 16 C 5.410992 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731516 4.782193 3.914760 4.692836 18 C 6.609497 4.329698 4.227930 3.662466 4.346793 19 C 10.259293 8.881899 8.854027 8.890796 9.230509 20 C 7.305617 5.296642 5.227193 4.916819 5.465519 21 C 8.280697 6.320740 6.463680 6.130275 6.765420 22 C 9.149064 7.396793 7.524685 7.324622 7.873635 23 C 9.148661 7.595584 7.557666 7.515909 7.905029 24 C 8.275213 6.769623 6.534983 6.570470 6.833018 25 C 7.311213 5.579235 5.285935 5.210499 5.525376 26 C 3.187473 2.502562 1.520227 2.534744 3.002294 27 C 3.547428 3.557403 2.528983 3.631940 3.689078 28 C 4.179703 4.690366 3.804121 4.784723 4.699754 29 C 4.498680 5.047432 4.346545 5.135824 5.140763 30 C 4.214222 4.366171 3.844328 4.425914 4.669253 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157932 6.591204 7.548030 33 H 1.080685 2.849640 3.519111 4.804050 5.818801 34 H 4.338172 2.656876 1.921418 2.480038 3.058316 35 H 4.872050 2.747353 2.170375 1.093202 2.158649 36 H 8.077962 5.685122 5.841082 4.953382 5.698566 37 H 8.522965 6.465638 6.754558 6.299403 7.053924 38 H 9.981546 8.251864 8.484856 8.258927 8.859733 39 H 8.529337 7.239219 6.882657 7.046279 7.166833 40 H 6.775767 5.112799 4.579404 4.582284 4.737614 41 H 3.843115 3.799801 2.721869 3.875349 3.838894 42 H 5.323026 6.092464 5.430839 6.189787 6.112513 43 H 4.883198 5.049012 4.694394 5.099570 5.382867 44 H 2.734011 1.090655 2.193162 2.815841 4.229579 45 H 3.311112 1.091196 2.181942 2.750387 4.185517 46 H 5.977920 4.208721 2.770424 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234072 2.814949 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032591 2.500855 3.717117 1.402984 22 C 5.971999 4.410515 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942660 3.759901 2.451801 2.424432 25 C 4.147985 3.760266 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934002 12.646729 9.046244 31 C 4.513045 6.827971 6.574229 11.410093 7.713690 32 H 6.742776 7.899958 7.000923 8.754323 7.067381 33 H 5.678765 7.567951 7.152582 11.175926 7.999186 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271360 4.331831 9.782220 5.694020 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824620 2.747234 2.727793 4.584771 2.162842 38 H 6.863010 5.078580 4.648774 2.672091 3.409155 39 H 6.174810 5.882320 4.631282 2.673367 3.409566 40 H 3.765441 4.026240 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832882 10.571233 43 H 6.508797 8.762134 8.637902 13.545657 9.826044 44 H 3.364410 5.084681 4.956139 9.801097 6.064949 45 H 2.554749 3.868036 3.482116 8.045063 4.412430 46 H 2.756355 4.800024 4.171420 8.521426 5.053221 47 H 2.703746 4.533893 4.422267 9.434102 5.598107 48 H 3.435149 5.727508 5.398279 10.192263 6.504681 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970267 9.002747 8.953857 7.854218 6.653581 27 C 8.631977 9.526709 9.276599 8.065683 6.996275 28 C 10.018293 10.911257 10.636135 9.404686 8.362112 29 C 10.782689 11.776755 11.628586 10.451168 9.325308 30 C 10.267726 11.364908 11.380584 10.295868 9.077230 31 C 8.911598 10.035215 10.113272 9.079619 7.826261 32 H 7.823556 8.251842 7.974917 7.226880 6.743056 33 H 9.005269 9.959606 10.014563 9.120660 8.074636 34 H 5.036445 5.925844 5.772511 4.664958 3.476268 35 H 6.797586 8.063926 8.384218 7.524793 6.151425 36 H 2.939949 4.261298 5.278579 5.289410 4.289703 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180967 8.959414 8.577511 7.315489 6.349720 42 H 11.861395 12.843086 12.665591 11.468469 10.366049 43 H 11.001890 12.151933 12.250623 11.211181 9.959043 44 H 7.010652 8.165504 8.485957 7.726744 6.498269 45 H 5.331508 6.429978 6.739188 6.040880 4.859223 46 H 6.417612 7.396506 7.258859 6.092133 4.864818 47 H 6.812384 7.961398 8.093388 7.110765 5.799142 48 H 7.819730 8.912248 8.891418 7.766884 6.490527 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522121 5.430790 6.214725 7.003730 7.075311 33 H 3.018895 3.481504 3.849909 3.845885 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060575 4.100382 36 H 7.271948 8.291979 9.588566 10.018197 9.197053 37 H 8.273273 9.076844 10.449953 11.100038 10.460164 38 H 9.978325 10.545635 11.931054 12.767699 12.311542 39 H 8.080978 8.106278 9.389779 10.528978 10.516370 40 H 5.844065 6.074335 7.418281 8.428334 8.269179 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466091 5.684565 6.107404 5.411575 46 H 3.330377 3.686404 4.788427 5.494087 5.260585 47 H 4.010217 4.749821 5.681560 6.005107 5.436764 48 H 2.665500 3.207393 3.968316 4.286395 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384325 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954907 4.911306 0.000000 35 H 2.820580 7.100366 4.726622 3.485011 0.000000 36 H 7.826838 8.702807 8.494197 5.181381 5.218362 37 H 9.080484 8.285131 9.183394 5.565430 6.814449 38 H 10.967233 8.999734 10.797597 6.948148 8.936909 39 H 9.378607 7.280272 9.397937 4.963862 8.061428 40 H 7.076246 6.398984 7.495856 2.707343 5.603925 41 H 3.371094 5.068188 4.058572 3.174318 4.530463 42 H 3.392060 7.764041 4.608190 6.933762 6.070017 43 H 2.137565 7.881439 3.954696 6.553470 4.571055 44 H 2.792002 5.162235 2.694251 3.639104 2.571644 45 H 4.094196 4.606677 3.797309 2.549807 3.052563 46 H 4.261727 7.299518 6.146592 2.623862 3.063630 47 H 4.435730 8.523278 6.748375 3.873246 2.518948 48 H 3.082649 7.767287 5.619031 3.724053 2.482656 36 37 38 39 40 36 H 0.000000 37 H 2.325088 0.000000 38 H 4.727491 2.463477 0.000000 39 H 6.303325 4.963164 4.306347 0.000000 40 H 4.756259 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737236 9.999364 7.254154 5.385805 42 H 11.086353 12.184579 13.838446 11.504219 9.449539 43 H 9.710700 11.110925 13.067733 11.483639 9.191314 44 H 5.971082 7.013215 8.966934 8.252837 6.073550 45 H 4.767255 5.424399 7.242457 6.626195 4.571422 46 H 5.816238 6.863622 8.427887 6.311754 3.970361 47 H 5.433833 7.013315 8.901897 7.516246 5.117654 48 H 6.732679 8.112856 9.909475 8.021038 5.636732 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503273 0.000000 45 H 4.540852 7.162933 6.064426 1.773673 0.000000 46 H 3.524532 6.458484 6.095845 4.759807 4.397127 47 H 4.917693 6.928893 6.018022 4.917785 4.842361 48 H 3.562241 5.191764 4.590865 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372907373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828997850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2950 2745. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000227 -0.000003181 -0.000002064 2 9 -0.000000429 -0.000001518 -0.000000921 3 9 0.000002346 0.000003043 0.000001430 4 8 0.000000652 0.000000862 0.000000337 5 7 -0.000002027 0.000000710 0.000000969 6 7 -0.000002375 0.000001443 0.000001484 7 7 -0.000002859 0.000002388 0.000002241 8 7 0.000000452 -0.000000940 -0.000000707 9 7 -0.000000010 0.000001685 0.000001139 10 6 -0.000002859 0.000002353 0.000002302 11 6 -0.000002538 0.000001281 0.000001537 12 6 -0.000001543 -0.000000366 0.000000161 13 6 0.000000259 -0.000000035 -0.000000088 14 6 0.000000769 -0.000001342 -0.000001044 15 6 0.000002486 -0.000001012 -0.000001287 16 6 0.000000381 -0.000001705 -0.000001213 17 6 -0.000000529 -0.000002877 -0.000001794 18 6 -0.000000003 -0.000001532 -0.000001103 19 6 -0.000000194 0.000001228 0.000000600 20 6 -0.000000050 -0.000000926 -0.000000545 21 6 -0.000000795 -0.000001283 -0.000000649 22 6 -0.000000685 -0.000000806 -0.000000314 23 6 -0.000000021 0.000000442 0.000000368 24 6 0.000000749 0.000000957 0.000000560 25 6 0.000000770 0.000000136 -0.000000016 26 6 0.000000558 0.000000309 0.000000084 27 6 0.000001337 0.000001531 0.000000680 28 6 0.000001615 0.000001911 0.000000920 29 6 0.000001287 0.000001213 0.000000454 30 6 0.000000588 0.000000031 -0.000000118 31 6 0.000000196 -0.000000397 -0.000000287 32 1 -0.000003138 0.000003162 0.000002847 33 1 -0.000002329 0.000000861 0.000001125 34 1 0.000000554 0.000000461 0.000000220 35 1 0.000000374 -0.000002033 -0.000001439 36 1 -0.000000795 -0.000003523 -0.000002112 37 1 -0.000001480 -0.000002254 -0.000001137 38 1 -0.000001464 -0.000001082 -0.000000393 39 1 0.000001337 0.000001861 0.000000885 40 1 0.000001350 0.000000677 0.000000099 41 1 0.000001578 0.000002095 0.000000998 42 1 0.000001555 0.000001547 0.000000645 43 1 0.000000265 -0.000000577 -0.000000450 44 1 -0.000001912 -0.000001061 -0.000000237 45 1 -0.000001773 -0.000000641 -0.000000024 46 1 0.000002876 -0.000000355 -0.000000911 47 1 0.000002897 -0.000001907 -0.000001992 48 1 0.000002803 -0.000000834 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001452 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 0.000000029 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 16 110 DE= 4.55D-12 DEPred=-2.03D-11 R=-2.24D-01 Trust test=-2.24D-01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00272 0.00291 0.00331 0.00430 0.00854 Eigenvalues --- 0.00889 0.01069 0.01450 0.01599 0.01651 Eigenvalues --- 0.01810 0.01910 0.02047 0.02064 0.02125 Eigenvalues --- 0.02140 0.02161 0.02172 0.02179 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02244 0.02283 0.02314 0.02435 Eigenvalues --- 0.02490 0.02585 0.03003 0.03377 0.04524 Eigenvalues --- 0.04820 0.04843 0.05168 0.05530 0.05556 Eigenvalues --- 0.05645 0.06028 0.06315 0.06687 0.06885 Eigenvalues --- 0.07711 0.08445 0.08466 0.09465 0.12567 Eigenvalues --- 0.15117 0.15743 0.15810 0.15919 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16020 Eigenvalues --- 0.16031 0.16065 0.16161 0.16949 0.18496 Eigenvalues --- 0.19454 0.19518 0.20990 0.22055 0.22174 Eigenvalues --- 0.22660 0.22998 0.23427 0.23712 0.23979 Eigenvalues --- 0.24453 0.24682 0.24867 0.25008 0.25046 Eigenvalues --- 0.25102 0.25329 0.25853 0.25951 0.27408 Eigenvalues --- 0.28658 0.29583 0.30261 0.30422 0.30854 Eigenvalues --- 0.31472 0.33318 0.34436 0.34474 0.34547 Eigenvalues --- 0.34672 0.34821 0.35001 0.35011 0.35320 Eigenvalues --- 0.35362 0.35390 0.35428 0.35433 0.35517 Eigenvalues --- 0.35773 0.35934 0.36238 0.36555 0.37086 Eigenvalues --- 0.40493 0.41363 0.42120 0.42308 0.42573 Eigenvalues --- 0.43029 0.43857 0.45385 0.45938 0.46467 Eigenvalues --- 0.46602 0.46925 0.47059 0.47250 0.47428 Eigenvalues --- 0.47877 0.48034 0.49092 0.51057 0.52342 Eigenvalues --- 0.52867 0.53954 0.54444 0.55898 0.59409 Eigenvalues --- 0.64303 0.67575 1.27319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.21596687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72459136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 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1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 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0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 -0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.746114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980032 6.701042 2 9 0 -2.023374 10.794031 2.825019 3 9 0 2.453625 9.489743 0.045721 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085633 11.151009 5.101072 6 7 0 2.099163 10.864258 5.943961 7 7 0 2.720114 12.465425 4.470018 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815261 4.274207 11.918046 10 6 0 3.051930 11.679431 5.526755 11 6 0 1.474362 12.097748 4.227885 12 6 0 -0.145476 10.401978 5.141274 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387693 8.318532 4.368462 15 6 0 -1.373741 7.096060 3.443591 16 6 0 -1.518342 7.871265 5.796140 17 6 0 -2.201464 7.295580 8.058542 18 6 0 -0.887477 7.036879 7.762693 19 6 0 3.017583 4.745701 11.214968 20 6 0 0.113073 6.454864 8.663756 21 6 0 -0.089195 6.422517 10.051706 22 6 0 0.858089 5.860010 10.892431 23 6 0 2.036349 5.324096 10.351618 24 6 0 2.254315 5.359014 8.967171 25 6 0 1.297618 5.920767 8.135311 26 6 0 0.057073 9.646512 2.764079 27 6 0 1.197637 9.329742 2.026557 28 6 0 1.341932 9.809627 0.732617 29 6 0 0.382598 10.608161 0.125779 30 6 0 -0.760671 10.930800 0.851131 31 6 0 -0.902509 10.449404 2.143535 32 1 0 4.019785 11.711740 6.008373 33 1 0 0.825636 12.483186 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951527 4.121468 36 1 0 -2.739458 7.102560 8.976079 37 1 0 -0.985698 6.857042 10.482778 38 1 0 0.698359 5.840177 11.965564 39 1 0 3.167658 4.944094 8.553201 40 1 0 1.457885 5.943490 7.062758 41 1 0 1.969168 8.714694 2.472974 42 1 0 0.530390 10.966640 -0.887197 43 1 0 -1.543316 11.551549 0.427778 44 1 0 -0.972221 11.058493 4.867400 45 1 0 -0.283419 10.075676 6.173363 46 1 0 -0.493031 6.482797 3.647100 47 1 0 -2.268693 6.487759 3.597700 48 1 0 -1.344309 7.409098 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869597 5.494341 2.822012 0.000000 6 N 5.903556 5.169917 6.066645 3.049077 1.349048 7 N 7.600621 5.291527 5.338549 4.400524 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345731 12.620654 13.038711 8.928113 10.060438 10 C 7.186180 5.817390 5.932490 3.982869 2.080086 11 C 6.561681 3.987715 5.025052 3.737047 1.345318 12 C 4.052632 3.007532 5.792423 2.422962 1.441628 13 C 4.016805 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985700 5.900301 2.440975 3.831055 15 C 3.744851 3.805212 5.650130 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297670 9.523104 4.945676 5.866512 18 C 2.542094 6.307700 8.759632 4.032417 5.282371 19 C 8.185282 11.505859 12.148089 7.894878 9.063119 20 C 3.980493 7.581795 9.431818 4.690864 5.974308 21 C 4.701271 8.664651 10.770030 6.003692 6.946051 22 C 6.075833 9.885876 11.548672 6.882481 7.847693 23 C 6.760518 10.151416 11.123770 6.684769 7.900950 24 C 6.290486 9.250085 9.833357 5.536749 7.061143 25 C 4.973159 7.935798 8.917141 4.407167 6.050369 26 C 5.253352 2.376715 3.627328 2.356213 2.963610 27 C 6.423285 3.627202 2.350919 2.645232 3.575220 28 C 7.601751 4.083195 1.345368 4.031753 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053957 30 C 6.922781 2.347202 3.613452 4.795263 4.638893 31 C 5.590269 1.356291 4.072519 3.683150 3.632077 32 H 7.976577 6.891713 6.553118 4.702680 3.121997 33 H 6.739755 3.371360 4.819679 4.225091 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216571 35 H 2.857147 2.263695 6.242583 3.360547 4.109056 36 H 2.451843 7.209388 10.602738 6.007186 6.785053 37 H 4.427605 8.672827 11.300098 6.506792 7.189667 38 H 6.778052 10.747003 12.589001 7.901567 8.687702 39 H 7.115990 9.694361 9.672124 5.731781 7.401203 40 H 4.910689 7.321567 7.925037 3.572326 5.577189 41 H 6.562664 4.515304 2.593638 2.245983 3.690957 42 H 8.884604 4.509107 2.598153 5.988992 6.016781 43 H 7.363402 2.559503 4.513597 5.765325 5.376940 44 H 4.115165 2.312182 6.119314 3.364116 2.073144 45 H 3.468129 3.841209 6.736670 2.722465 2.044615 46 H 4.222891 4.648064 5.540256 2.598877 5.137938 47 H 3.519445 4.381917 6.627877 3.930628 5.937805 48 H 4.645580 3.478847 4.927512 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373323 0.000000 9 N 9.058889 11.125130 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811658 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270818 4.339002 2.937753 9.936379 4.233195 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157888 10.329810 6.703239 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975141 7.989163 2.304894 7.760506 7.295632 18 C 5.184267 7.302432 1.376093 6.856753 6.486264 19 C 8.127961 10.255583 6.472094 1.163149 8.968476 20 C 5.548386 7.778877 2.454813 5.389979 6.765630 21 C 6.433626 8.692766 3.724316 4.831485 7.614262 22 C 7.146336 9.399257 4.867690 3.508778 8.213956 23 C 7.079886 9.276817 5.075494 2.592391 8.043692 24 C 6.282642 8.422733 4.238721 3.510132 7.240188 25 C 5.466497 7.634816 2.858026 4.833092 6.560822 26 C 3.970477 4.236542 4.396730 11.259696 4.553494 27 C 4.302737 4.256871 5.161150 11.412798 4.605521 28 C 5.370638 4.787569 6.516201 12.722895 5.422547 29 C 6.071525 5.271226 7.188680 13.818818 6.119109 30 C 5.841232 5.250455 6.664542 13.701314 6.079296 31 C 4.860594 4.753973 5.332191 12.487253 5.347591 32 H 2.100277 2.150284 6.310791 9.501735 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220333 4.959848 1.883494 8.088090 4.327514 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837863 8.880981 3.348658 7.721340 8.147745 37 H 6.795219 9.018884 4.065621 5.637397 8.007498 38 H 7.966388 10.206106 5.828414 3.488495 9.005245 39 H 6.557298 8.569895 4.881160 3.491465 7.384953 40 H 5.086935 7.131000 2.510436 5.649562 6.148276 41 H 4.084762 4.315100 4.907273 10.598838 4.391767 42 H 7.009726 5.978378 8.265160 14.817331 6.928566 43 H 6.645923 5.945730 7.426262 14.618493 6.865290 44 H 3.260385 3.971235 4.055447 10.893032 4.124816 45 H 2.520155 4.199225 2.741640 9.135514 3.756951 46 H 5.585001 6.840565 2.961153 9.583726 6.565428 47 H 6.613384 7.834642 3.474055 10.542412 7.680087 48 H 6.031490 6.810633 4.159029 11.274095 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158662 4.731517 4.782193 3.914760 4.692836 18 C 6.609503 4.329699 4.227930 3.662465 4.346791 19 C 10.259310 8.881901 8.854027 8.890794 9.230504 20 C 7.305627 5.296643 5.227193 4.916818 5.465516 21 C 8.280691 6.320729 6.463673 6.130271 6.765419 22 C 9.149062 7.396785 7.524679 7.324619 7.873633 23 C 9.148677 7.595586 7.557667 7.515908 7.905024 24 C 8.275245 6.769636 6.534991 6.570471 6.833011 25 C 7.311245 5.579249 5.285944 5.210501 5.525369 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690365 3.804121 4.784724 4.699756 29 C 4.498676 5.047432 4.346545 5.135824 5.140764 30 C 4.214215 4.366171 3.844328 4.425914 4.669254 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591206 7.548028 33 H 1.080685 2.849640 3.519118 4.804051 5.818805 34 H 4.338184 2.656877 1.921419 2.480038 3.058313 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077966 5.685124 5.841083 4.953382 5.698565 37 H 8.522944 6.465617 6.754544 6.299397 7.053924 38 H 9.981535 8.251849 8.484846 8.258924 8.859732 39 H 8.529382 7.239240 6.882670 7.046282 7.166824 40 H 6.775814 5.112825 4.579421 4.582288 4.737603 41 H 3.843124 3.799800 2.721869 3.875350 3.838895 42 H 5.323021 6.092463 5.430840 6.189788 6.112514 43 H 4.883188 5.049012 4.694394 5.099570 5.382868 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185519 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313933 28 C 6.130063 8.517351 7.879108 11.761413 8.698706 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513045 6.827972 6.574228 11.410094 7.713691 32 H 6.742784 7.899975 7.000941 8.754356 7.067404 33 H 5.678765 7.567949 7.152584 11.175941 7.999193 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832882 10.571234 43 H 6.508796 8.762135 8.637902 13.545658 9.826045 44 H 3.364406 5.084677 4.956135 9.801097 6.064946 45 H 2.554752 3.868040 3.482118 8.045063 4.412430 46 H 2.756353 4.800020 4.171415 8.521417 5.053215 47 H 2.703748 4.533895 4.422268 9.434100 5.598107 48 H 3.435149 5.727508 5.398276 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970260 9.002741 8.953858 7.854226 6.653590 27 C 8.631970 9.526703 9.276599 8.065691 6.996283 28 C 10.018285 10.911251 10.636135 9.404694 8.362121 29 C 10.782682 11.776750 11.628586 10.451176 9.325316 30 C 10.267720 11.364902 11.380585 10.295875 9.077238 31 C 8.911591 10.035209 10.113273 9.079626 7.826269 32 H 7.823563 8.251854 7.974948 7.226929 6.743102 33 H 9.005260 9.959602 10.014576 9.120689 8.074664 34 H 5.036439 5.925838 5.772512 4.664965 3.476278 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577511 7.315496 6.349729 42 H 11.861389 12.843080 12.665591 11.468477 10.366056 43 H 11.001883 12.151927 12.250624 11.211188 9.959050 44 H 7.010637 8.165492 8.485956 7.726753 6.498280 45 H 5.331495 6.429968 6.739188 6.040891 4.859237 46 H 6.417608 7.396500 7.258851 6.092122 4.864806 47 H 6.812389 7.961402 8.093386 7.110757 5.799134 48 H 7.819728 8.912245 8.891412 7.766875 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430773 6.214703 7.003708 7.075293 33 H 3.018904 3.481520 3.849923 3.845893 3.420912 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060575 4.100382 36 H 7.271948 8.291979 9.588567 10.018198 9.197054 37 H 8.273260 9.076831 10.449940 11.100025 10.460151 38 H 9.978315 10.545625 11.931044 12.767689 12.311532 39 H 8.080990 8.106292 9.389793 10.528991 10.516382 40 H 5.844081 6.074352 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023863 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330380 3.686409 4.788433 5.494093 5.260589 47 H 4.010216 4.749821 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954915 4.911319 0.000000 35 H 2.820580 7.100367 4.726619 3.485011 0.000000 36 H 7.826839 8.702827 8.494194 5.181382 5.218364 37 H 9.080470 8.285122 9.183368 5.565419 6.814444 38 H 10.967224 8.999736 10.797583 6.948139 8.936906 39 H 9.378619 7.280337 9.397979 4.963875 8.061432 40 H 7.076261 6.399045 7.495899 2.707364 5.603929 41 H 3.371094 5.068172 4.058591 3.174318 4.530463 42 H 3.392060 7.764016 4.608196 6.933762 6.070017 43 H 2.137565 7.881421 3.954690 6.553470 4.571055 44 H 2.792005 5.162236 2.694246 3.639104 2.571643 45 H 4.094198 4.606679 3.797307 2.549806 3.052569 46 H 4.261730 7.299518 6.146603 2.623857 3.063630 47 H 4.435728 8.523279 6.748377 3.873245 2.518947 48 H 3.082649 7.767277 5.619035 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737223 9.999353 7.254168 5.385824 42 H 11.086354 12.184566 13.838436 11.504232 9.449554 43 H 9.710701 11.110912 13.067723 11.483651 9.191327 44 H 5.971078 7.013190 8.966916 8.252854 6.073571 45 H 4.767260 5.424376 7.242440 6.626213 4.571447 46 H 5.816233 6.863619 8.427883 6.311741 3.970346 47 H 5.433835 7.013325 8.901904 7.516235 5.117639 48 H 6.732679 8.112855 9.909473 8.021029 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524536 6.458489 6.095849 4.759806 4.397127 47 H 4.917694 6.928892 6.018020 4.917783 4.842365 48 H 3.562237 5.191764 4.590867 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370803352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826893763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2208 1089. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1476. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003234 -0.000002058 2 9 -0.000000487 -0.000001530 -0.000000859 3 9 0.000002302 0.000003062 0.000001475 4 8 0.000000676 0.000000792 0.000000482 5 7 -0.000002189 0.000000587 0.000001088 6 7 -0.000002401 0.000001505 0.000001482 7 7 -0.000002799 0.000002249 0.000002334 8 7 0.000000465 -0.000000975 -0.000000833 9 7 -0.000000027 0.000001689 0.000001121 10 6 -0.000002836 0.000002499 0.000002210 11 6 -0.000002428 0.000001357 0.000001460 12 6 -0.000001399 -0.000000324 0.000000142 13 6 0.000000139 -0.000000129 -0.000000100 14 6 0.000000822 -0.000001211 -0.000001077 15 6 0.000002450 -0.000001135 -0.000001324 16 6 0.000000394 -0.000001757 -0.000001233 17 6 -0.000000467 -0.000002813 -0.000001728 18 6 -0.000000055 -0.000001574 -0.000001040 19 6 0.000000007 0.000001116 0.000000797 20 6 -0.000000045 -0.000000892 -0.000000571 21 6 -0.000000866 -0.000001363 -0.000000694 22 6 -0.000000897 -0.000000678 -0.000000251 23 6 0.000000028 0.000000416 0.000000320 24 6 0.000000760 0.000000934 0.000000415 25 6 0.000000720 0.000000299 -0.000000039 26 6 0.000000570 0.000000366 0.000000061 27 6 0.000001276 0.000001513 0.000000697 28 6 0.000001696 0.000001906 0.000000819 29 6 0.000001250 0.000001205 0.000000503 30 6 0.000000554 0.000000020 -0.000000118 31 6 0.000000294 -0.000000381 -0.000000326 32 1 -0.000003181 0.000003139 0.000002852 33 1 -0.000002377 0.000000892 0.000001099 34 1 0.000000604 0.000000523 0.000000142 35 1 0.000000412 -0.000002002 -0.000001419 36 1 -0.000000805 -0.000003477 -0.000002114 37 1 -0.000001463 -0.000002258 -0.000001150 38 1 -0.000001438 -0.000001086 -0.000000354 39 1 0.000001364 0.000001840 0.000000885 40 1 0.000001340 0.000000649 0.000000101 41 1 0.000001594 0.000002095 0.000001005 42 1 0.000001572 0.000001550 0.000000635 43 1 0.000000276 -0.000000579 -0.000000445 44 1 -0.000001897 -0.000001025 -0.000000244 45 1 -0.000001823 -0.000000719 -0.000000036 46 1 0.000002868 -0.000000341 -0.000000933 47 1 0.000002896 -0.000001900 -0.000001967 48 1 0.000002791 -0.000000820 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001451 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 0.000000023 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 16 111 DE= -3.37D-11 DEPred=-4.75D-12 R= 7.09D+00 Trust test= 7.09D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00263 0.00304 0.00335 0.00443 0.00855 Eigenvalues --- 0.00893 0.01071 0.01448 0.01601 0.01651 Eigenvalues --- 0.01809 0.01910 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02228 Eigenvalues --- 0.02243 0.02244 0.02283 0.02315 0.02435 Eigenvalues --- 0.02490 0.02587 0.03003 0.03378 0.04523 Eigenvalues --- 0.04825 0.04844 0.05170 0.05531 0.05554 Eigenvalues --- 0.05645 0.06028 0.06330 0.06676 0.06885 Eigenvalues --- 0.07676 0.08444 0.08471 0.09453 0.12547 Eigenvalues --- 0.15021 0.15734 0.15798 0.15914 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16031 0.16062 0.16159 0.16897 0.18485 Eigenvalues --- 0.19449 0.19518 0.21019 0.22055 0.22182 Eigenvalues --- 0.22677 0.23001 0.23428 0.23711 0.23959 Eigenvalues --- 0.24448 0.24685 0.24871 0.25006 0.25046 Eigenvalues --- 0.25100 0.25353 0.25849 0.25965 0.27379 Eigenvalues --- 0.28633 0.29569 0.30265 0.30425 0.30861 Eigenvalues --- 0.31430 0.33318 0.34436 0.34473 0.34548 Eigenvalues --- 0.34671 0.34823 0.35002 0.35011 0.35319 Eigenvalues --- 0.35362 0.35389 0.35426 0.35432 0.35515 Eigenvalues --- 0.35773 0.35936 0.36251 0.36554 0.37093 Eigenvalues --- 0.40463 0.41361 0.42125 0.42314 0.42587 Eigenvalues --- 0.43019 0.43887 0.45385 0.45934 0.46447 Eigenvalues --- 0.46579 0.46922 0.47054 0.47248 0.47425 Eigenvalues --- 0.47874 0.48034 0.49112 0.51055 0.52298 Eigenvalues --- 0.52861 0.53952 0.54445 0.55904 0.59394 Eigenvalues --- 0.64412 0.67588 1.27353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.25126597D-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= 2.63429908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 -0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 -0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 -0.00000 0.00000 0.00000 0.00000 -1.56358 D15 2.57987 0.00000 0.00000 0.00000 0.00000 2.57987 D16 0.53033 -0.00000 0.00000 0.00000 0.00000 0.53033 D17 1.46812 0.00000 0.00000 0.00000 0.00000 1.46812 D18 -0.67161 0.00000 0.00000 0.00000 0.00000 -0.67161 D19 -2.72115 0.00000 0.00000 0.00000 0.00000 -2.72115 D20 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 0.00000 0.00000 0.00000 0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.674649D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980033 6.701042 2 9 0 -2.023375 10.794028 2.825018 3 9 0 2.453626 9.489746 0.045721 4 8 0 1.048727 8.394752 4.496551 5 7 0 1.085632 11.151007 5.101074 6 7 0 2.099160 10.864256 5.943965 7 7 0 2.720115 12.465423 4.470024 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815262 4.274208 11.918045 10 6 0 3.051928 11.679428 5.526761 11 6 0 1.474364 12.097746 4.227888 12 6 0 -0.145477 10.401977 5.141273 13 6 0 -0.085828 9.166865 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373741 7.096059 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201464 7.295583 8.058542 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017584 4.745703 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089193 6.422522 10.051705 22 6 0 0.858091 5.860015 10.892431 23 6 0 2.036350 5.324097 10.351617 24 6 0 2.254314 5.359011 8.967169 25 6 0 1.297616 5.920764 8.135309 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732617 29 6 0 0.382598 10.608163 0.125779 30 6 0 -0.760672 10.930800 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019783 11.711736 6.008381 33 1 0 0.825639 12.483186 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951525 4.121467 36 1 0 -2.739457 7.102564 8.976080 37 1 0 -0.985694 6.857050 10.482777 38 1 0 0.698364 5.840185 11.965564 39 1 0 3.167655 4.944089 8.553199 40 1 0 1.457882 5.943485 7.062756 41 1 0 1.969169 8.714695 2.472974 42 1 0 0.530390 10.966642 -0.887197 43 1 0 -1.543317 11.551549 0.427778 44 1 0 -0.972222 11.058493 4.867397 45 1 0 -0.283423 10.075676 6.173362 46 1 0 -0.493031 6.482796 3.647099 47 1 0 -2.268693 6.487757 3.597699 48 1 0 -1.344308 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869598 5.494341 2.822011 0.000000 6 N 5.903551 5.169919 6.066646 3.049076 1.349048 7 N 7.600618 5.291531 5.338550 4.400522 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341733 9 N 9.345731 12.620653 13.038710 8.928112 10.060435 10 C 7.186176 5.817392 5.932492 3.982868 2.080086 11 C 6.561679 3.987719 5.025051 3.737046 1.345318 12 C 4.052630 3.007531 5.792423 2.422962 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744852 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523105 4.945675 5.866508 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505858 12.148089 7.894877 9.063115 20 C 3.980492 7.581794 9.431818 4.690863 5.974305 21 C 4.701271 8.664649 10.770028 6.003690 6.946045 22 C 6.075833 9.885873 11.548671 6.882479 7.847687 23 C 6.760518 10.151414 11.123769 6.684768 7.900946 24 C 6.290486 9.250084 9.833358 5.536749 7.061142 25 C 4.973159 7.935797 8.917142 4.407167 6.050369 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575220 28 C 7.601751 4.083195 1.345368 4.031754 4.576942 29 C 7.845740 3.620655 2.355084 4.944346 5.053958 30 C 6.922780 2.347202 3.613452 4.795263 4.638895 31 C 5.590268 1.356291 4.072519 3.683150 3.632078 32 H 7.976572 6.891716 6.553121 4.702678 3.121997 33 H 6.739754 3.371365 4.819677 4.225090 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007185 6.785048 37 H 4.427605 8.672823 11.300095 6.506789 7.189659 38 H 6.778053 10.747000 12.588999 7.901565 8.687694 39 H 7.115989 9.694362 9.672126 5.731782 7.401204 40 H 4.910689 7.321567 7.925040 3.572329 5.577191 41 H 6.562664 4.515304 2.593638 2.245983 3.690956 42 H 8.884603 4.509108 2.598153 5.988993 6.016782 43 H 7.363401 2.559503 4.513597 5.765325 5.376942 44 H 4.115165 2.312180 6.119311 3.364116 2.073144 45 H 3.468125 3.841207 6.736671 2.722466 2.044615 46 H 4.222892 4.648064 5.540259 2.598878 5.137939 47 H 3.519447 4.381916 6.627879 3.930628 5.937805 48 H 4.645581 3.478846 4.927513 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373321 0.000000 9 N 9.058884 11.125123 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811650 0.000000 11 C 2.203812 1.321254 5.611512 11.217222 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270818 4.339003 2.937753 9.936378 4.233195 14 C 4.595767 5.837904 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157887 10.329810 6.703239 16 C 4.697464 6.389788 1.303871 8.880534 5.955002 17 C 5.975134 7.989158 2.304894 7.760506 7.295625 18 C 5.184262 7.302428 1.376093 6.856753 6.486258 19 C 8.127956 10.255576 6.472094 1.163149 8.968468 20 C 5.548380 7.778872 2.454813 5.389979 6.765623 21 C 6.433617 8.692757 3.724316 4.831485 7.614251 22 C 7.146327 9.399248 4.867690 3.508779 8.213946 23 C 7.079880 9.276810 5.075494 2.592391 8.043685 24 C 6.282639 8.422729 4.238721 3.510132 7.240184 25 C 5.466495 7.634813 2.858026 4.833092 6.560818 26 C 3.970478 4.236544 4.396729 11.259696 4.553496 27 C 4.302738 4.256872 5.161151 11.412797 4.605523 28 C 5.370640 4.787571 6.516201 12.722894 5.422550 29 C 6.071528 5.271229 7.188680 13.818817 6.119112 30 C 5.841235 5.250460 6.664541 13.701313 6.079299 31 C 4.860596 4.753977 5.332190 12.487252 5.347594 32 H 2.100277 2.150284 6.310786 9.501726 1.081547 33 H 3.231305 2.149673 6.098002 12.163902 3.146042 34 H 3.220331 4.959846 1.883494 8.088089 4.327511 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837855 8.880975 3.348658 7.721341 8.147737 37 H 6.795207 9.018873 4.065621 5.637397 8.007485 38 H 7.966378 10.206095 5.828414 3.488495 9.005232 39 H 6.557299 8.569894 4.881160 3.491465 7.384952 40 H 5.086936 7.131001 2.510436 5.649563 6.148277 41 H 4.084763 4.315100 4.907273 10.598838 4.391768 42 H 7.009728 5.978382 8.265160 14.817331 6.928569 43 H 6.645926 5.945735 7.426261 14.618492 6.865294 44 H 3.260385 3.971235 4.055449 10.893033 4.124816 45 H 2.520156 4.199225 2.741641 9.135515 3.756951 46 H 5.585001 6.840565 2.961153 9.583726 6.565428 47 H 6.613383 7.834643 3.474055 10.542413 7.680087 48 H 6.031490 6.810635 4.159029 11.274095 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259306 8.881901 8.854026 8.890794 9.230504 20 C 7.305623 5.296642 5.227193 4.916818 5.465516 21 C 8.280684 6.320726 6.463670 6.130271 6.765419 22 C 9.149055 7.396782 7.524677 7.324619 7.873634 23 C 9.148673 7.595586 7.557666 7.515908 7.905024 24 C 8.275244 6.769637 6.534991 6.570471 6.833011 25 C 7.311244 5.579251 5.285945 5.210501 5.525368 26 C 3.187476 2.502561 1.520227 2.534744 3.002295 27 C 3.547433 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656877 1.921419 2.480038 3.058314 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077961 5.685121 5.841081 4.953382 5.698567 37 H 8.522935 6.465612 6.754541 6.299397 7.053925 38 H 9.981527 8.251846 8.484844 8.258923 8.859733 39 H 8.529383 7.239242 6.882671 7.046282 7.166823 40 H 6.775816 5.112828 4.579423 4.582289 4.737602 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092462 5.430839 6.189788 6.112515 43 H 4.883192 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707901 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517351 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934000 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410093 7.713690 32 H 6.742781 7.899967 7.000934 8.754346 7.067396 33 H 5.678766 7.567947 7.152583 11.175937 7.999190 34 H 2.422469 4.141951 3.118419 7.024998 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364407 5.084677 4.956136 9.801098 6.064947 45 H 2.554751 3.868036 3.482116 8.045064 4.412430 46 H 2.756353 4.800020 4.171415 8.521417 5.053215 47 H 2.703749 4.533898 4.422269 9.434101 5.598108 48 H 3.435149 5.727509 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854226 6.653590 27 C 8.631968 9.526701 9.276598 8.065691 6.996284 28 C 10.018284 10.911249 10.636135 9.404694 8.362121 29 C 10.782680 11.776748 11.628586 10.451176 9.325317 30 C 10.267717 11.364900 11.380584 10.295875 9.077238 31 C 8.911589 10.035207 10.113272 9.079626 7.826269 32 H 7.823550 8.251841 7.974938 7.226924 6.743098 33 H 9.005255 9.959596 10.014572 9.120688 8.074663 34 H 5.036437 5.925836 5.772511 4.664965 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959406 8.577511 7.315497 6.349730 42 H 11.861387 12.843078 12.665590 11.468477 10.366057 43 H 11.001881 12.151925 12.250623 11.211188 9.959050 44 H 7.010636 8.165491 8.485957 7.726756 6.498282 45 H 5.331492 6.429966 6.739189 6.040894 4.859240 46 H 6.417608 7.396501 7.258851 6.092121 4.864805 47 H 6.812391 7.961404 8.093387 7.110757 5.799134 48 H 7.819728 8.912245 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075297 33 H 3.018905 3.481519 3.849923 3.845894 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273257 9.076829 10.449937 11.100022 10.460147 38 H 9.978312 10.545623 11.931041 12.767686 12.311530 39 H 8.080992 8.106293 9.389794 10.528992 10.516383 40 H 5.844083 6.074354 7.418300 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954912 4.911318 0.000000 35 H 2.820580 7.100367 4.726621 3.485012 0.000000 36 H 7.826837 8.702817 8.494192 5.181381 5.218364 37 H 9.080467 8.285107 9.183362 5.565416 6.814443 38 H 10.967221 8.999721 10.797576 6.948137 8.936906 39 H 9.378620 7.280335 9.397980 4.963875 8.061433 40 H 7.076262 6.399045 7.495901 2.707367 5.603930 41 H 3.371094 5.068173 4.058589 3.174318 4.530464 42 H 3.392060 7.764021 4.608197 6.933762 6.070017 43 H 2.137565 7.881426 3.954694 6.553470 4.571054 44 H 2.792002 5.162236 2.694245 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549808 3.052567 46 H 4.261731 7.299518 6.146605 2.623858 3.063630 47 H 4.435728 8.523278 6.748379 3.873246 2.518947 48 H 3.082649 7.767278 5.619037 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463478 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737220 9.999351 7.254170 5.385826 42 H 11.086353 12.184563 13.838433 11.504234 9.449556 43 H 9.710700 11.110908 13.067721 11.483652 9.191328 44 H 5.971078 7.013187 8.966915 8.252857 6.073575 45 H 4.767255 5.424371 7.242437 6.626217 4.571452 46 H 5.816234 6.863620 8.427884 6.311740 3.970344 47 H 5.433838 7.013328 8.901907 7.516234 5.117637 48 H 6.732681 8.112856 9.909473 8.021027 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917783 4.842364 48 H 3.562238 5.191765 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372081848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828172249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2799 402. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000003232 -0.000002057 2 9 -0.000000461 -0.000001514 -0.000000916 3 9 0.000002327 0.000003048 0.000001451 4 8 0.000000673 0.000000841 0.000000371 5 7 -0.000002156 0.000000628 0.000001182 6 7 -0.000002402 0.000001435 0.000001438 7 7 -0.000002757 0.000002271 0.000002387 8 7 0.000000456 -0.000000974 -0.000000803 9 7 -0.000000024 0.000001688 0.000001128 10 6 -0.000002881 0.000002536 0.000002181 11 6 -0.000002478 0.000001266 0.000001401 12 6 -0.000001431 -0.000000278 0.000000145 13 6 0.000000158 -0.000000113 -0.000000103 14 6 0.000000845 -0.000001286 -0.000001057 15 6 0.000002451 -0.000001087 -0.000001324 16 6 0.000000369 -0.000001712 -0.000001208 17 6 -0.000000462 -0.000002817 -0.000001772 18 6 -0.000000082 -0.000001571 -0.000001002 19 6 -0.000000093 0.000001173 0.000000701 20 6 -0.000000027 -0.000000901 -0.000000560 21 6 -0.000000825 -0.000001381 -0.000000665 22 6 -0.000000818 -0.000000717 -0.000000297 23 6 0.000000007 0.000000425 0.000000333 24 6 0.000000747 0.000000941 0.000000495 25 6 0.000000758 0.000000270 -0.000000007 26 6 0.000000599 0.000000334 0.000000076 27 6 0.000001292 0.000001498 0.000000711 28 6 0.000001664 0.000001910 0.000000850 29 6 0.000001271 0.000001211 0.000000474 30 6 0.000000551 0.000000033 -0.000000098 31 6 0.000000228 -0.000000377 -0.000000325 32 1 -0.000003175 0.000003138 0.000002855 33 1 -0.000002377 0.000000895 0.000001102 34 1 0.000000561 0.000000501 0.000000171 35 1 0.000000417 -0.000002005 -0.000001421 36 1 -0.000000802 -0.000003491 -0.000002124 37 1 -0.000001470 -0.000002263 -0.000001143 38 1 -0.000001443 -0.000001086 -0.000000377 39 1 0.000001349 0.000001850 0.000000885 40 1 0.000001347 0.000000651 0.000000094 41 1 0.000001588 0.000002093 0.000001001 42 1 0.000001567 0.000001548 0.000000635 43 1 0.000000276 -0.000000577 -0.000000451 44 1 -0.000001898 -0.000001043 -0.000000205 45 1 -0.000001790 -0.000000693 -0.000000032 46 1 0.000002880 -0.000000339 -0.000000925 47 1 0.000002900 -0.000001901 -0.000001967 48 1 0.000002790 -0.000000823 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003491 RMS 0.000001451 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 0.000000021 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 16 112 Trust test= 0.00D+00 RLast= 9.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00266 0.00304 0.00336 0.00435 0.00856 Eigenvalues --- 0.00892 0.01075 0.01446 0.01602 0.01650 Eigenvalues --- 0.01810 0.01910 0.02047 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02228 Eigenvalues --- 0.02243 0.02244 0.02283 0.02315 0.02435 Eigenvalues --- 0.02490 0.02588 0.03005 0.03378 0.04523 Eigenvalues --- 0.04818 0.04839 0.05170 0.05531 0.05554 Eigenvalues --- 0.05645 0.06028 0.06308 0.06664 0.06884 Eigenvalues --- 0.07697 0.08445 0.08480 0.09454 0.12551 Eigenvalues --- 0.15057 0.15721 0.15802 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16031 0.16059 0.16160 0.16914 0.18492 Eigenvalues --- 0.19455 0.19519 0.20994 0.22055 0.22172 Eigenvalues --- 0.22667 0.23002 0.23427 0.23712 0.23967 Eigenvalues --- 0.24449 0.24685 0.24869 0.25007 0.25046 Eigenvalues --- 0.25103 0.25356 0.25849 0.25956 0.27388 Eigenvalues --- 0.28633 0.29561 0.30269 0.30420 0.30854 Eigenvalues --- 0.31489 0.33319 0.34436 0.34473 0.34546 Eigenvalues --- 0.34670 0.34812 0.35007 0.35010 0.35318 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35514 Eigenvalues --- 0.35774 0.35937 0.36259 0.36554 0.37098 Eigenvalues --- 0.40355 0.41351 0.42123 0.42315 0.42591 Eigenvalues --- 0.43021 0.43882 0.45385 0.45941 0.46443 Eigenvalues --- 0.46603 0.46916 0.47047 0.47249 0.47428 Eigenvalues --- 0.47873 0.48041 0.49101 0.51031 0.52268 Eigenvalues --- 0.52872 0.53948 0.54455 0.55908 0.59365 Eigenvalues --- 0.64442 0.67628 1.27357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.77324461D-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= 2.65905671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.157038D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980031 6.701041 2 9 0 -2.023374 10.794031 2.825019 3 9 0 2.453624 9.489742 0.045719 4 8 0 1.048727 8.394752 4.496550 5 7 0 1.085634 11.151006 5.101073 6 7 0 2.099162 10.864255 5.943963 7 7 0 2.720117 12.465422 4.470022 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815262 4.274211 11.918047 10 6 0 3.051930 11.679427 5.526759 11 6 0 1.474365 12.097746 4.227888 12 6 0 -0.145476 10.401978 5.141274 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318532 4.368461 15 6 0 -1.373741 7.096060 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201465 7.295580 8.058542 18 6 0 -0.887477 7.036879 7.762692 19 6 0 3.017584 4.745705 11.214969 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089196 6.422517 10.051705 22 6 0 0.858089 5.860011 10.892431 23 6 0 2.036350 5.324099 10.351618 24 6 0 2.254316 5.359017 8.967171 25 6 0 1.297619 5.920769 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809627 0.732616 29 6 0 0.382597 10.608162 0.125779 30 6 0 -0.760672 10.930801 0.851131 31 6 0 -0.902509 10.449404 2.143535 32 1 0 4.019785 11.711734 6.008378 33 1 0 0.825639 12.483186 3.454278 34 1 0 0.860966 7.951813 5.348072 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739459 7.102560 8.976078 37 1 0 -0.985699 6.857041 10.482777 38 1 0 0.698359 5.840178 11.965564 39 1 0 3.167660 4.944099 8.553201 40 1 0 1.457886 5.943493 7.062758 41 1 0 1.969167 8.714693 2.472972 42 1 0 0.530388 10.966641 -0.887198 43 1 0 -1.543317 11.551551 0.427778 44 1 0 -0.972221 11.058493 4.867400 45 1 0 -0.283421 10.075675 6.173362 46 1 0 -0.493032 6.482797 3.647099 47 1 0 -2.268694 6.487759 3.597699 48 1 0 -1.344309 7.409098 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869598 5.494343 2.822011 0.000000 6 N 5.903554 5.169918 6.066647 3.049076 1.349048 7 N 7.600621 5.291530 5.338552 4.400522 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620653 13.038711 8.928112 10.060433 10 C 7.186179 5.817391 5.932494 3.982868 2.080086 11 C 6.561682 3.987718 5.025053 3.737045 1.345318 12 C 4.052632 3.007532 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900301 2.440975 3.831055 15 C 3.744851 3.805213 5.650130 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297669 9.523105 4.945676 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185282 11.505858 12.148089 7.894878 9.063114 20 C 3.980493 7.581795 9.431819 4.690864 5.974305 21 C 4.701271 8.664651 10.770030 6.003693 6.946049 22 C 6.075833 9.885875 11.548672 6.882481 7.847690 23 C 6.760518 10.151415 11.123770 6.684769 7.900945 24 C 6.290486 9.250083 9.833357 5.536748 7.061138 25 C 4.973159 7.935797 8.917141 4.407166 6.050364 26 C 5.253352 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601751 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053959 30 C 6.922781 2.347202 3.613452 4.795263 4.638895 31 C 5.590269 1.356291 4.072519 3.683150 3.632078 32 H 7.976575 6.891715 6.553122 4.702678 3.121996 33 H 6.739757 3.371363 4.819679 4.225090 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263695 6.242583 3.360546 4.109056 36 H 2.451843 7.209388 10.602738 6.007186 6.785051 37 H 4.427605 8.672826 11.300099 6.506793 7.189666 38 H 6.778052 10.747002 12.589002 7.901568 8.687699 39 H 7.115990 9.694360 9.672123 5.731780 7.401197 40 H 4.910689 7.321566 7.925037 3.572325 5.577183 41 H 6.562664 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016783 43 H 7.363402 2.559503 4.513597 5.765325 5.376942 44 H 4.115167 2.312182 6.119313 3.364116 2.073144 45 H 3.468129 3.841208 6.736671 2.722465 2.044615 46 H 4.222891 4.648065 5.540256 2.598877 5.137938 47 H 3.519445 4.381917 6.627877 3.930628 5.937805 48 H 4.645580 3.478847 4.927511 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373321 0.000000 9 N 9.058882 11.125122 7.617773 0.000000 10 C 1.321489 1.358153 5.688576 9.811649 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341834 9.957993 3.464662 13 C 3.270818 4.339002 2.937753 9.936378 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701948 6.829589 3.157888 10.329812 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955003 17 C 5.975138 7.989161 2.304894 7.760506 7.295629 18 C 5.184264 7.302429 1.376093 6.856753 6.486260 19 C 8.127955 10.255575 6.472094 1.163149 8.968467 20 C 5.548381 7.778873 2.454813 5.389979 6.765624 21 C 6.433622 8.692762 3.724316 4.831485 7.614257 22 C 7.146331 9.399252 4.867690 3.508778 8.213950 23 C 7.079880 9.276810 5.075494 2.592391 8.043685 24 C 6.282635 8.422725 4.238721 3.510132 7.240179 25 C 5.466491 7.634809 2.858026 4.833092 6.560814 26 C 3.970478 4.236543 4.396730 11.259696 4.553495 27 C 4.302739 4.256872 5.161150 11.412798 4.605524 28 C 5.370640 4.787572 6.516201 12.722895 5.422550 29 C 6.071528 5.271230 7.188680 13.818817 6.119112 30 C 5.841234 5.250459 6.664542 13.701313 6.079299 31 C 4.860595 4.753976 5.332191 12.487252 5.347593 32 H 2.100277 2.150284 6.310787 9.501725 1.081547 33 H 3.231305 2.149673 6.098001 12.163901 3.146042 34 H 3.220331 4.959846 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837860 8.880979 3.348658 7.721341 8.147742 37 H 6.795216 9.018881 4.065622 5.637397 8.007495 38 H 7.966384 10.206101 5.828414 3.488495 9.005239 39 H 6.557290 8.569886 4.881160 3.491465 7.384943 40 H 5.086928 7.130993 2.510436 5.649563 6.148268 41 H 4.084763 4.315101 4.907273 10.598839 4.391769 42 H 7.009729 5.978383 8.265160 14.817331 6.928570 43 H 6.645925 5.945735 7.426261 14.618492 6.865293 44 H 3.260385 3.971235 4.055447 10.893030 4.124816 45 H 2.520155 4.199225 2.741639 9.135513 3.756951 46 H 5.585001 6.840565 2.961153 9.583728 6.565428 47 H 6.613383 7.834643 3.474056 10.542415 7.680086 48 H 6.031489 6.810634 4.159030 11.274096 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158662 4.731516 4.782193 3.914760 4.692836 18 C 6.609502 4.329698 4.227930 3.662465 4.346791 19 C 10.259305 8.881899 8.854026 8.890794 9.230505 20 C 7.305624 5.296642 5.227193 4.916819 5.465516 21 C 8.280688 6.320728 6.463672 6.130272 6.765419 22 C 9.149058 7.396783 7.524678 7.324619 7.873634 23 C 9.148672 7.595584 7.557666 7.515908 7.905025 24 C 8.275240 6.769633 6.534990 6.570471 6.833013 25 C 7.311240 5.579247 5.285943 5.210501 5.525370 26 C 3.187476 2.502562 1.520227 2.534744 3.002294 27 C 3.547434 3.557402 2.528983 3.631941 3.689079 28 C 4.179707 4.690365 3.804121 4.784724 4.699755 29 C 4.498679 5.047432 4.346545 5.135824 5.140764 30 C 4.214218 4.366171 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338182 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077965 5.685123 5.841082 4.953382 5.698566 37 H 8.522942 6.465617 6.754544 6.299398 7.053925 38 H 9.981532 8.251848 8.484846 8.258924 8.859733 39 H 8.529376 7.239237 6.882669 7.046282 7.166825 40 H 6.775809 5.112822 4.579420 4.582288 4.737605 41 H 3.843124 3.799800 2.721869 3.875349 3.838894 42 H 5.323024 6.092464 5.430840 6.189787 6.112514 43 H 4.883192 5.049012 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216409 6.519829 10.428448 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976598 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646729 9.046244 31 C 4.513045 6.827972 6.574228 11.410093 7.713690 32 H 6.742782 7.899971 7.000936 8.754345 7.067397 33 H 5.678766 7.567949 7.152584 11.175936 7.999191 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631282 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545657 9.826044 44 H 3.364407 5.084678 4.956136 9.801095 6.064946 45 H 2.554751 3.868039 3.482116 8.045061 4.412429 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533896 4.422268 9.434102 5.598108 48 H 3.435149 5.727508 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953857 7.854225 6.653589 27 C 8.631970 9.526703 9.276599 8.065690 6.996283 28 C 10.018286 10.911251 10.636135 9.404693 8.362120 29 C 10.782682 11.776749 11.628586 10.451175 9.325316 30 C 10.267719 11.364902 11.380584 10.295874 9.077238 31 C 8.911591 10.035209 10.113272 9.079625 7.826268 32 H 7.823557 8.251846 7.974938 7.226918 6.743093 33 H 9.005258 9.959599 10.014572 9.120684 8.074660 34 H 5.036439 5.925839 5.772511 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278578 5.289405 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315496 6.349729 42 H 11.861389 12.843080 12.665591 11.468476 10.366056 43 H 11.001883 12.151927 12.250623 11.211187 9.959049 44 H 7.010637 8.165491 8.485955 7.726752 6.498278 45 H 5.331494 6.429967 6.739187 6.040889 4.859235 46 H 6.417609 7.396501 7.258852 6.092124 4.864807 47 H 6.812390 7.961404 8.093388 7.110760 5.799136 48 H 7.819729 8.912245 8.891413 7.766876 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430775 6.214707 7.003712 7.075297 33 H 3.018905 3.481520 3.849924 3.845895 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100382 36 H 7.271948 8.291979 9.588567 10.018198 9.197053 37 H 8.273260 9.076832 10.449940 11.100025 10.460150 38 H 9.978315 10.545625 11.931044 12.767689 12.311532 39 H 8.080989 8.106291 9.389792 10.528990 10.516381 40 H 5.844080 6.074351 7.418297 8.428349 8.269192 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466089 5.684564 6.107405 5.411576 46 H 3.330381 3.686409 4.788433 5.494093 5.260590 47 H 4.010216 4.749821 5.681559 6.005106 5.436762 48 H 2.665498 3.207389 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954912 4.911317 0.000000 35 H 2.820580 7.100366 4.726621 3.485011 0.000000 36 H 7.826838 8.702822 8.494194 5.181382 5.218364 37 H 9.080470 8.285117 9.183368 5.565419 6.814444 38 H 10.967224 8.999728 10.797580 6.948140 8.936906 39 H 9.378618 7.280325 9.397974 4.963873 8.061432 40 H 7.076260 6.399035 7.495895 2.707363 5.603929 41 H 3.371094 5.068174 4.058590 3.174318 4.530463 42 H 3.392060 7.764021 4.608198 6.933762 6.070016 43 H 2.137565 7.881425 3.954693 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639104 2.571644 45 H 4.094197 4.606679 3.797307 2.549806 3.052568 46 H 4.261731 7.299517 6.146604 2.623858 3.063630 47 H 4.435728 8.523278 6.748378 3.873245 2.518947 48 H 3.082649 7.767277 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189049 8.737223 9.999354 7.254168 5.385823 42 H 11.086354 12.184566 13.838436 11.504232 9.449553 43 H 9.710701 11.110911 13.067723 11.483650 9.191327 44 H 5.971079 7.013191 8.966916 8.252852 6.073569 45 H 4.767259 5.424376 7.242439 6.626211 4.571444 46 H 5.816233 6.863620 8.427884 6.311743 3.970347 47 H 5.433835 7.013326 8.901905 7.516238 5.117642 48 H 6.732679 8.112856 9.909473 8.021030 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503276 0.000000 45 H 4.540849 7.162933 6.064428 1.773673 0.000000 46 H 3.524537 6.458490 6.095850 4.759806 4.397126 47 H 4.917694 6.928892 6.018019 4.917784 4.842364 48 H 3.562236 5.191764 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371305608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827396051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000002 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2586 2494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000003239 -0.000002054 2 9 -0.000000448 -0.000001545 -0.000000894 3 9 0.000002339 0.000003071 0.000001459 4 8 0.000000678 0.000000827 0.000000407 5 7 -0.000002104 0.000000608 0.000001086 6 7 -0.000002421 0.000001541 0.000001537 7 7 -0.000002835 0.000002287 0.000002368 8 7 0.000000471 -0.000000983 -0.000000873 9 7 0.000000004 0.000001664 0.000001141 10 6 -0.000002835 0.000002430 0.000002178 11 6 -0.000002455 0.000001342 0.000001419 12 6 -0.000001442 -0.000000366 0.000000105 13 6 0.000000173 -0.000000106 -0.000000116 14 6 0.000000816 -0.000001299 -0.000001059 15 6 0.000002456 -0.000001077 -0.000001302 16 6 0.000000345 -0.000001722 -0.000001236 17 6 -0.000000501 -0.000002749 -0.000001767 18 6 -0.000000117 -0.000001583 -0.000001001 19 6 -0.000000276 0.000001281 0.000000549 20 6 -0.000000016 -0.000000903 -0.000000545 21 6 -0.000000805 -0.000001347 -0.000000596 22 6 -0.000000632 -0.000000766 -0.000000348 23 6 0.000000034 0.000000407 0.000000386 24 6 0.000000719 0.000000892 0.000000654 25 6 0.000000812 0.000000197 -0.000000021 26 6 0.000000540 0.000000349 0.000000095 27 6 0.000001314 0.000001513 0.000000697 28 6 0.000001659 0.000001905 0.000000858 29 6 0.000001257 0.000001220 0.000000474 30 6 0.000000567 0.000000011 -0.000000114 31 6 0.000000227 -0.000000375 -0.000000302 32 1 -0.000003157 0.000003148 0.000002865 33 1 -0.000002364 0.000000881 0.000001112 34 1 0.000000595 0.000000490 0.000000198 35 1 0.000000400 -0.000001995 -0.000001424 36 1 -0.000000784 -0.000003483 -0.000002111 37 1 -0.000001474 -0.000002225 -0.000001151 38 1 -0.000001446 -0.000001051 -0.000000406 39 1 0.000001307 0.000001838 0.000000872 40 1 0.000001321 0.000000639 0.000000071 41 1 0.000001596 0.000002100 0.000001004 42 1 0.000001567 0.000001551 0.000000643 43 1 0.000000275 -0.000000583 -0.000000451 44 1 -0.000001911 -0.000001020 -0.000000250 45 1 -0.000001814 -0.000000699 -0.000000031 46 1 0.000002871 -0.000000342 -0.000000930 47 1 0.000002897 -0.000001909 -0.000001973 48 1 0.000002790 -0.000000825 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000063 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 16 113 Trust test= 0.00D+00 RLast= 8.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00261 0.00319 0.00355 0.00529 0.00850 Eigenvalues --- 0.00886 0.01064 0.01456 0.01607 0.01651 Eigenvalues --- 0.01810 0.01909 0.02045 0.02064 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02246 0.02283 0.02320 0.02434 Eigenvalues --- 0.02490 0.02596 0.03004 0.03377 0.04514 Eigenvalues --- 0.04829 0.04873 0.05170 0.05531 0.05543 Eigenvalues --- 0.05645 0.06021 0.06336 0.06649 0.06862 Eigenvalues --- 0.07543 0.08430 0.08459 0.09436 0.12540 Eigenvalues --- 0.14974 0.15669 0.15798 0.15918 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16031 0.16051 0.16158 0.16897 0.18451 Eigenvalues --- 0.19446 0.19472 0.21145 0.22055 0.22168 Eigenvalues --- 0.22736 0.23002 0.23427 0.23712 0.23957 Eigenvalues --- 0.24454 0.24686 0.24844 0.25009 0.25044 Eigenvalues --- 0.25096 0.25364 0.25845 0.25959 0.27266 Eigenvalues --- 0.28577 0.29510 0.30278 0.30412 0.30825 Eigenvalues --- 0.31338 0.33315 0.34416 0.34472 0.34543 Eigenvalues --- 0.34658 0.34774 0.34996 0.35007 0.35316 Eigenvalues --- 0.35361 0.35388 0.35427 0.35432 0.35511 Eigenvalues --- 0.35769 0.35937 0.36258 0.36514 0.37091 Eigenvalues --- 0.40137 0.41307 0.42109 0.42298 0.42583 Eigenvalues --- 0.42983 0.43820 0.45385 0.45943 0.46411 Eigenvalues --- 0.46564 0.46893 0.47035 0.47248 0.47426 Eigenvalues --- 0.47867 0.48037 0.49027 0.51008 0.52172 Eigenvalues --- 0.52866 0.53950 0.54452 0.55901 0.59327 Eigenvalues --- 0.64411 0.67535 1.27286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.36589395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61287195D-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 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 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2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 -0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-1.06235 D48 -0.03652 -0.00000 0.00000 -0.00001 -0.00001 -0.03653 D49 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D50 2.03873 0.00000 0.00000 -0.00000 -0.00000 2.03872 D51 -1.06274 0.00000 0.00000 -0.00000 -0.00000 -1.06274 D52 -2.14295 -0.00000 0.00000 -0.00001 -0.00001 -2.14296 D53 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03876 D54 1.00471 -0.00000 0.00000 0.00000 0.00000 1.00471 D55 3.10175 -0.00000 0.00000 0.00000 0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 0.00000 0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 0.00000 0.00000 -1.11471 D58 0.98233 0.00000 0.00000 0.00000 0.00000 0.98234 D59 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.09075 -0.00000 0.00000 0.00000 0.00000 3.09075 D61 -1.09539 -0.00000 0.00000 0.00000 0.00000 -1.09539 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99996 D63 2.33838 -0.00000 0.00000 -0.00002 -0.00002 2.33837 D64 -0.80419 -0.00000 0.00000 -0.00001 -0.00001 -0.80420 D65 -1.81057 -0.00000 0.00000 -0.00002 -0.00002 -1.81059 D66 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.167076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980045 6.701045 2 9 0 -2.023382 10.794013 2.825009 3 9 0 2.453643 9.489765 0.045733 4 8 0 1.048729 8.394755 4.496554 5 7 0 1.085621 11.151011 5.101076 6 7 0 2.099148 10.864263 5.943968 7 7 0 2.720096 12.465440 4.470036 8 7 0 -0.528353 7.361658 6.474598 9 7 0 3.815258 4.274187 11.918035 10 6 0 3.051912 11.679443 5.526770 11 6 0 1.474348 12.097757 4.227896 12 6 0 -0.145486 10.401977 5.141272 13 6 0 -0.085828 9.166864 4.199560 14 6 0 -1.387691 8.318524 4.368458 15 6 0 -1.373730 7.096051 3.443590 16 6 0 -1.518341 7.871261 5.796137 17 6 0 -2.201457 7.295597 8.058547 18 6 0 -0.887473 7.036884 7.762692 19 6 0 3.017581 4.745686 11.214959 20 6 0 0.113076 6.454865 8.663753 21 6 0 -0.089169 6.422562 10.051708 22 6 0 0.858114 5.860050 10.892431 23 6 0 2.036349 5.324087 10.351611 24 6 0 2.254291 5.358961 8.967159 25 6 0 1.297596 5.920720 8.135301 26 6 0 0.057075 9.646511 2.764078 27 6 0 1.197646 9.329751 2.026562 28 6 0 1.341944 9.809638 0.732624 29 6 0 0.382606 10.608165 0.125781 30 6 0 -0.760671 10.930793 0.851128 31 6 0 -0.902510 10.449395 2.143531 32 1 0 4.019765 11.711755 6.008392 33 1 0 0.825622 12.483195 3.454285 34 1 0 0.860967 7.951815 5.348075 35 1 0 -2.244082 8.951515 4.121460 36 1 0 -2.739447 7.102585 8.976087 37 1 0 -0.985651 6.857126 10.482783 38 1 0 0.698404 5.840251 11.965568 39 1 0 3.167615 4.944003 8.553184 40 1 0 1.457844 5.943411 7.062744 41 1 0 1.969180 8.714709 2.472983 42 1 0 0.530399 10.966646 -0.887194 43 1 0 -1.543318 11.551536 0.427771 44 1 0 -0.972231 11.058489 4.867390 45 1 0 -0.283436 10.075677 6.173360 46 1 0 -0.493020 6.482791 3.647103 47 1 0 -2.268681 6.487747 3.597695 48 1 0 -1.344295 7.409087 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733286 5.428553 0.000000 4 O 4.625044 4.241269 4.794021 0.000000 5 N 5.410544 3.869602 5.494334 2.822012 0.000000 6 N 5.903533 5.169921 6.066637 3.049074 1.349047 7 N 7.600601 5.291537 5.338548 4.400528 2.190307 8 N 2.553942 5.228352 7.399422 2.732605 4.341735 9 N 9.345729 12.620656 13.038704 8.928110 10.060445 10 C 7.186158 5.817397 5.932485 3.982871 2.080086 11 C 6.561662 3.987725 5.025050 3.737051 1.345318 12 C 4.052614 3.007533 5.792419 2.422962 1.441628 13 C 4.016798 2.879430 4.879289 1.404128 2.474239 14 C 2.853413 2.985696 5.900305 2.440976 3.831055 15 C 3.744862 3.805209 5.650140 2.943412 5.023780 16 C 1.736077 4.198231 7.173797 2.924518 4.245054 17 C 1.715362 6.297661 9.523104 4.945670 5.866492 18 C 2.542094 6.307695 8.759631 4.032412 5.282361 19 C 8.185280 11.505860 12.148083 7.894875 9.063124 20 C 3.980492 7.581793 9.431816 4.690860 5.974303 21 C 4.701272 8.664637 10.770012 6.003673 6.946015 22 C 6.075834 9.885864 11.548654 6.882464 7.847664 23 C 6.760517 10.151416 11.123765 6.684766 7.900953 24 C 6.290484 9.250096 9.833368 5.536762 7.061178 25 C 4.973156 7.935809 8.917154 4.407183 6.050404 26 C 5.253347 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601751 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053955 30 C 6.922776 2.347202 3.613452 4.795263 4.638895 31 C 5.590262 1.356292 4.072519 3.683150 3.632079 32 H 7.976554 6.891720 6.553112 4.702680 3.121996 33 H 6.739738 3.371372 4.819679 4.225097 2.134065 34 H 4.087418 4.771103 5.746019 0.978028 3.216572 35 H 2.857146 2.263690 6.242587 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007179 6.785029 37 H 4.427608 8.672800 11.300068 6.506761 7.189602 38 H 6.778055 10.746985 12.588974 7.901543 8.687655 39 H 7.115986 9.694382 9.672147 5.731807 7.401263 40 H 4.910683 7.321589 7.925067 3.572366 5.577256 41 H 6.562664 4.515304 2.593638 2.245983 3.690950 42 H 8.884602 4.509108 2.598153 5.988993 6.016779 43 H 7.363396 2.559503 4.513597 5.765325 5.376943 44 H 4.115151 2.312182 6.119304 3.364116 2.073144 45 H 3.468105 3.841207 6.736669 2.722469 2.044616 46 H 4.222901 4.648062 5.540269 2.598878 5.137939 47 H 3.519463 4.381911 6.627888 3.930628 5.937805 48 H 4.645591 3.478844 4.927522 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373326 0.000000 9 N 9.058897 11.125138 7.617771 0.000000 10 C 1.321489 1.358153 5.688580 9.811666 0.000000 11 C 2.203812 1.321254 5.611516 11.217235 2.085850 12 C 2.428252 3.594440 3.341838 9.958003 3.464662 13 C 3.270817 4.339006 2.937753 9.936378 4.233196 14 C 4.595766 5.837906 2.467768 10.021151 5.687490 15 C 5.701947 6.829594 3.157882 10.329799 6.703241 16 C 4.697461 6.389787 1.303871 8.880532 5.955000 17 C 5.975117 7.989141 2.304894 7.760505 7.295607 18 C 5.184254 7.302422 1.376093 6.856752 6.486252 19 C 8.127967 10.255588 6.472092 1.163149 8.968481 20 C 5.548379 7.778871 2.454813 5.389978 6.765622 21 C 6.433581 8.692722 3.724312 4.831484 7.614214 22 C 7.146300 9.399219 4.867687 3.508778 8.213916 23 C 7.079888 9.276819 5.075493 2.592391 8.043694 24 C 6.282683 8.422775 4.238722 3.510131 7.240232 25 C 5.466538 7.634857 2.858028 4.833091 6.560865 26 C 3.970476 4.236547 4.396730 11.259695 4.553496 27 C 4.302732 4.256872 5.161151 11.412793 4.605519 28 C 5.370633 4.787571 6.516201 12.722890 5.422545 29 C 6.071523 5.271231 7.188680 13.818814 6.119110 30 C 5.841233 5.250464 6.664541 13.701313 6.079300 31 C 4.860595 4.753981 5.332190 12.487252 5.347596 32 H 2.100277 2.150284 6.310790 9.501743 1.081547 33 H 3.231305 2.149674 6.098006 12.163914 3.146042 34 H 3.220332 4.959852 1.883493 8.088087 4.327515 35 H 5.083678 6.091981 3.317925 10.926096 6.120787 36 H 6.837834 8.880953 3.348658 7.721338 8.147715 37 H 6.795143 9.018807 4.065615 5.637398 8.007416 38 H 7.966332 10.206046 5.828410 3.488495 9.005181 39 H 6.557370 8.569970 4.881163 3.491463 7.385033 40 H 5.087014 7.131078 2.510442 5.649563 6.148360 41 H 4.084753 4.315099 4.907274 10.598832 4.391761 42 H 7.009724 5.978383 8.265160 14.817328 6.928567 43 H 6.645926 5.945740 7.426261 14.618493 6.865296 44 H 3.260386 3.971232 4.055454 10.893044 4.124815 45 H 2.520158 4.199225 2.741647 9.135528 3.756953 46 H 5.585000 6.840572 2.961145 9.583710 6.565431 47 H 6.613382 7.834647 3.474051 10.542401 7.680088 48 H 6.031487 6.810640 4.159024 11.274082 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742745 2.545799 1.563028 0.000000 15 C 5.808938 3.914059 2.553126 1.532976 0.000000 16 C 5.410992 2.952643 2.505941 1.501793 2.481198 17 C 7.158643 4.731502 4.782186 3.914761 4.692844 18 C 6.609495 4.329693 4.227926 3.662464 4.346791 19 C 10.259316 8.881908 8.854026 8.890791 9.230494 20 C 7.305623 5.296642 5.227191 4.916817 5.465512 21 C 8.280653 6.320704 6.463655 6.130266 6.765420 22 C 9.149031 7.396766 7.524664 7.324614 7.873631 23 C 9.148680 7.595591 7.557665 7.515905 7.905015 24 C 8.275283 6.769664 6.535004 6.570472 6.832997 25 C 7.311282 5.579279 5.285959 5.210503 5.525355 26 C 3.187481 2.502560 1.520227 2.534745 3.002297 27 C 3.547435 3.557399 2.528983 3.631945 3.689087 28 C 4.179706 4.690361 3.804121 4.784727 4.699764 29 C 4.498681 5.047429 4.346545 5.135826 5.140770 30 C 4.214223 4.366169 3.844328 4.425914 4.669256 31 C 3.565267 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157930 6.591205 7.548029 33 H 1.080685 2.849639 3.519123 4.804056 5.818814 34 H 4.338188 2.656880 1.921419 2.480038 3.058312 35 H 4.872052 2.747355 2.170376 1.093202 2.158649 36 H 8.077942 5.685106 5.841075 4.953383 5.698575 37 H 8.522876 6.465569 6.754514 6.299388 7.053930 38 H 9.981485 8.251818 8.484824 8.258917 8.859734 39 H 8.529447 7.239285 6.882694 7.046285 7.166804 40 H 6.775885 5.112879 4.579454 4.582293 4.737581 41 H 3.843123 3.799796 2.721869 3.875354 3.838904 42 H 5.323025 6.092460 5.430840 6.189790 6.112520 43 H 4.883197 5.049011 4.694394 5.099569 5.382869 44 H 2.734004 1.090655 2.193160 2.815839 4.229577 45 H 3.311109 1.091196 2.181943 2.750389 4.185518 46 H 5.977935 4.208722 2.770426 2.165803 1.092317 47 H 6.773451 4.712938 3.507814 2.173008 1.093032 48 H 5.769034 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610850 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226830 0.000000 21 C 4.717112 3.032597 2.500855 3.717117 1.402984 22 C 5.971995 4.410519 3.771907 2.451352 2.424024 23 C 6.314765 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942654 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717976 1.402734 26 C 3.850562 6.217649 5.717382 10.207843 6.707899 27 C 4.869648 7.216406 6.519827 10.428444 7.313930 28 C 6.130065 8.517349 7.879107 11.761408 8.698703 29 C 6.577019 8.976595 8.525817 12.817239 9.498395 30 C 5.864121 8.199842 7.933998 12.646728 9.046241 31 C 4.513043 6.827966 6.574225 11.410093 7.713688 32 H 6.742779 7.899949 7.000927 8.754360 7.067394 33 H 5.678765 7.567933 7.152578 11.175947 7.999190 34 H 2.422469 4.141947 3.118416 7.024996 3.714017 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824612 2.747246 2.727792 4.584771 2.162841 38 H 6.863005 5.078586 4.648774 2.672090 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765445 4.026228 2.680694 4.594367 2.152491 41 H 4.890558 7.113833 6.241521 9.657869 6.846726 42 H 7.644976 10.048180 9.605931 13.832878 10.571231 43 H 6.508795 8.762129 8.637898 13.545657 9.826042 44 H 3.364406 5.084667 4.956134 9.801108 6.064950 45 H 2.554748 3.868020 3.482112 8.045075 4.412432 46 H 2.756352 4.800026 4.171413 8.521402 5.053208 47 H 2.703751 4.533910 4.422271 9.434090 5.598106 48 H 3.435150 5.727515 5.398276 10.192244 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970243 9.002726 8.953856 7.854238 6.653603 27 C 8.631952 9.526686 9.276595 8.065702 6.996297 28 C 10.018268 10.911234 10.636131 9.404705 8.362134 29 C 10.782665 11.776734 11.628583 10.451187 9.325328 30 C 10.267704 11.364888 11.380583 10.295886 9.077250 31 C 8.911575 10.035196 10.113272 9.079637 7.826281 32 H 7.823510 8.251808 7.974948 7.226976 6.743147 33 H 9.005226 9.959575 10.014579 9.120723 8.074698 34 H 5.036421 5.925823 5.772508 4.664977 3.476294 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939960 4.261305 5.278575 5.289398 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145392 1.084699 41 H 8.180942 8.959389 8.577506 7.315508 6.349744 42 H 11.861372 12.843064 12.665587 11.468488 10.366068 43 H 11.001868 12.151914 12.250623 11.211199 9.959061 44 H 7.010619 8.165480 8.485965 7.726783 6.498309 45 H 5.331470 6.429952 6.739199 6.040926 4.859274 46 H 6.417607 7.396496 7.258838 6.092102 4.864787 47 H 6.812400 7.961409 8.093378 7.110737 5.799114 48 H 7.819727 8.912241 8.891402 7.766861 6.490507 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430771 6.214701 7.003710 7.075298 33 H 3.018912 3.481523 3.849927 3.845899 3.420922 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760585 4.046869 5.008010 5.060576 4.100381 36 H 7.271943 8.291976 9.588565 10.018195 9.197049 37 H 8.273231 9.076801 10.449910 11.099995 10.460122 38 H 9.978292 10.545600 11.931019 12.767665 12.311510 39 H 8.081013 8.106316 9.389816 10.529013 10.516404 40 H 5.844111 6.074383 7.418327 8.428376 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734424 3.970794 4.900135 4.951891 4.023857 45 H 3.453018 4.466088 5.684562 6.107402 5.411574 46 H 3.330385 3.686419 4.788444 5.494100 5.260593 47 H 4.010219 4.749829 5.681568 6.005111 5.436763 48 H 2.665500 3.207397 3.968322 4.286401 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973358 4.161867 0.000000 34 H 4.429093 4.954914 4.911324 0.000000 35 H 2.820579 7.100367 4.726623 3.485012 0.000000 36 H 7.826833 8.702794 8.494174 5.181375 5.218365 37 H 9.080442 8.285034 9.183308 5.565390 6.814435 38 H 10.967203 8.999663 10.797538 6.948117 8.936901 39 H 9.378641 7.280425 9.398038 4.963897 8.061438 40 H 7.076286 6.399132 7.495963 2.707404 5.603935 41 H 3.371094 5.068165 4.058592 3.174318 4.530466 42 H 3.392060 7.764018 4.608202 6.933763 6.070018 43 H 2.137565 7.881428 3.954700 6.553471 4.571053 44 H 2.792000 5.162235 2.694240 3.639107 2.571644 45 H 4.094196 4.606681 3.797304 2.549813 3.052566 46 H 4.261732 7.299519 6.146613 2.623855 3.063630 47 H 4.435727 8.523279 6.748384 3.873244 2.518946 48 H 3.082649 7.767278 5.619044 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325120 0.000000 38 H 4.727505 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189046 8.737193 9.999327 7.254193 5.385858 42 H 11.086351 12.184537 13.838412 11.504254 9.449580 43 H 9.710696 11.110884 13.067703 11.483672 9.191350 44 H 5.971066 7.013150 8.966892 8.252899 6.073621 45 H 4.767237 5.424325 7.242411 6.626265 4.571508 46 H 5.816241 6.863624 8.427882 6.311715 3.970316 47 H 5.433852 7.013347 8.901917 7.516204 5.117603 48 H 6.732688 8.112858 9.909471 8.021010 5.636702 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458518 5.948241 4.503271 0.000000 45 H 4.540848 7.162931 6.064425 1.773673 0.000000 46 H 3.524549 6.458498 6.095852 4.759806 4.397127 47 H 4.917704 6.928898 6.018018 4.917783 4.842364 48 H 3.562245 5.191771 4.590868 4.422783 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661598 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373395489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829485819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3606 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2582 477. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000402 -0.000003127 -0.000002083 2 9 -0.000000479 -0.000001488 -0.000000908 3 9 0.000002368 0.000003016 0.000001426 4 8 0.000000724 0.000000921 0.000000389 5 7 -0.000002041 0.000001412 0.000000759 6 7 -0.000002184 0.000001225 0.000001792 7 7 -0.000003306 0.000002450 0.000001980 8 7 0.000000300 -0.000000996 -0.000000621 9 7 0.000000014 0.000001674 0.000001168 10 6 -0.000002815 0.000002215 0.000002507 11 6 -0.000002494 0.000001059 0.000001282 12 6 -0.000001533 -0.000000447 0.000000077 13 6 -0.000000024 -0.000000137 -0.000000178 14 6 0.000000894 -0.000001267 -0.000001064 15 6 0.000002443 -0.000001047 -0.000001312 16 6 0.000000533 -0.000001761 -0.000001230 17 6 -0.000000225 -0.000002903 -0.000001840 18 6 0.000000141 -0.000001639 -0.000000920 19 6 0.000000128 0.000001040 0.000000889 20 6 -0.000000111 -0.000000826 -0.000000754 21 6 -0.000000852 -0.000001400 -0.000000880 22 6 -0.000000975 -0.000000671 -0.000000189 23 6 -0.000000064 0.000000470 0.000000246 24 6 0.000000748 0.000000987 0.000000284 25 6 0.000000593 0.000000391 0.000000060 26 6 0.000000703 0.000000243 0.000000060 27 6 0.000001317 0.000001513 0.000000631 28 6 0.000001421 0.000002014 0.000000975 29 6 0.000001430 0.000001117 0.000000477 30 6 0.000000606 0.000000039 -0.000000137 31 6 0.000000201 -0.000000366 -0.000000320 32 1 -0.000003082 0.000003155 0.000002878 33 1 -0.000002176 0.000000828 0.000001347 34 1 0.000000523 0.000000453 0.000000173 35 1 0.000000420 -0.000002001 -0.000001414 36 1 -0.000000861 -0.000003475 -0.000002101 37 1 -0.000001486 -0.000002290 -0.000001104 38 1 -0.000001442 -0.000001103 -0.000000334 39 1 0.000001390 0.000001849 0.000000896 40 1 0.000001375 0.000000644 0.000000153 41 1 0.000001565 0.000002096 0.000000985 42 1 0.000001540 0.000001545 0.000000668 43 1 0.000000257 -0.000000568 -0.000000445 44 1 -0.000001921 -0.000001039 -0.000000147 45 1 -0.000001743 -0.000000725 -0.000000003 46 1 0.000002887 -0.000000347 -0.000000924 47 1 0.000002908 -0.000001905 -0.000001967 48 1 0.000002789 -0.000000827 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001456 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 0.000000074 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 16 114 DE= 3.09D-11 DEPred=-2.17D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00264 0.00308 0.00341 0.00448 0.00857 Eigenvalues --- 0.00890 0.01094 0.01463 0.01619 0.01655 Eigenvalues --- 0.01811 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02161 0.02173 0.02179 0.02195 Eigenvalues --- 0.02197 0.02204 0.02217 0.02225 0.02229 Eigenvalues --- 0.02243 0.02244 0.02284 0.02324 0.02433 Eigenvalues --- 0.02491 0.02592 0.03005 0.03380 0.04535 Eigenvalues --- 0.04831 0.04867 0.05171 0.05533 0.05556 Eigenvalues --- 0.05644 0.06026 0.06314 0.06674 0.06888 Eigenvalues --- 0.07693 0.08444 0.08494 0.09440 0.12551 Eigenvalues --- 0.15011 0.15694 0.15805 0.15918 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16021 Eigenvalues --- 0.16032 0.16049 0.16161 0.16897 0.18479 Eigenvalues --- 0.19453 0.19610 0.20977 0.22054 0.22175 Eigenvalues --- 0.22628 0.23004 0.23434 0.23720 0.23955 Eigenvalues --- 0.24447 0.24679 0.24866 0.25007 0.25044 Eigenvalues --- 0.25113 0.25337 0.25849 0.25926 0.27555 Eigenvalues --- 0.28551 0.29533 0.30278 0.30426 0.30882 Eigenvalues --- 0.31391 0.33316 0.34431 0.34474 0.34552 Eigenvalues --- 0.34680 0.34847 0.34992 0.35003 0.35321 Eigenvalues --- 0.35363 0.35390 0.35427 0.35434 0.35514 Eigenvalues --- 0.35783 0.35936 0.36223 0.36545 0.37085 Eigenvalues --- 0.40522 0.41360 0.42129 0.42305 0.42652 Eigenvalues --- 0.43062 0.43909 0.45386 0.45933 0.46462 Eigenvalues --- 0.46567 0.46923 0.47105 0.47248 0.47446 Eigenvalues --- 0.47881 0.48059 0.49112 0.51019 0.52335 Eigenvalues --- 0.52883 0.53950 0.54465 0.55900 0.59451 Eigenvalues --- 0.64346 0.67497 1.27266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.29610169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63907562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08938 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 -0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00001 0.00001 0.09635 D14 -1.56357 0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 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-0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.045478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701044 2 9 0 -2.023374 10.794030 2.825019 3 9 0 2.453624 9.489741 0.045719 4 8 0 1.048729 8.394755 4.496552 5 7 0 1.085634 11.151010 5.101070 6 7 0 2.099162 10.864264 5.943962 7 7 0 2.720113 12.465426 4.470015 8 7 0 -0.528352 7.361664 6.474602 9 7 0 3.815258 4.274200 11.918046 10 6 0 3.051928 11.679436 5.526755 11 6 0 1.474363 12.097746 4.227880 12 6 0 -0.145475 10.401979 5.141275 13 6 0 -0.085827 9.166867 4.199561 14 6 0 -1.387692 8.318532 4.368462 15 6 0 -1.373739 7.096060 3.443592 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036881 7.762694 19 6 0 3.017581 4.745697 11.214968 20 6 0 0.113073 6.454864 8.663756 21 6 0 -0.089198 6.422511 10.051706 22 6 0 0.858086 5.860003 10.892431 23 6 0 2.036348 5.324093 10.351618 24 6 0 2.254316 5.359016 8.967172 25 6 0 1.297620 5.920771 8.135312 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329741 2.026556 28 6 0 1.341931 9.809625 0.732616 29 6 0 0.382597 10.608159 0.125778 30 6 0 -0.760673 10.930799 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019783 11.711748 6.008375 33 1 0 0.825637 12.483181 3.454269 34 1 0 0.860967 7.951815 5.348073 35 1 0 -2.244080 8.951527 4.121468 36 1 0 -2.739457 7.102569 8.976082 37 1 0 -0.985702 6.857034 10.482778 38 1 0 0.698354 5.840166 11.965564 39 1 0 3.167660 4.944099 8.553202 40 1 0 1.457889 5.943497 7.062759 41 1 0 1.969168 8.714693 2.472973 42 1 0 0.530387 10.966638 -0.887199 43 1 0 -1.543317 11.551548 0.427777 44 1 0 -0.972222 11.058493 4.867403 45 1 0 -0.283416 10.075677 6.173363 46 1 0 -0.493029 6.482798 3.647101 47 1 0 -2.268690 6.487758 3.597702 48 1 0 -1.344308 7.409098 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869596 5.494341 2.822011 0.000000 6 N 5.903552 5.169917 6.066649 3.049079 1.349048 7 N 7.600618 5.291526 5.338549 4.400522 2.190307 8 N 2.553942 5.228354 7.399421 2.732607 4.341737 9 N 9.345731 12.620656 13.038714 8.928115 10.060444 10 C 7.186177 5.817389 5.932495 3.982871 2.080086 11 C 6.561678 3.987714 5.025049 3.737044 1.345318 12 C 4.052628 3.007532 5.792424 2.422961 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744854 3.805213 5.650128 2.943413 5.023780 16 C 1.736077 4.198235 7.173793 2.924520 4.245059 17 C 1.715362 6.297668 9.523104 4.945675 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282372 19 C 8.185282 11.505860 12.148092 7.894880 9.063124 20 C 3.980492 7.581795 9.431819 4.690865 5.974311 21 C 4.701270 8.664653 10.770033 6.003695 6.946058 22 C 6.075833 9.885878 11.548675 6.882484 7.847700 23 C 6.760518 10.151417 11.123772 6.684771 7.900954 24 C 6.290487 9.250084 9.833358 5.536749 7.061144 25 C 4.973159 7.935797 8.917141 4.407166 6.050369 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350918 2.645232 3.575221 28 C 7.601749 4.083195 1.345368 4.031754 4.576942 29 C 7.845738 3.620655 2.355084 4.944346 5.053957 30 C 6.922779 2.347202 3.613452 4.795263 4.638893 31 C 5.590266 1.356292 4.072519 3.683150 3.632077 32 H 7.976574 6.891713 6.553124 4.702682 3.121996 33 H 6.739751 3.371358 4.819672 4.225086 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216572 35 H 2.857146 2.263694 6.242582 3.360546 4.109056 36 H 2.451842 7.209385 10.602738 6.007186 6.785050 37 H 4.427604 8.672830 11.300102 6.506796 7.189676 38 H 6.778052 10.747006 12.589005 7.901571 8.687710 39 H 7.115990 9.694360 9.672123 5.731780 7.401202 40 H 4.910690 7.321564 7.925035 3.572323 5.577184 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016781 43 H 7.363399 2.559503 4.513597 5.765325 5.376940 44 H 4.115159 2.312184 6.119316 3.364116 2.073145 45 H 3.468126 3.841210 6.736671 2.722463 2.044615 46 H 4.222894 4.648064 5.540254 2.598877 5.137938 47 H 3.519448 4.381917 6.627875 3.930628 5.937805 48 H 4.645582 3.478847 4.927510 3.332810 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373326 0.000000 9 N 9.058897 11.125138 7.617773 0.000000 10 C 1.321489 1.358154 5.688583 9.811667 0.000000 11 C 2.203812 1.321254 5.611515 11.217233 2.085850 12 C 2.428252 3.594440 3.341837 9.957998 3.464661 13 C 3.270820 4.339001 2.937754 9.936381 4.233197 14 C 4.595770 5.837902 2.467770 10.021154 5.687490 15 C 5.701951 6.829587 3.157887 10.329809 6.703241 16 C 4.697468 6.389789 1.303871 8.880534 5.955005 17 C 5.975139 7.989161 2.304894 7.760506 7.295630 18 C 5.184269 7.302433 1.376093 6.856753 6.486266 19 C 8.127968 10.255589 6.472094 1.163149 8.968484 20 C 5.548390 7.778880 2.454813 5.389979 6.765634 21 C 6.433633 8.692774 3.724317 4.831484 7.614270 22 C 7.146344 9.399265 4.867690 3.508778 8.213965 23 C 7.079892 9.276822 5.075494 2.592391 8.043699 24 C 6.282644 8.422734 4.238720 3.510132 7.240191 25 C 5.466499 7.634815 2.858025 4.833092 6.560823 26 C 3.970479 4.236540 4.396731 11.259699 4.553495 27 C 4.302741 4.256870 5.161151 11.412801 4.605525 28 C 5.370642 4.787568 6.516201 12.722898 5.422551 29 C 6.071528 5.271225 7.188680 13.818820 6.119111 30 C 5.841234 5.250455 6.664542 13.701316 6.079297 31 C 4.860595 4.753972 5.332192 12.487255 5.347592 32 H 2.100277 2.150284 6.310795 9.501746 1.081547 33 H 3.231305 2.149673 6.098002 12.163911 3.146042 34 H 3.220337 4.959848 1.883495 8.088093 4.327517 35 H 5.083680 6.091977 3.317925 10.926097 6.120787 36 H 6.837859 8.880978 3.348658 7.721341 8.147742 37 H 6.795228 9.018894 4.065623 5.637397 8.007508 38 H 7.966398 10.206117 5.828415 3.488495 9.005256 39 H 6.557299 8.569893 4.881158 3.491465 7.384954 40 H 5.086932 7.130995 2.510434 5.649563 6.148274 41 H 4.084767 4.315100 4.907273 10.598842 4.391772 42 H 7.009728 5.978377 8.265160 14.817334 6.928568 43 H 6.645924 5.945729 7.426262 14.618495 6.865291 44 H 3.260384 3.971236 4.055448 10.893034 4.124815 45 H 2.520153 4.199224 2.741642 9.135516 3.756950 46 H 5.585004 6.840563 2.961152 9.583725 6.565430 47 H 6.613386 7.834641 3.474053 10.542409 7.680088 48 H 6.031492 6.810632 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742740 2.545800 1.563027 0.000000 15 C 5.808929 3.914060 2.553125 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158661 4.731514 4.782192 3.914760 4.692837 18 C 6.609504 4.329699 4.227930 3.662466 4.346791 19 C 10.259316 8.881904 8.854029 8.890795 9.230503 20 C 7.305630 5.296644 5.227194 4.916818 5.465515 21 C 8.280698 6.320733 6.463675 6.130272 6.765418 22 C 9.149070 7.396789 7.524681 7.324620 7.873632 23 C 9.148682 7.595589 7.557668 7.515908 7.905023 24 C 8.275246 6.769635 6.534991 6.570471 6.833011 25 C 7.311244 5.579248 5.285943 5.210500 5.525368 26 C 3.187472 2.502563 1.520227 2.534743 3.002294 27 C 3.547430 3.557403 2.528983 3.631940 3.689078 28 C 4.179702 4.690366 3.804121 4.784723 4.699754 29 C 4.498674 5.047433 4.346545 5.135823 5.140763 30 C 4.214213 4.366172 3.844328 4.425913 4.669253 31 C 3.565256 3.092215 2.557169 3.118704 3.627274 32 H 3.130226 4.451598 5.157931 6.591207 7.548031 33 H 1.080685 2.849640 3.519114 4.804048 5.818801 34 H 4.338183 2.656878 1.921418 2.480037 3.058312 35 H 4.872047 2.747356 2.170375 1.093201 2.158649 36 H 8.077963 5.685120 5.841081 4.953382 5.698567 37 H 8.522953 6.465623 6.754548 6.299399 7.053924 38 H 9.981545 8.251855 8.484850 8.258925 8.859731 39 H 8.529380 7.239238 6.882669 7.046281 7.166823 40 H 6.775809 5.112821 4.579418 4.582287 4.737603 41 H 3.843121 3.799800 2.721869 3.875349 3.838893 42 H 5.323019 6.092464 5.430840 6.189787 6.112513 43 H 4.883187 5.049013 4.694394 5.099569 5.382868 44 H 2.734010 1.090654 2.193162 2.815838 4.229578 45 H 3.311111 1.091196 2.181942 2.750391 4.185519 46 H 5.977924 4.208721 2.770425 2.165803 1.092317 47 H 6.773444 4.712939 3.507813 2.173008 1.093032 48 H 5.769024 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207847 6.707902 27 C 4.869646 7.216408 6.519830 10.428451 7.313934 28 C 6.130063 8.517350 7.879109 11.761415 8.698707 29 C 6.577018 8.976597 8.525819 12.817244 9.498398 30 C 5.864122 8.199845 7.934001 12.646732 9.046244 31 C 4.513044 6.827970 6.574228 11.410095 7.713691 32 H 6.742785 7.899973 7.000943 8.754365 7.067408 33 H 5.678764 7.567947 7.152585 11.175945 7.999194 34 H 2.422469 4.141952 3.118421 7.025001 3.714023 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657877 6.846730 42 H 7.644975 10.048181 9.605934 13.832884 10.571234 43 H 6.508796 8.762133 8.637902 13.545660 9.826045 44 H 3.364405 5.084672 4.956134 9.801098 6.064946 45 H 2.554753 3.868038 3.482117 8.045064 4.412431 46 H 2.756353 4.800022 4.171415 8.521416 5.053214 47 H 2.703748 4.533897 4.422267 9.434097 5.598105 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953860 7.854226 6.653589 27 C 8.631973 9.526706 9.276601 8.065691 6.996283 28 C 10.018288 10.911254 10.636138 9.404694 8.362120 29 C 10.782684 11.776752 11.628588 10.451176 9.325315 30 C 10.267722 11.364905 11.380586 10.295875 9.077237 31 C 8.911593 10.035212 10.113275 9.079626 7.826268 32 H 7.823571 8.251863 7.974956 7.226933 6.743104 33 H 9.005266 9.959608 10.014579 9.120688 8.074661 34 H 5.036442 5.925841 5.772514 4.664966 3.476278 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959411 8.577514 7.315497 6.349729 42 H 11.861391 12.843083 12.665593 11.468477 10.366056 43 H 11.001885 12.151930 12.250626 11.211188 9.959049 44 H 7.010639 8.165494 8.485957 7.726752 6.498277 45 H 5.331499 6.429972 6.739190 6.040889 4.859235 46 H 6.417607 7.396499 7.258850 6.092122 4.864806 47 H 6.812387 7.961399 8.093384 7.110756 5.799133 48 H 7.819728 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430778 6.214708 7.003712 7.075296 33 H 3.018898 3.481513 3.849916 3.845886 3.420906 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760583 4.046865 5.008006 5.060573 4.100381 36 H 7.271947 8.291979 9.588566 10.018196 9.197051 37 H 8.273264 9.076835 10.449944 11.100028 10.460154 38 H 9.978318 10.545629 11.931048 12.767693 12.311536 39 H 8.080989 8.106291 9.389792 10.528990 10.516381 40 H 5.844079 6.074350 7.418295 8.428347 8.269191 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734431 3.970803 4.900146 4.951902 4.023866 45 H 3.453019 4.466089 5.684564 6.107405 5.411577 46 H 3.330379 3.686407 4.788432 5.494091 5.260588 47 H 4.010216 4.749820 5.681558 6.005105 5.436762 48 H 2.665498 3.207389 3.968313 4.286394 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429092 4.954918 4.911316 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826837 8.702823 8.494192 5.181382 5.218363 37 H 9.080474 8.285132 9.183377 5.565423 6.814446 38 H 10.967227 8.999747 10.797592 6.948143 8.936908 39 H 9.378618 7.280338 9.397975 4.963873 8.061431 40 H 7.076258 6.399042 7.495893 2.707361 5.603928 41 H 3.371094 5.068178 4.058584 3.174317 4.530462 42 H 3.392060 7.764020 4.608190 6.933762 6.070015 43 H 2.137565 7.881422 3.954686 6.553470 4.571054 44 H 2.792007 5.162235 2.694249 3.639104 2.571643 45 H 4.094199 4.606677 3.797308 2.549806 3.052571 46 H 4.261730 7.299521 6.146598 2.623856 3.063630 47 H 4.435728 8.523281 6.748373 3.873243 2.518947 48 H 3.082649 7.767280 5.619029 3.724047 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737227 9.999357 7.254167 5.385821 42 H 11.086352 12.184570 13.838440 11.504231 9.449552 43 H 9.710699 11.110915 13.067727 11.483650 9.191325 44 H 5.971072 7.013194 8.966920 8.252851 6.073567 45 H 4.767257 5.424382 7.242445 6.626209 4.571442 46 H 5.816236 6.863619 8.427882 6.311740 3.970346 47 H 5.433837 7.013322 8.901901 7.516234 5.117639 48 H 6.732681 8.112855 9.909472 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458527 5.948252 4.503279 0.000000 45 H 4.540848 7.162934 6.064429 1.773672 0.000000 46 H 3.524535 6.458488 6.095849 4.759806 4.397126 47 H 4.917692 6.928891 6.018019 4.917783 4.842366 48 H 3.562236 5.191763 4.590867 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370246266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826336650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000030 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000003321 -0.000002033 2 9 -0.000000330 -0.000001569 -0.000000947 3 9 0.000002431 0.000003034 0.000001372 4 8 0.000000744 0.000000780 0.000000300 5 7 -0.000002405 0.000000626 0.000000967 6 7 -0.000002266 0.000001685 0.000001588 7 7 -0.000002704 0.000002422 0.000002432 8 7 0.000000453 -0.000000868 -0.000000982 9 7 -0.000000190 0.000001824 0.000000963 10 6 -0.000002798 0.000002301 0.000002062 11 6 -0.000002279 0.000001226 0.000001703 12 6 -0.000001581 -0.000000701 -0.000000012 13 6 0.000000237 0.000000122 -0.000000147 14 6 0.000000794 -0.000001427 -0.000000939 15 6 0.000002499 -0.000000983 -0.000001204 16 6 0.000000337 -0.000001643 -0.000001341 17 6 -0.000000662 -0.000002684 -0.000001812 18 6 -0.000000195 -0.000001630 -0.000000883 19 6 0.000000410 0.000000810 0.000001155 20 6 0.000000008 -0.000000938 -0.000000434 21 6 -0.000000838 -0.000001338 -0.000000712 22 6 -0.000000795 -0.000000693 -0.000000306 23 6 -0.000000372 0.000000650 0.000000206 24 6 0.000000772 0.000000934 0.000000324 25 6 0.000000788 0.000000217 -0.000000001 26 6 0.000000440 0.000000354 0.000000155 27 6 0.000001416 0.000001494 0.000000670 28 6 0.000001528 0.000001911 0.000001031 29 6 0.000001290 0.000001248 0.000000372 30 6 0.000000618 0.000000001 -0.000000124 31 6 0.000000061 -0.000000317 -0.000000146 32 1 -0.000003174 0.000003188 0.000002816 33 1 -0.000002445 0.000000934 0.000001031 34 1 0.000000570 0.000000438 0.000000317 35 1 0.000000364 -0.000001968 -0.000001424 36 1 -0.000000713 -0.000003503 -0.000002144 37 1 -0.000001451 -0.000002225 -0.000001137 38 1 -0.000001410 -0.000001070 -0.000000352 39 1 0.000001374 0.000001787 0.000000900 40 1 0.000001332 0.000000631 0.000000034 41 1 0.000001595 0.000002097 0.000000995 42 1 0.000001546 0.000001553 0.000000657 43 1 0.000000268 -0.000000585 -0.000000458 44 1 -0.000001927 -0.000000942 -0.000000344 45 1 -0.000001797 -0.000000709 0.000000011 46 1 0.000002852 -0.000000359 -0.000000947 47 1 0.000002874 -0.000001951 -0.000001992 48 1 0.000002791 -0.000000844 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001454 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 0.000000081 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 16 115 DE= -4.55D-13 DEPred=-2.05D-11 R= 2.22D-02 Trust test= 2.22D-02 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.35546202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 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0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.488052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980041 6.701042 2 9 0 -2.023379 10.794016 2.825014 3 9 0 2.453641 9.489766 0.045731 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085622 11.151010 5.101075 6 7 0 2.099153 10.864261 5.943962 7 7 0 2.720093 12.465442 4.470030 8 7 0 -0.528353 7.361656 6.474597 9 7 0 3.815258 4.274194 11.918040 10 6 0 3.051914 11.679443 5.526761 11 6 0 1.474344 12.097759 4.227896 12 6 0 -0.145483 10.401973 5.141274 13 6 0 -0.085827 9.166862 4.199560 14 6 0 -1.387690 8.318522 4.368457 15 6 0 -1.373730 7.096050 3.443588 16 6 0 -1.518341 7.871258 5.796136 17 6 0 -2.201459 7.295593 8.058544 18 6 0 -0.887474 7.036881 7.762691 19 6 0 3.017580 4.745691 11.214963 20 6 0 0.113074 6.454864 8.663753 21 6 0 -0.089170 6.422564 10.051708 22 6 0 0.858113 5.860054 10.892433 23 6 0 2.036348 5.324089 10.351614 24 6 0 2.254290 5.358959 8.967161 25 6 0 1.297594 5.920717 8.135302 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197645 9.329751 2.026561 28 6 0 1.341943 9.809640 0.732624 29 6 0 0.382606 10.608170 0.125784 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902509 10.449398 2.143534 32 1 0 4.019770 11.711755 6.008379 33 1 0 0.825614 12.483199 3.454290 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244080 8.951514 4.121460 36 1 0 -2.739450 7.102580 8.976085 37 1 0 -0.985652 6.857131 10.482782 38 1 0 0.698403 5.840259 11.965569 39 1 0 3.167613 4.944000 8.553187 40 1 0 1.457842 5.943405 7.062745 41 1 0 1.969179 8.714706 2.472980 42 1 0 0.530399 10.966653 -0.887191 43 1 0 -1.543316 11.551544 0.427777 44 1 0 -0.972231 11.058484 4.867396 45 1 0 -0.283429 10.075671 6.173362 46 1 0 -0.493020 6.482789 3.647102 47 1 0 -2.268681 6.487746 3.597692 48 1 0 -1.344293 7.409087 2.396671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887526 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794022 0.000000 5 N 5.410546 3.869597 5.494334 2.822014 0.000000 6 N 5.903540 5.169917 6.066632 3.049074 1.349048 7 N 7.600603 5.291528 5.338546 4.400532 2.190307 8 N 2.553942 5.228351 7.399423 2.732606 4.341737 9 N 9.345730 12.620653 13.038709 8.928110 10.060444 10 C 7.186164 5.817389 5.932479 3.982873 2.080086 11 C 6.561662 3.987717 5.025052 3.737056 1.345318 12 C 4.052614 3.007532 5.792419 2.422962 1.441628 13 C 4.016798 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985697 5.900305 2.440975 3.831056 15 C 3.744861 3.805211 5.650140 2.943412 5.023781 16 C 1.736077 4.198230 7.173797 2.924519 4.245056 17 C 1.715362 6.297660 9.523105 4.945671 5.866495 18 C 2.542094 6.307693 8.759633 4.032413 5.282363 19 C 8.185281 11.505858 12.148087 7.894876 9.063124 20 C 3.980492 7.581791 9.431818 4.690861 5.974304 21 C 4.701272 8.664633 10.770013 6.003673 6.946013 22 C 6.075834 9.885860 11.548656 6.882464 7.847662 23 C 6.760517 10.151413 11.123768 6.684766 7.900952 24 C 6.290484 9.250095 9.833372 5.536763 7.061179 25 C 4.973156 7.935809 8.917158 4.407185 6.050407 26 C 5.253347 2.376715 3.627328 2.356214 2.963608 27 C 6.423284 3.627202 2.350919 2.645233 3.575216 28 C 7.601750 4.083195 1.345368 4.031755 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922775 2.347202 3.613452 4.795263 4.638890 31 C 5.590261 1.356291 4.072519 3.683151 3.632075 32 H 7.976562 6.891712 6.553103 4.702681 3.121996 33 H 6.739735 3.371362 4.819687 4.225102 2.134065 34 H 4.087419 4.771102 5.746020 0.978028 3.216575 35 H 2.857146 2.263691 6.242585 3.360547 4.109056 36 H 2.451844 7.209378 10.602738 6.007180 6.785031 37 H 4.427607 8.672794 11.300068 6.506760 7.189599 38 H 6.778055 10.746979 12.588975 7.901542 8.687652 39 H 7.115986 9.694382 9.672153 5.731809 7.401266 40 H 4.910683 7.321591 7.925073 3.572369 5.577262 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509108 2.598153 5.988993 6.016775 43 H 7.363395 2.559503 4.513596 5.765325 5.376937 44 H 4.115146 2.312180 6.119308 3.364116 2.073144 45 H 3.468109 3.841208 6.736668 2.722466 2.044616 46 H 4.222900 4.648065 5.540270 2.598877 5.137940 47 H 3.519463 4.381913 6.627887 3.930628 5.937805 48 H 4.645590 3.478848 4.927519 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373329 0.000000 9 N 9.058897 11.125143 7.617772 0.000000 10 C 1.321489 1.358154 5.688584 9.811670 0.000000 11 C 2.203812 1.321254 5.611518 11.217236 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339006 2.937753 9.936378 4.233196 14 C 4.595767 5.837906 2.467768 10.021152 5.687491 15 C 5.701947 6.829593 3.157883 10.329802 6.703240 16 C 4.697465 6.389789 1.303871 8.880533 5.955003 17 C 5.975125 7.989145 2.304894 7.760506 7.295615 18 C 5.184260 7.302426 1.376093 6.856753 6.486258 19 C 8.127968 10.255593 6.472093 1.163149 8.968486 20 C 5.548383 7.778876 2.454813 5.389979 6.765628 21 C 6.433584 8.692724 3.724312 4.831485 7.614219 22 C 7.146302 9.399222 4.867686 3.508779 8.213920 23 C 7.079890 9.276824 5.075493 2.592392 8.043700 24 C 6.282686 8.422782 4.238723 3.510132 7.240239 25 C 5.466543 7.634864 2.858029 4.833092 6.560873 26 C 3.970472 4.236544 4.396730 11.259695 4.553491 27 C 4.302727 4.256871 5.161152 11.412796 4.605515 28 C 5.370627 4.787566 6.516202 12.722893 5.422538 29 C 6.071516 5.271222 7.188680 13.818816 6.119101 30 C 5.841226 5.250453 6.664541 13.701312 6.079290 31 C 4.860590 4.753973 5.332190 12.487251 5.347588 32 H 2.100277 2.150284 6.310796 9.501750 1.081547 33 H 3.231305 2.149673 6.098006 12.163914 3.146041 34 H 3.220334 4.959857 1.883494 8.088088 4.327519 35 H 5.083679 6.091979 3.317925 10.926096 6.120787 36 H 6.837842 8.880958 3.348658 7.721338 8.147724 37 H 6.795145 9.018807 4.065614 5.637399 8.007420 38 H 7.966332 10.206047 5.828409 3.488496 9.005184 39 H 6.557374 8.569979 4.881164 3.491464 7.385041 40 H 5.087021 7.131088 2.510443 5.649564 6.148369 41 H 4.084751 4.315102 4.907275 10.598836 4.391760 42 H 7.009716 5.978373 8.265161 14.817330 6.928556 43 H 6.645919 5.945728 7.426261 14.618492 6.865285 44 H 3.260386 3.971232 4.055448 10.893036 4.124815 45 H 2.520158 4.199225 2.741643 9.135519 3.756953 46 H 5.585000 6.840574 2.961146 9.583714 6.565432 47 H 6.613383 7.834647 3.474053 10.542406 7.680089 48 H 6.031485 6.810637 4.159025 11.274085 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320406 1.554311 0.000000 14 C 4.742745 2.545799 1.563027 0.000000 15 C 5.808938 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952642 2.505940 1.501793 2.481198 17 C 7.158644 4.731501 4.782186 3.914761 4.692843 18 C 6.609497 4.329691 4.227926 3.662464 4.346791 19 C 10.259318 8.881903 8.854026 8.890792 9.230497 20 C 7.305625 5.296639 5.227190 4.916817 5.465513 21 C 8.280652 6.320698 6.463653 6.130266 6.765421 22 C 9.149030 7.396760 7.524663 7.324614 7.873633 23 C 9.148682 7.595587 7.557665 7.515906 7.905017 24 C 8.275287 6.769661 6.535005 6.570473 6.832999 25 C 7.311287 5.579277 5.285960 5.210503 5.525356 26 C 3.187479 2.502560 1.520227 2.534745 3.002297 27 C 3.547437 3.557399 2.528983 3.631944 3.689086 28 C 4.179706 4.690361 3.804121 4.784727 4.699764 29 C 4.498676 5.047428 4.346545 5.135826 5.140771 30 C 4.214215 4.366168 3.844328 4.425914 4.669258 31 C 3.565261 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519125 4.804055 5.818814 34 H 4.338193 2.656879 1.921419 2.480038 3.058311 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077943 5.685106 5.841075 4.953383 5.698575 37 H 8.522873 6.465562 6.754511 6.299387 7.053931 38 H 9.981482 8.251811 8.484822 8.258916 8.859736 39 H 8.529453 7.239284 6.882696 7.046287 7.166806 40 H 6.775892 5.112879 4.579456 4.582295 4.737583 41 H 3.843128 3.799797 2.721869 3.875353 3.838902 42 H 5.323020 6.092460 5.430839 6.189790 6.112522 43 H 4.883188 5.049010 4.694394 5.099569 5.382872 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750390 4.185518 46 H 5.977937 4.208721 2.770427 2.165803 1.092317 47 H 6.773451 4.712938 3.507814 2.173008 1.093032 48 H 5.769033 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717111 3.032597 2.500855 3.717118 1.402984 22 C 5.971995 4.410519 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942654 3.759900 2.451801 2.424431 25 C 4.147988 3.760259 2.481771 3.717977 1.402733 26 C 3.850562 6.217649 5.717382 10.207844 6.707899 27 C 4.869648 7.216407 6.519828 10.428447 7.313931 28 C 6.130065 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976594 8.525817 12.817241 9.498396 30 C 5.864121 8.199841 7.933998 12.646728 9.046241 31 C 4.513042 6.827965 6.574224 11.410092 7.713687 32 H 6.742784 7.899959 7.000936 8.754368 7.067403 33 H 5.678763 7.567931 7.152577 11.175947 7.999190 34 H 2.422469 4.141948 3.118417 7.024997 3.714018 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747247 2.727791 4.584772 2.162841 38 H 6.863004 5.078587 4.648774 2.672091 3.409155 39 H 6.174815 5.882312 4.631281 2.673367 3.409566 40 H 3.765446 4.026228 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657873 6.846728 42 H 7.644976 10.048179 9.605932 13.832880 10.571232 43 H 6.508794 8.762128 8.637898 13.545656 9.826041 44 H 3.364402 5.084661 4.956128 9.801100 6.064943 45 H 2.554748 3.868020 3.482108 8.045067 4.412426 46 H 2.756352 4.800025 4.171413 8.521406 5.053209 47 H 2.703751 4.533910 4.422273 9.434095 5.598108 48 H 3.435150 5.727515 5.398276 10.192247 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970242 9.002725 8.953856 7.854239 6.653605 27 C 8.631952 9.526686 9.276597 8.065705 6.996300 28 C 10.018268 10.911235 10.636133 9.404708 8.362137 29 C 10.782664 11.776733 11.628584 10.451189 9.325331 30 C 10.267701 11.364886 11.380582 10.295887 9.077252 31 C 8.911572 10.035193 10.113271 9.079638 7.826282 32 H 7.823518 8.251816 7.974957 7.226986 6.743157 33 H 9.005223 9.959572 10.014580 9.120726 8.074702 34 H 5.036421 5.925823 5.772509 4.664978 3.476295 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939961 4.261305 5.278575 5.289397 4.289690 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150715 40 H 3.399520 3.877258 3.396304 2.145392 1.084699 41 H 8.180943 8.959391 8.577510 7.315512 6.349747 42 H 11.861371 12.843064 12.665589 11.468491 10.366071 43 H 11.001865 12.151911 12.250622 11.211200 9.959063 44 H 7.010609 8.165470 8.485958 7.726777 6.498305 45 H 5.331462 6.429944 6.739190 6.040919 4.859268 46 H 6.417609 7.396498 7.258841 6.092104 4.864788 47 H 6.812403 7.961412 8.093382 7.110740 5.799116 48 H 7.819728 8.912242 8.891403 7.766863 6.490508 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387888 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214692 7.003698 7.075287 33 H 3.018913 3.481530 3.849932 3.845899 3.420916 34 H 3.193004 3.611719 4.998524 5.878553 5.632633 35 H 2.760584 4.046868 5.008009 5.060575 4.100381 36 H 7.271943 8.291977 9.588565 10.018194 9.197048 37 H 8.273228 9.076800 10.449909 11.099993 10.460118 38 H 9.978290 10.545600 11.931018 12.767663 12.311507 39 H 8.081016 8.106320 9.389821 10.529018 10.516407 40 H 5.844114 6.074388 7.418332 8.428381 8.269222 41 H 2.146890 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734426 3.970797 4.900138 4.951894 4.023859 45 H 3.453018 4.466087 5.684561 6.107402 5.411574 46 H 3.330386 3.686420 4.788445 5.494103 5.260596 47 H 4.010218 4.749828 5.681567 6.005111 5.436765 48 H 2.665500 3.207395 3.968321 4.286402 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384309 0.000000 33 H 2.973354 4.161866 0.000000 34 H 4.429093 4.954919 4.911328 0.000000 35 H 2.820578 7.100367 4.726620 3.485012 0.000000 36 H 7.826831 8.702805 8.494171 5.181376 5.218365 37 H 9.080438 8.285041 9.183301 5.565389 6.814434 38 H 10.967199 8.999670 10.797533 6.948117 8.936900 39 H 9.378643 7.280435 9.398044 4.963899 8.061439 40 H 7.076289 6.399143 7.495970 2.707407 5.603937 41 H 3.371094 5.068163 4.058601 3.174319 4.530465 42 H 3.392060 7.764005 4.608201 6.933763 6.070017 43 H 2.137565 7.881415 3.954692 6.553471 4.571053 44 H 2.792001 5.162236 2.694240 3.639106 2.571643 45 H 4.094196 4.606681 3.797304 2.549809 3.052570 46 H 4.261735 7.299520 6.146616 2.623854 3.063630 47 H 4.435729 8.523280 6.748383 3.873244 2.518946 48 H 3.082652 7.767275 5.619044 3.724043 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325121 0.000000 38 H 4.727505 2.463479 0.000000 39 H 6.303308 4.963165 4.306347 0.000000 40 H 4.756239 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737193 9.999328 7.254198 5.385863 42 H 11.086351 12.184534 13.838410 11.504259 9.449585 43 H 9.710694 11.110879 13.067698 11.483674 9.191353 44 H 5.971060 7.013138 8.966881 8.252895 6.073619 45 H 4.767238 5.424317 7.242401 6.626259 4.571504 46 H 5.816240 6.863625 8.427885 6.311717 3.970317 47 H 5.433852 7.013349 8.901921 7.516207 5.117604 48 H 6.732688 8.112858 9.909472 8.021012 5.636704 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458522 5.948244 4.503273 0.000000 45 H 4.540847 7.162930 6.064426 1.773673 0.000000 46 H 3.524548 6.458501 6.095855 4.759805 4.397126 47 H 4.917701 6.928898 6.018020 4.917781 4.842365 48 H 3.562241 5.191772 4.590872 4.422783 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373654184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829744435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000034 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2728 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1610 1393. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000483 -0.000003137 -0.000002079 2 9 -0.000000542 -0.000001474 -0.000000913 3 9 0.000002333 0.000003042 0.000001458 4 8 0.000000686 0.000000876 0.000000392 5 7 -0.000002069 0.000001043 0.000001012 6 7 -0.000002329 0.000001420 0.000001585 7 7 -0.000003101 0.000002479 0.000002264 8 7 0.000000319 -0.000001042 -0.000000601 9 7 0.000000045 0.000001623 0.000001191 10 6 -0.000002767 0.000002201 0.000002379 11 6 -0.000002584 0.000001022 0.000001187 12 6 -0.000001408 -0.000000224 0.000000182 13 6 0.000000038 -0.000000127 -0.000000095 14 6 0.000000856 -0.000001229 -0.000001132 15 6 0.000002424 -0.000001101 -0.000001351 16 6 0.000000601 -0.000001832 -0.000001097 17 6 -0.000000262 -0.000002869 -0.000001753 18 6 0.000000180 -0.000001586 -0.000001167 19 6 -0.000000190 0.000001273 0.000000623 20 6 -0.000000063 -0.000000858 -0.000000689 21 6 -0.000000847 -0.000001376 -0.000000845 22 6 -0.000000886 -0.000000710 -0.000000216 23 6 0.000000131 0.000000351 0.000000310 24 6 0.000000730 0.000000967 0.000000450 25 6 0.000000603 0.000000369 0.000000043 26 6 0.000000731 0.000000263 0.000000043 27 6 0.000001234 0.000001506 0.000000711 28 6 0.000001566 0.000001952 0.000000866 29 6 0.000001332 0.000001149 0.000000511 30 6 0.000000544 0.000000031 -0.000000091 31 6 0.000000317 -0.000000398 -0.000000403 32 1 -0.000003120 0.000003146 0.000002881 33 1 -0.000002264 0.000000866 0.000001213 34 1 0.000000543 0.000000518 0.000000096 35 1 0.000000432 -0.000002016 -0.000001418 36 1 -0.000000884 -0.000003476 -0.000002082 37 1 -0.000001476 -0.000002304 -0.000001116 38 1 -0.000001450 -0.000001110 -0.000000345 39 1 0.000001363 0.000001871 0.000000899 40 1 0.000001370 0.000000651 0.000000183 41 1 0.000001580 0.000002096 0.000001006 42 1 0.000001561 0.000001549 0.000000642 43 1 0.000000268 -0.000000569 -0.000000444 44 1 -0.000001864 -0.000001072 -0.000000138 45 1 -0.000001783 -0.000000703 -0.000000054 46 1 0.000002889 -0.000000335 -0.000000918 47 1 0.000002910 -0.000001891 -0.000001959 48 1 0.000002787 -0.000000825 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001454 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 0.000000061 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 116 DE= -1.36D-11 DEPred=-2.49D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.12846818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 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0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 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-0.00000 -0.00000 0.03132 D103 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000026 0.000004 NO Predicted change in Energy=-1.745875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980041 6.701045 2 9 0 -2.023376 10.794026 2.825015 3 9 0 2.453630 9.489746 0.045724 4 8 0 1.048728 8.394755 4.496553 5 7 0 1.085630 11.151011 5.101071 6 7 0 2.099159 10.864263 5.943962 7 7 0 2.720109 12.465428 4.470018 8 7 0 -0.528353 7.361664 6.474602 9 7 0 3.815259 4.274196 11.918044 10 6 0 3.051925 11.679436 5.526756 11 6 0 1.474359 12.097749 4.227883 12 6 0 -0.145478 10.401980 5.141274 13 6 0 -0.085828 9.166867 4.199561 14 6 0 -1.387692 8.318531 4.368462 15 6 0 -1.373738 7.096058 3.443593 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201461 7.295589 8.058546 18 6 0 -0.887475 7.036882 7.762694 19 6 0 3.017581 4.745694 11.214966 20 6 0 0.113073 6.454864 8.663756 21 6 0 -0.089193 6.422519 10.051706 22 6 0 0.858091 5.860010 10.892431 23 6 0 2.036349 5.324091 10.351617 24 6 0 2.254312 5.359007 8.967169 25 6 0 1.297616 5.920763 8.135310 26 6 0 0.057074 9.646512 2.764078 27 6 0 1.197639 9.329743 2.026558 28 6 0 1.341935 9.809628 0.732619 29 6 0 0.382600 10.608160 0.125779 30 6 0 -0.760672 10.930797 0.851129 31 6 0 -0.902509 10.449401 2.143533 32 1 0 4.019780 11.711747 6.008375 33 1 0 0.825633 12.483186 3.454273 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244081 8.951524 4.121467 36 1 0 -2.739454 7.102574 8.976084 37 1 0 -0.985694 6.857048 10.482779 38 1 0 0.698363 5.840179 11.965564 39 1 0 3.167653 4.944083 8.553198 40 1 0 1.457881 5.943484 7.062757 41 1 0 1.969171 8.714697 2.472977 42 1 0 0.530392 10.966639 -0.887198 43 1 0 -1.543317 11.551545 0.427774 44 1 0 -0.972224 11.058493 4.867399 45 1 0 -0.283422 10.075678 6.173362 46 1 0 -0.493027 6.482797 3.647102 47 1 0 -2.268689 6.487756 3.597702 48 1 0 -1.344306 7.409095 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794020 0.000000 5 N 5.410557 3.869598 5.494339 2.822012 0.000000 6 N 5.903548 5.169919 6.066643 3.049077 1.349048 7 N 7.600614 5.291529 5.338546 4.400523 2.190307 8 N 2.553942 5.228355 7.399421 2.732607 4.341737 9 N 9.345731 12.620658 13.038710 8.928115 10.060446 10 C 7.186172 5.817391 5.932488 3.982869 2.080086 11 C 6.561674 3.987717 5.025048 3.737045 1.345318 12 C 4.052625 3.007533 5.792422 2.422961 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297668 9.523104 4.945674 5.866507 18 C 2.542094 6.307700 8.759632 4.032416 5.282370 19 C 8.185282 11.505862 12.148088 7.894879 9.063125 20 C 3.980492 7.581796 9.431818 4.690864 5.974310 21 C 4.701271 8.664653 10.770028 6.003691 6.946051 22 C 6.075833 9.885877 11.548670 6.882481 7.847695 23 C 6.760518 10.151418 11.123769 6.684770 7.900955 24 C 6.290486 9.250087 9.833357 5.536751 7.061150 25 C 4.973159 7.935800 8.917141 4.407169 6.050375 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645231 3.575219 28 C 7.601750 4.083195 1.345368 4.031753 4.576940 29 C 7.845739 3.620655 2.355084 4.944345 5.053956 30 C 6.922779 2.347201 3.613452 4.795263 4.638893 31 C 5.590266 1.356292 4.072519 3.683150 3.632077 32 H 7.976569 6.891715 6.553115 4.702679 3.121996 33 H 6.739749 3.371362 4.819675 4.225090 2.134065 34 H 4.087420 4.771103 5.746017 0.978028 3.216573 35 H 2.857146 2.263694 6.242584 3.360546 4.109056 36 H 2.451842 7.209385 10.602737 6.007184 6.785045 37 H 4.427605 8.672827 11.300096 6.506790 7.189665 38 H 6.778052 10.747005 12.588999 7.901566 8.687703 39 H 7.115990 9.694364 9.672125 5.731785 7.401213 40 H 4.910689 7.321569 7.925039 3.572330 5.577197 41 H 6.562663 4.515304 2.593638 2.245982 3.690956 42 H 8.884603 4.509107 2.598153 5.988992 6.016780 43 H 7.363400 2.559503 4.513597 5.765325 5.376941 44 H 4.115158 2.312184 6.119313 3.364116 2.073144 45 H 3.468121 3.841210 6.736669 2.722465 2.044615 46 H 4.222896 4.648064 5.540258 2.598877 5.137939 47 H 3.519452 4.381916 6.627880 3.930628 5.937805 48 H 4.645584 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373326 0.000000 9 N 9.058898 11.125139 7.617773 0.000000 10 C 1.321489 1.358154 5.688582 9.811667 0.000000 11 C 2.203812 1.321254 5.611515 11.217235 2.085850 12 C 2.428252 3.594440 3.341838 9.958000 3.464662 13 C 3.270819 4.339002 2.937754 9.936381 4.233195 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157885 10.329807 6.703239 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975134 7.989157 2.304894 7.760506 7.295625 18 C 5.184266 7.302431 1.376093 6.856753 6.486263 19 C 8.127969 10.255590 6.472094 1.163149 8.968484 20 C 5.548388 7.778879 2.454813 5.389979 6.765631 21 C 6.433625 8.692766 3.724316 4.831485 7.614261 22 C 7.146338 9.399259 4.867690 3.508779 8.213958 23 C 7.079892 9.276823 5.075494 2.592391 8.043699 24 C 6.282651 8.422741 4.238720 3.510132 7.240197 25 C 5.466505 7.634822 2.858025 4.833092 6.560829 26 C 3.970477 4.236541 4.396731 11.259698 4.553494 27 C 4.302736 4.256868 5.161151 11.412799 4.605520 28 C 5.370637 4.787566 6.516201 12.722895 5.422546 29 C 6.071525 5.271224 7.188681 13.818819 6.119108 30 C 5.841233 5.250455 6.664543 13.701316 6.079296 31 C 4.860595 4.753973 5.332192 12.487255 5.347591 32 H 2.100277 2.150284 6.310793 9.501746 1.081547 33 H 3.231305 2.149673 6.098004 12.163913 3.146042 34 H 3.220335 4.959849 1.883495 8.088092 4.327515 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837854 8.880973 3.348658 7.721341 8.147736 37 H 6.795215 9.018881 4.065622 5.637397 8.007494 38 H 7.966389 10.206107 5.828414 3.488495 9.005245 39 H 6.557311 8.569906 4.881159 3.491465 7.384966 40 H 5.086945 7.131008 2.510435 5.649563 6.148286 41 H 4.084761 4.315097 4.907273 10.598838 4.391765 42 H 7.009725 5.978377 8.265161 14.817332 6.928565 43 H 6.645924 5.945731 7.426263 14.618496 6.865291 44 H 3.260385 3.971235 4.055450 10.893038 4.124816 45 H 2.520155 4.199225 2.741644 9.135520 3.756951 46 H 5.585002 6.840564 2.961150 9.583721 6.565428 47 H 6.613384 7.834642 3.474052 10.542407 7.680087 48 H 6.031490 6.810633 4.159027 11.274091 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158657 4.731512 4.782191 3.914760 4.692838 18 C 6.609503 4.329698 4.227930 3.662465 4.346791 19 C 10.259317 8.881906 8.854029 8.890794 9.230501 20 C 7.305629 5.296645 5.227194 4.916818 5.465514 21 C 8.280691 6.320729 6.463672 6.130271 6.765418 22 C 9.149064 7.396786 7.524679 7.324619 7.873631 23 C 9.148682 7.595590 7.557668 7.515908 7.905021 24 C 8.275252 6.769641 6.534993 6.570471 6.833007 25 C 7.311250 5.579254 5.285946 5.210500 5.525365 26 C 3.187473 2.502562 1.520227 2.534744 3.002295 27 C 3.547430 3.557402 2.528983 3.631942 3.689080 28 C 4.179702 4.690364 3.804121 4.784724 4.699757 29 C 4.498674 5.047432 4.346545 5.135825 5.140766 30 C 4.214215 4.366171 3.844328 4.425914 4.669255 31 C 3.565258 3.092215 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804050 5.818805 34 H 4.338185 2.656878 1.921419 2.480037 3.058311 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077958 5.685117 5.841080 4.953382 5.698569 37 H 8.522941 6.465615 6.754543 6.299398 7.053924 38 H 9.981536 8.251850 8.484846 8.258924 8.859731 39 H 8.529392 7.239247 6.882673 7.046281 7.166819 40 H 6.775822 5.112831 4.579424 4.582288 4.737599 41 H 3.843120 3.799799 2.721869 3.875350 3.838896 42 H 5.323019 6.092463 5.430840 6.189788 6.112516 43 H 4.883189 5.049013 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815838 4.229578 45 H 3.311111 1.091196 2.181942 2.750390 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717118 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207847 6.707902 27 C 4.869646 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934001 12.646731 9.046244 31 C 4.513045 6.827970 6.574228 11.410096 7.713691 32 H 6.742783 7.899968 7.000939 8.754364 7.067405 33 H 5.678764 7.567944 7.152584 11.175947 7.999194 34 H 2.422468 4.141950 3.118420 7.025001 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680695 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644976 10.048181 9.605934 13.832883 10.571233 43 H 6.508797 8.762133 8.637902 13.545660 9.826045 44 H 3.364405 5.084672 4.956135 9.801102 6.064948 45 H 2.554751 3.868034 3.482117 8.045068 4.412432 46 H 2.756353 4.800022 4.171414 8.521412 5.053212 47 H 2.703748 4.533899 4.422267 9.434095 5.598105 48 H 3.435149 5.727510 5.398276 10.192253 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953859 7.854227 6.653591 27 C 8.631969 9.526702 9.276599 8.065692 6.996284 28 C 10.018284 10.911250 10.636135 9.404694 8.362121 29 C 10.782681 11.776749 11.628587 10.451177 9.325317 30 C 10.267720 11.364903 11.380586 10.295876 9.077239 31 C 8.911591 10.035210 10.113275 9.079628 7.826270 32 H 7.823562 8.251855 7.974954 7.226939 6.743110 33 H 9.005260 9.959604 10.014581 9.120695 8.074669 34 H 5.036438 5.925838 5.772513 4.664967 3.476280 35 H 6.797584 8.063925 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959406 8.577511 7.315497 6.349730 42 H 11.861388 12.843080 12.665591 11.468478 10.366057 43 H 11.001884 12.151928 12.250626 11.211189 9.959051 44 H 7.010638 8.165494 8.485960 7.726759 6.498284 45 H 5.331496 6.429970 6.739193 6.040897 4.859243 46 H 6.417606 7.396497 7.258847 6.092117 4.864801 47 H 6.812388 7.961400 8.093382 7.110752 5.799129 48 H 7.819727 8.912243 8.891409 7.766872 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727181 2.397508 1.386423 32 H 5.522110 5.430772 6.214702 7.003708 7.075294 33 H 3.018903 3.481517 3.849920 3.845890 3.420911 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197052 37 H 8.273259 9.076829 10.449938 11.100024 10.460150 38 H 9.978315 10.545624 11.931043 12.767689 12.311533 39 H 8.080993 8.106294 9.389794 10.528992 10.516384 40 H 5.844084 6.074354 7.418299 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951900 4.023864 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330381 3.686410 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681562 6.005108 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429092 4.954916 4.911319 0.000000 35 H 2.820580 7.100367 4.726619 3.485011 0.000000 36 H 7.826836 8.702817 8.494188 5.181380 5.218363 37 H 9.080470 8.285117 9.183367 5.565417 6.814445 38 H 10.967225 8.999735 10.797584 6.948139 8.936907 39 H 9.378622 7.280351 9.397987 4.963877 8.061432 40 H 7.076263 6.399055 7.495905 2.707368 5.603929 41 H 3.371094 5.068170 4.058587 3.174317 4.530463 42 H 3.392060 7.764015 4.608194 6.933761 6.070017 43 H 2.137565 7.881422 3.954690 6.553470 4.571055 44 H 2.792006 5.162236 2.694247 3.639105 2.571643 45 H 4.094198 4.606679 3.797307 2.549808 3.052569 46 H 4.261730 7.299518 6.146602 2.623855 3.063630 47 H 4.435729 8.523278 6.748376 3.873243 2.518947 48 H 3.082649 7.767277 5.619034 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737220 9.999351 7.254170 5.385826 42 H 11.086353 12.184565 13.838435 11.504234 9.449555 43 H 9.710699 11.110912 13.067724 11.483653 9.191329 44 H 5.971071 7.013189 8.966918 8.252861 6.073577 45 H 4.767252 5.424375 7.242442 6.626221 4.571454 46 H 5.816236 6.863619 8.427881 6.311735 3.970340 47 H 5.433840 7.013326 8.901903 7.516228 5.117633 48 H 6.732682 8.112855 9.909471 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540847 7.162933 6.064429 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018020 4.917783 4.842365 48 H 3.562239 5.191766 4.590868 4.422785 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371185172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827275519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000029 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000003261 -0.000002109 2 9 -0.000000378 -0.000001562 -0.000000881 3 9 0.000002317 0.000003054 0.000001445 4 8 0.000000680 0.000000821 0.000000405 5 7 -0.000002120 0.000000557 0.000000964 6 7 -0.000002378 0.000001504 0.000001526 7 7 -0.000002786 0.000002240 0.000002165 8 7 0.000000429 -0.000000943 -0.000000786 9 7 -0.000000050 0.000001728 0.000001098 10 6 -0.000002913 0.000002489 0.000002269 11 6 -0.000002375 0.000001463 0.000001678 12 6 -0.000001546 -0.000000479 0.000000060 13 6 0.000000268 -0.000000044 -0.000000133 14 6 0.000000785 -0.000001343 -0.000000993 15 6 0.000002485 -0.000001064 -0.000001283 16 6 0.000000283 -0.000001642 -0.000001325 17 6 -0.000000484 -0.000002803 -0.000001732 18 6 -0.000000125 -0.000001576 -0.000001018 19 6 0.000000041 0.000001052 0.000000818 20 6 -0.000000054 -0.000000909 -0.000000511 21 6 -0.000000791 -0.000001377 -0.000000634 22 6 -0.000000780 -0.000000717 -0.000000292 23 6 -0.000000170 0.000000535 0.000000302 24 6 0.000000755 0.000000930 0.000000420 25 6 0.000000808 0.000000210 0.000000016 26 6 0.000000484 0.000000383 0.000000102 27 6 0.000001355 0.000001509 0.000000656 28 6 0.000001691 0.000001884 0.000000890 29 6 0.000001265 0.000001234 0.000000437 30 6 0.000000585 0.000000030 -0.000000149 31 6 0.000000142 -0.000000365 -0.000000202 32 1 -0.000003158 0.000003159 0.000002831 33 1 -0.000002366 0.000000869 0.000001115 34 1 0.000000596 0.000000456 0.000000261 35 1 0.000000383 -0.000001978 -0.000001431 36 1 -0.000000760 -0.000003500 -0.000002127 37 1 -0.000001481 -0.000002228 -0.000001141 38 1 -0.000001433 -0.000001077 -0.000000398 39 1 0.000001353 0.000001834 0.000000894 40 1 0.000001341 0.000000654 0.000000049 41 1 0.000001582 0.000002100 0.000000991 42 1 0.000001561 0.000001547 0.000000643 43 1 0.000000271 -0.000000579 -0.000000452 44 1 -0.000001930 -0.000001008 -0.000000279 45 1 -0.000001797 -0.000000704 -0.000000007 46 1 0.000002857 -0.000000344 -0.000000937 47 1 0.000002889 -0.000001917 -0.000001976 48 1 0.000002789 -0.000000826 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 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 117 DE= -3.00D-11 DEPred=-1.75D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.26122053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 -0.00000 0.00000 0.00000 0.00000 -1.56357 D15 2.57987 0.00000 0.00000 0.00000 0.00000 2.57988 D16 0.53033 0.00000 0.00000 0.00000 0.00000 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00464 -0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 -0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 0.00000 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0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.568897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701042 2 9 0 -2.023376 10.794023 2.825017 3 9 0 2.453633 9.489756 0.045726 4 8 0 1.048729 8.394753 4.496552 5 7 0 1.085626 11.151009 5.101074 6 7 0 2.099157 10.864260 5.943962 7 7 0 2.720102 12.465435 4.470026 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815259 4.274199 11.918043 10 6 0 3.051921 11.679438 5.526760 11 6 0 1.474352 12.097754 4.227892 12 6 0 -0.145480 10.401975 5.141274 13 6 0 -0.085827 9.166863 4.199560 14 6 0 -1.387691 8.318526 4.368458 15 6 0 -1.373734 7.096054 3.443589 16 6 0 -1.518341 7.871261 5.796137 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017581 4.745695 11.214966 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089181 6.422544 10.051707 22 6 0 0.858102 5.860035 10.892432 23 6 0 2.036348 5.324092 10.351616 24 6 0 2.254301 5.358983 8.967165 25 6 0 1.297604 5.920738 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026559 28 6 0 1.341938 9.809634 0.732620 29 6 0 0.382602 10.608166 0.125782 30 6 0 -0.760671 10.930800 0.851132 31 6 0 -0.902509 10.449401 2.143535 32 1 0 4.019776 11.711749 6.008378 33 1 0 0.825623 12.483193 3.454284 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739452 7.102574 8.976083 37 1 0 -0.985672 6.857093 10.482780 38 1 0 0.698384 5.840224 11.965567 39 1 0 3.167632 4.944040 8.553193 40 1 0 1.457861 5.943441 7.062751 41 1 0 1.969174 8.714700 2.472976 42 1 0 0.530394 10.966648 -0.887194 43 1 0 -1.543316 11.551547 0.427778 44 1 0 -0.972227 11.058487 4.867398 45 1 0 -0.283425 10.075672 6.173362 46 1 0 -0.493024 6.482792 3.647101 47 1 0 -2.268685 6.487751 3.597695 48 1 0 -1.344299 7.409091 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241269 4.794022 0.000000 5 N 5.410552 3.869596 5.494338 2.822013 0.000000 6 N 5.903545 5.169916 6.066639 3.049076 1.349048 7 N 7.600609 5.291527 5.338549 4.400528 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341736 9 N 9.345731 12.620654 13.038711 8.928112 10.060442 10 C 7.186169 5.817389 5.932486 3.982871 2.080086 11 C 6.561669 3.987716 5.025053 3.737051 1.345318 12 C 4.052620 3.007531 5.792422 2.422962 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744858 3.805213 5.650135 2.943412 5.023781 16 C 1.736077 4.198232 7.173795 2.924519 4.245057 17 C 1.715362 6.297663 9.523104 4.945672 5.866501 18 C 2.542094 6.307695 8.759632 4.032415 5.282366 19 C 8.185282 11.505858 12.148089 7.894877 9.063121 20 C 3.980492 7.581792 9.431819 4.690862 5.974305 21 C 4.701271 8.664640 10.770021 6.003681 6.946029 22 C 6.075833 9.885866 11.548664 6.882471 7.847675 23 C 6.760517 10.151414 11.123770 6.684768 7.900951 24 C 6.290485 9.250090 9.833367 5.536758 7.061164 25 C 4.973157 7.935804 8.917152 4.407177 6.050391 26 C 5.253348 2.376715 3.627328 2.356214 2.963609 27 C 6.423284 3.627202 2.350919 2.645233 3.575219 28 C 7.601750 4.083195 1.345368 4.031754 4.576939 29 C 7.845738 3.620655 2.355084 4.944346 5.053954 30 C 6.922777 2.347202 3.613452 4.795263 4.638891 31 C 5.590264 1.356291 4.072519 3.683151 3.632076 32 H 7.976566 6.891712 6.553112 4.702680 3.121997 33 H 6.739743 3.371361 4.819684 4.225097 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216574 35 H 2.857146 2.263692 6.242583 3.360547 4.109056 36 H 2.451843 7.209381 10.602738 6.007182 6.785038 37 H 4.427606 8.672807 11.300081 6.506774 7.189628 38 H 6.778053 10.746988 12.588987 7.901553 8.687673 39 H 7.115988 9.694373 9.672142 5.731798 7.401239 40 H 4.910686 7.321580 7.925058 3.572351 5.577230 41 H 6.562664 4.515304 2.593638 2.245984 3.690956 42 H 8.884601 4.509108 2.598153 5.988993 6.016779 43 H 7.363397 2.559503 4.513597 5.765325 5.376938 44 H 4.115153 2.312180 6.119311 3.364116 2.073144 45 H 3.468116 3.841207 6.736669 2.722465 2.044615 46 H 4.222897 4.648065 5.540264 2.598877 5.137940 47 H 3.519456 4.381916 6.627882 3.930628 5.937805 48 H 4.645587 3.478849 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373326 0.000000 9 N 9.058894 11.125137 7.617773 0.000000 10 C 1.321489 1.358154 5.688582 9.811664 0.000000 11 C 2.203812 1.321254 5.611516 11.217232 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157885 10.329806 6.703240 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975129 7.989151 2.304894 7.760506 7.295620 18 C 5.184262 7.302428 1.376093 6.856753 6.486260 19 C 8.127965 10.255588 6.472094 1.163149 8.968481 20 C 5.548384 7.778876 2.454813 5.389979 6.765628 21 C 6.433601 8.692742 3.724313 4.831485 7.614236 22 C 7.146316 9.399236 4.867688 3.508779 8.213935 23 C 7.079888 9.276820 5.075493 2.592392 8.043696 24 C 6.282667 8.422760 4.238722 3.510132 7.240217 25 C 5.466523 7.634843 2.858027 4.833092 6.560850 26 C 3.970475 4.236543 4.396730 11.259696 4.553493 27 C 4.302733 4.256872 5.161151 11.412798 4.605519 28 C 5.370633 4.787568 6.516202 12.722895 5.422543 29 C 6.071521 5.271224 7.188680 13.818817 6.119105 30 C 5.841229 5.250455 6.664541 13.701313 6.079293 31 C 4.860592 4.753973 5.332190 12.487252 5.347589 32 H 2.100277 2.150284 6.310793 9.501743 1.081547 33 H 3.231305 2.149673 6.098005 12.163911 3.146041 34 H 3.220335 4.959853 1.883494 8.088089 4.327517 35 H 5.083679 6.091979 3.317925 10.926096 6.120786 36 H 6.837848 8.880966 3.348658 7.721339 8.147730 37 H 6.795176 9.018839 4.065617 5.637398 8.007453 38 H 7.966356 10.206072 5.828412 3.488495 9.005209 39 H 6.557341 8.569942 4.881162 3.491464 7.385003 40 H 5.086984 7.131050 2.510440 5.649563 6.148329 41 H 4.084758 4.315102 4.907274 10.598838 4.391765 42 H 7.009721 5.978376 8.265160 14.817331 6.928561 43 H 6.645921 5.945729 7.426261 14.618493 6.865288 44 H 3.260386 3.971234 4.055448 10.893034 4.124816 45 H 2.520157 4.199225 2.741642 9.135517 3.756952 46 H 5.585001 6.840570 2.961149 9.583719 6.565430 47 H 6.613384 7.834645 3.474053 10.542409 7.680088 48 H 6.031487 6.810635 4.159026 11.274089 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158650 4.731506 4.782189 3.914760 4.692841 18 C 6.609499 4.329693 4.227928 3.662465 4.346791 19 C 10.259314 8.881902 8.854027 8.890793 9.230500 20 C 7.305625 5.296640 5.227191 4.916818 5.465514 21 C 8.280668 6.320711 6.463661 6.130268 6.765420 22 C 9.149044 7.396770 7.524670 7.324616 7.873633 23 C 9.148679 7.595586 7.557666 7.515907 7.905020 24 C 8.275269 6.769650 6.534999 6.570472 6.833004 25 C 7.311268 5.579265 5.285953 5.210502 5.525361 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557401 2.528983 3.631942 3.689082 28 C 4.179706 4.690363 3.804121 4.784725 4.699760 29 C 4.498677 5.047430 4.346545 5.135825 5.140768 30 C 4.214216 4.366169 3.844328 4.425914 4.669257 31 C 3.565260 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519122 4.804053 5.818811 34 H 4.338189 2.656879 1.921419 2.480038 3.058311 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077950 5.685112 5.841078 4.953383 5.698572 37 H 8.522903 6.465585 6.754525 6.299391 7.053928 38 H 9.981504 8.251827 8.484832 8.258919 8.859734 39 H 8.529423 7.239265 6.882685 7.046285 7.166814 40 H 6.775859 5.112856 4.579441 4.582292 4.737591 41 H 3.843127 3.799799 2.721869 3.875351 3.838898 42 H 5.323021 6.092461 5.430839 6.189788 6.112518 43 H 4.883188 5.049011 4.694394 5.099569 5.382871 44 H 2.734007 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717118 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976595 8.525818 12.817242 9.498397 30 C 5.864121 8.199842 7.933999 12.646729 9.046242 31 C 4.513043 6.827967 6.574225 11.410093 7.713689 32 H 6.742783 7.899964 7.000937 8.754362 7.067403 33 H 5.678764 7.567937 7.152580 11.175944 7.999191 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747243 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048180 9.605932 13.832882 10.571232 43 H 6.508795 8.762130 8.637899 13.545657 9.826042 44 H 3.364403 5.084666 4.956130 9.801099 6.064944 45 H 2.554749 3.868027 3.482111 8.045065 4.412427 46 H 2.756352 4.800023 4.171414 8.521410 5.053211 47 H 2.703750 4.533905 4.422271 9.434097 5.598108 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002732 8.953857 7.854234 6.653599 27 C 8.631960 9.526694 9.276598 8.065700 6.996293 28 C 10.018276 10.911242 10.636135 9.404703 8.362130 29 C 10.782671 11.776740 11.628586 10.451184 9.325325 30 C 10.267709 11.364893 11.380583 10.295882 9.077246 31 C 8.911580 10.035200 10.113272 9.079633 7.826276 32 H 7.823536 8.251831 7.974952 7.226961 6.743133 33 H 9.005238 9.959584 10.014578 9.120710 8.074685 34 H 5.036429 5.925830 5.772510 4.664973 3.476288 35 H 6.797580 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261303 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577511 7.315506 6.349740 42 H 11.861378 12.843071 12.665590 11.468485 10.366065 43 H 11.001872 12.151918 12.250623 11.211195 9.959057 44 H 7.010620 8.165479 8.485957 7.726767 6.498294 45 H 5.331476 6.429954 6.739189 6.040906 4.859254 46 H 6.417608 7.396499 7.258845 6.092112 4.864796 47 H 6.812397 7.961408 8.093384 7.110747 5.799124 48 H 7.819728 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522108 5.430770 6.214698 7.003704 7.075290 33 H 3.018910 3.481526 3.849929 3.845897 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008007 5.060574 4.100381 36 H 7.271944 8.291977 9.588565 10.018195 9.197049 37 H 8.273241 9.076814 10.449922 11.100006 10.460132 38 H 9.978301 10.545611 11.931030 12.767674 12.311518 39 H 8.081005 8.106309 9.389810 10.529007 10.516397 40 H 5.844100 6.074373 7.418318 8.428368 8.269210 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023861 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384310 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954917 4.911324 0.000000 35 H 2.820579 7.100367 4.726620 3.485012 0.000000 36 H 7.826833 8.702811 8.494179 5.181379 5.218364 37 H 9.080451 8.285075 9.183330 5.565402 6.814438 38 H 10.967210 8.999697 10.797554 6.948127 8.936902 39 H 9.378633 7.280392 9.398016 4.963888 8.061436 40 H 7.076277 6.399100 7.495939 2.707389 5.603934 41 H 3.371094 5.068168 4.058597 3.174319 4.530464 42 H 3.392060 7.764011 4.608199 6.933763 6.070016 43 H 2.137565 7.881418 3.954691 6.553471 4.571053 44 H 2.792003 5.162236 2.694243 3.639105 2.571643 45 H 4.094197 4.606680 3.797306 2.549808 3.052570 46 H 4.261734 7.299519 6.146611 2.623855 3.063630 47 H 4.435729 8.523279 6.748381 3.873244 2.518946 48 H 3.082651 7.767276 5.619040 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737206 9.999340 7.254186 5.385847 42 H 11.086351 12.184547 13.838421 11.504249 9.449572 43 H 9.710696 11.110892 13.067709 11.483665 9.191343 44 H 5.971065 7.013160 8.966896 8.252877 6.073598 45 H 4.767245 5.424342 7.242417 6.626239 4.571479 46 H 5.816238 6.863622 8.427884 6.311727 3.970329 47 H 5.433846 7.013339 8.901914 7.516219 5.117619 48 H 6.732685 8.112857 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524543 6.458496 6.095854 4.759806 4.397126 47 H 4.917697 6.928895 6.018020 4.917782 4.842365 48 H 3.562238 5.191768 4.590871 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372704706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828795028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000003204 -0.000002061 2 9 -0.000000491 -0.000001505 -0.000000927 3 9 0.000002324 0.000003052 0.000001458 4 8 0.000000676 0.000000857 0.000000354 5 7 -0.000002128 0.000000859 0.000001065 6 7 -0.000002331 0.000001409 0.000001506 7 7 -0.000002977 0.000002385 0.000002307 8 7 0.000000437 -0.000001007 -0.000000741 9 7 0.000000013 0.000001654 0.000001161 10 6 -0.000002826 0.000002352 0.000002317 11 6 -0.000002475 0.000001149 0.000001296 12 6 -0.000001447 -0.000000297 0.000000178 13 6 0.000000159 -0.000000089 -0.000000079 14 6 0.000000829 -0.000001290 -0.000001072 15 6 0.000002437 -0.000001093 -0.000001332 16 6 0.000000435 -0.000001749 -0.000001174 17 6 -0.000000416 -0.000002821 -0.000001756 18 6 0.000000002 -0.000001571 -0.000001078 19 6 -0.000000229 0.000001274 0.000000580 20 6 -0.000000050 -0.000000874 -0.000000625 21 6 -0.000000829 -0.000001388 -0.000000680 22 6 -0.000000744 -0.000000768 -0.000000299 23 6 0.000000068 0.000000387 0.000000355 24 6 0.000000736 0.000000952 0.000000572 25 6 0.000000756 0.000000281 0.000000011 26 6 0.000000662 0.000000316 0.000000072 27 6 0.000001270 0.000001505 0.000000705 28 6 0.000001627 0.000001917 0.000000858 29 6 0.000001282 0.000001187 0.000000493 30 6 0.000000562 0.000000023 -0.000000109 31 6 0.000000256 -0.000000371 -0.000000336 32 1 -0.000003147 0.000003148 0.000002867 33 1 -0.000002327 0.000000871 0.000001144 34 1 0.000000546 0.000000520 0.000000150 35 1 0.000000421 -0.000002008 -0.000001417 36 1 -0.000000834 -0.000003488 -0.000002102 37 1 -0.000001492 -0.000002278 -0.000001138 38 1 -0.000001464 -0.000001097 -0.000000385 39 1 0.000001340 0.000001876 0.000000885 40 1 0.000001350 0.000000664 0.000000114 41 1 0.000001587 0.000002096 0.000001008 42 1 0.000001563 0.000001548 0.000000642 43 1 0.000000272 -0.000000575 -0.000000447 44 1 -0.000001872 -0.000001042 -0.000000190 45 1 -0.000001798 -0.000000699 -0.000000034 46 1 0.000002881 -0.000000338 -0.000000924 47 1 0.000002903 -0.000001901 -0.000001966 48 1 0.000002787 -0.000000827 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000039 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 118 DE= 1.13D-10 DEPred=-5.57D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.82422171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.376418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701045 2 9 0 -2.023376 10.794028 2.825016 3 9 0 2.453627 9.489742 0.045722 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085632 11.151010 5.101072 6 7 0 2.099160 10.864261 5.943963 7 7 0 2.720114 12.465424 4.470018 8 7 0 -0.528353 7.361665 6.474602 9 7 0 3.815260 4.274200 11.918044 10 6 0 3.051928 11.679432 5.526757 11 6 0 1.474363 12.097747 4.227883 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199561 14 6 0 -1.387693 8.318532 4.368462 15 6 0 -1.373740 7.096060 3.443593 16 6 0 -1.518341 7.871267 5.796141 17 6 0 -2.201462 7.295587 8.058545 18 6 0 -0.887476 7.036882 7.762694 19 6 0 3.017582 4.745696 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089196 6.422512 10.051706 22 6 0 0.858087 5.860004 10.892431 23 6 0 2.036349 5.324093 10.351617 24 6 0 2.254316 5.359016 8.967170 25 6 0 1.297620 5.920771 8.135311 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197638 9.329742 2.026557 28 6 0 1.341933 9.809626 0.732617 29 6 0 0.382598 10.608159 0.125778 30 6 0 -0.760672 10.930797 0.851129 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711742 6.008377 33 1 0 0.825638 12.483184 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244081 8.951526 4.121468 36 1 0 -2.739456 7.102571 8.976083 37 1 0 -0.985700 6.857035 10.482778 38 1 0 0.698357 5.840167 11.965563 39 1 0 3.167660 4.944099 8.553200 40 1 0 1.457888 5.943497 7.062758 41 1 0 1.969169 8.714695 2.472975 42 1 0 0.530389 10.966637 -0.887199 43 1 0 -1.543317 11.551545 0.427775 44 1 0 -0.972223 11.058495 4.867398 45 1 0 -0.283422 10.075679 6.173362 46 1 0 -0.493030 6.482797 3.647102 47 1 0 -2.268691 6.487758 3.597703 48 1 0 -1.344308 7.409097 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794020 0.000000 5 N 5.410559 3.869599 5.494341 2.822011 0.000000 6 N 5.903549 5.169919 6.066647 3.049076 1.349048 7 N 7.600616 5.291530 5.338548 4.400521 2.190307 8 N 2.553942 5.228354 7.399420 2.732607 4.341735 9 N 9.345731 12.620657 13.038710 8.928114 10.060442 10 C 7.186174 5.817392 5.932492 3.982868 2.080086 11 C 6.561677 3.987718 5.025049 3.737043 1.345318 12 C 4.052628 3.007533 5.792423 2.422961 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744854 3.805212 5.650131 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297668 9.523104 4.945675 5.866509 18 C 2.542094 6.307700 8.759632 4.032417 5.282371 19 C 8.185282 11.505861 12.148088 7.894879 9.063122 20 C 3.980493 7.581796 9.431818 4.690865 5.974309 21 C 4.701271 8.664655 10.770031 6.003694 6.946056 22 C 6.075833 9.885879 11.548673 6.882483 7.847698 23 C 6.760518 10.151418 11.123769 6.684770 7.900953 24 C 6.290487 9.250085 9.833355 5.536748 7.061143 25 C 4.973159 7.935797 8.917139 4.407166 6.050368 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031753 4.576942 29 C 7.845740 3.620655 2.355084 4.944345 5.053958 30 C 6.922780 2.347202 3.613452 4.795263 4.638895 31 C 5.590267 1.356291 4.072519 3.683150 3.632078 32 H 7.976570 6.891716 6.553121 4.702678 3.121997 33 H 6.739752 3.371363 4.819673 4.225088 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263694 6.242583 3.360546 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785048 37 H 4.427605 8.672832 11.300100 6.506795 7.189674 38 H 6.778052 10.747007 12.589003 7.901570 8.687709 39 H 7.115990 9.694360 9.672120 5.731779 7.401201 40 H 4.910690 7.321564 7.925033 3.572323 5.577184 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884603 4.509107 2.598153 5.988992 6.016782 43 H 7.363401 2.559503 4.513597 5.765325 5.376942 44 H 4.115162 2.312183 6.119313 3.364116 2.073144 45 H 3.468123 3.841209 6.736670 2.722465 2.044615 46 H 4.222894 4.648064 5.540256 2.598877 5.137938 47 H 3.519449 4.381916 6.627878 3.930628 5.937805 48 H 4.645582 3.478846 4.927513 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373323 0.000000 9 N 9.058893 11.125133 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811661 0.000000 11 C 2.203812 1.321254 5.611514 11.217230 2.085850 12 C 2.428252 3.594440 3.341837 9.957999 3.464662 13 C 3.270819 4.339001 2.937754 9.936381 4.233195 14 C 4.595768 5.837902 2.467769 10.021154 5.687489 15 C 5.701949 6.829587 3.157886 10.329808 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975135 7.989159 2.304894 7.760506 7.295626 18 C 5.184265 7.302431 1.376093 6.856753 6.486262 19 C 8.127965 10.255585 6.472094 1.163149 8.968478 20 C 5.548386 7.778877 2.454813 5.389979 6.765629 21 C 6.433629 8.692770 3.724317 4.831484 7.614265 22 C 7.146340 9.399261 4.867690 3.508778 8.213960 23 C 7.079889 9.276818 5.075494 2.592391 8.043694 24 C 6.282641 8.422730 4.238720 3.510132 7.240186 25 C 5.466495 7.634812 2.858025 4.833092 6.560818 26 C 3.970479 4.236542 4.396730 11.259698 4.553495 27 C 4.302739 4.256869 5.161151 11.412798 4.605522 28 C 5.370640 4.787568 6.516201 12.722895 5.422549 29 C 6.071528 5.271227 7.188680 13.818818 6.119112 30 C 5.841235 5.250458 6.664542 13.701315 6.079299 31 C 4.860596 4.753975 5.332192 12.487254 5.347593 32 H 2.100277 2.150284 6.310790 9.501738 1.081547 33 H 3.231305 2.149673 6.098003 12.163909 3.146042 34 H 3.220334 4.959846 1.883495 8.088091 4.327513 35 H 5.083678 6.091978 3.317924 10.926097 6.120786 36 H 6.837855 8.880975 3.348658 7.721341 8.147738 37 H 6.795224 9.018890 4.065623 5.637397 8.007503 38 H 7.966394 10.206113 5.828415 3.488495 9.005251 39 H 6.557296 8.569890 4.881158 3.491465 7.384949 40 H 5.086929 7.130992 2.510434 5.649562 6.148269 41 H 4.084763 4.315097 4.907273 10.598838 4.391767 42 H 7.009729 5.978380 8.265160 14.817332 6.928569 43 H 6.645926 5.945734 7.426262 14.618495 6.865294 44 H 3.260385 3.971236 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583723 6.565428 47 H 6.613384 7.834642 3.474053 10.542408 7.680086 48 H 6.031491 6.810633 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609503 4.329699 4.227930 3.662465 4.346790 19 C 10.259313 8.881905 8.854029 8.890794 9.230502 20 C 7.305627 5.296645 5.227194 4.916818 5.465514 21 C 8.280695 6.320734 6.463675 6.130272 6.765417 22 C 9.149067 7.396790 7.524681 7.324620 7.873631 23 C 9.148679 7.595590 7.557668 7.515908 7.905022 24 C 8.275244 6.769637 6.534991 6.570470 6.833009 25 C 7.311242 5.579249 5.285943 5.210500 5.525367 26 C 3.187473 2.502562 1.520227 2.534744 3.002295 27 C 3.547430 3.557402 2.528983 3.631941 3.689080 28 C 4.179703 4.690365 3.804121 4.784724 4.699756 29 C 4.498676 5.047432 4.346545 5.135824 5.140765 30 C 4.214217 4.366171 3.844328 4.425914 4.669254 31 C 3.565260 3.092215 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519116 4.804051 5.818804 34 H 4.338182 2.656878 1.921419 2.480037 3.058312 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077961 5.685120 5.841081 4.953382 5.698567 37 H 8.522951 6.465623 6.754548 6.299399 7.053923 38 H 9.981542 8.251856 8.484849 8.258925 8.859730 39 H 8.529379 7.239240 6.882669 7.046280 7.166821 40 H 6.775808 5.112822 4.579418 4.582286 4.737602 41 H 3.843120 3.799799 2.721869 3.875350 3.838895 42 H 5.323021 6.092463 5.430840 6.189788 6.112515 43 H 4.883191 5.049013 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207846 6.707902 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934002 12.646731 9.046244 31 C 4.513044 6.827971 6.574229 11.410095 7.713691 32 H 6.742782 7.899968 7.000938 8.754357 7.067402 33 H 5.678765 7.567947 7.152585 11.175943 7.999194 34 H 2.422469 4.141951 3.118420 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048182 9.605934 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364406 5.084675 4.956137 9.801101 6.064949 45 H 2.554751 3.868036 3.482118 8.045068 4.412433 46 H 2.756353 4.800021 4.171414 8.521414 5.053213 47 H 2.703748 4.533897 4.422267 9.434096 5.598105 48 H 3.435149 5.727509 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002743 8.953859 7.854225 6.653589 27 C 8.631972 9.526704 9.276599 8.065689 6.996281 28 C 10.018287 10.911252 10.636135 9.404692 8.362119 29 C 10.782684 11.776751 11.628587 10.451174 9.325314 30 C 10.267722 11.364905 11.380586 10.295874 9.077237 31 C 8.911594 10.035212 10.113274 9.079625 7.826267 32 H 7.823565 8.251856 7.974949 7.226926 6.743098 33 H 9.005265 9.959607 10.014578 9.120687 8.074661 34 H 5.036441 5.925840 5.772513 4.664965 3.476277 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315494 6.349727 42 H 11.861391 12.843082 12.665591 11.468475 10.366054 43 H 11.001886 12.151930 12.250625 11.211187 9.959049 44 H 7.010643 8.165498 8.485960 7.726755 6.498280 45 H 5.331501 6.429974 6.739193 6.040893 4.859238 46 H 6.417606 7.396498 7.258848 6.092119 4.864804 47 H 6.812386 7.961399 8.093383 7.110755 5.799132 48 H 7.819727 8.912243 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075297 33 H 3.018902 3.481515 3.849919 3.845891 3.420912 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273264 9.076834 10.449943 11.100028 10.460155 38 H 9.978318 10.545627 11.931046 12.767692 12.311536 39 H 8.080988 8.106289 9.389789 10.528988 10.516380 40 H 5.844078 6.074348 7.418294 8.428346 8.269190 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330380 3.686409 4.788433 5.494093 5.260589 47 H 4.010217 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954914 4.911317 0.000000 35 H 2.820580 7.100366 4.726620 3.485011 0.000000 36 H 7.826837 8.702818 8.494192 5.181381 5.218363 37 H 9.080475 8.285126 9.183376 5.565421 6.814447 38 H 10.967228 8.999741 10.797590 6.948142 8.936908 39 H 9.378617 7.280332 9.397975 4.963873 8.061431 40 H 7.076258 6.399037 7.495893 2.707361 5.603927 41 H 3.371094 5.068173 4.058585 3.174317 4.530463 42 H 3.392060 7.764020 4.608194 6.933761 6.070017 43 H 2.137565 7.881425 3.954692 6.553470 4.571055 44 H 2.792005 5.162236 2.694247 3.639105 2.571644 45 H 4.094198 4.606678 3.797308 2.549807 3.052568 46 H 4.261730 7.299518 6.146601 2.623856 3.063630 47 H 4.435728 8.523278 6.748376 3.873244 2.518947 48 H 3.082649 7.767278 5.619033 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963164 4.306347 0.000000 40 H 4.756254 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737225 9.999355 7.254165 5.385820 42 H 11.086353 12.184570 13.838439 11.504229 9.449550 43 H 9.710700 11.110916 13.067727 11.483649 9.191324 44 H 5.971075 7.013198 8.966924 8.252854 6.073569 45 H 4.767255 5.424383 7.242447 6.626214 4.571445 46 H 5.816235 6.863618 8.427881 6.311738 3.970344 47 H 5.433837 7.013323 8.901900 7.516232 5.117638 48 H 6.732680 8.112855 9.909471 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524537 6.458490 6.095849 4.759806 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371240037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827330419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2771 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003251 -0.000002096 2 9 -0.000000455 -0.000001529 -0.000000856 3 9 0.000002304 0.000003059 0.000001455 4 8 0.000000663 0.000000826 0.000000387 5 7 -0.000002049 0.000000656 0.000000889 6 7 -0.000002366 0.000001495 0.000001587 7 7 -0.000002896 0.000002256 0.000002161 8 7 0.000000455 -0.000000979 -0.000000751 9 7 -0.000000076 0.000001737 0.000001075 10 6 -0.000002861 0.000002420 0.000002303 11 6 -0.000002448 0.000001449 0.000001617 12 6 -0.000001537 -0.000000456 0.000000095 13 6 0.000000239 -0.000000096 -0.000000129 14 6 0.000000803 -0.000001336 -0.000001032 15 6 0.000002486 -0.000001043 -0.000001275 16 6 0.000000335 -0.000001664 -0.000001263 17 6 -0.000000527 -0.000002794 -0.000001744 18 6 -0.000000025 -0.000001578 -0.000001077 19 6 0.000000128 0.000001011 0.000000901 20 6 -0.000000020 -0.000000926 -0.000000481 21 6 -0.000000875 -0.000001329 -0.000000747 22 6 -0.000000852 -0.000000690 -0.000000266 23 6 -0.000000096 0.000000494 0.000000291 24 6 0.000000748 0.000000946 0.000000355 25 6 0.000000729 0.000000257 -0.000000021 26 6 0.000000514 0.000000374 0.000000092 27 6 0.000001344 0.000001527 0.000000621 28 6 0.000001638 0.000001911 0.000000904 29 6 0.000001286 0.000001207 0.000000484 30 6 0.000000612 0.000000020 -0.000000157 31 6 0.000000243 -0.000000396 -0.000000285 32 1 -0.000003152 0.000003155 0.000002837 33 1 -0.000002335 0.000000850 0.000001151 34 1 0.000000582 0.000000468 0.000000247 35 1 0.000000387 -0.000001984 -0.000001429 36 1 -0.000000770 -0.000003500 -0.000002111 37 1 -0.000001460 -0.000002240 -0.000001143 38 1 -0.000001436 -0.000001077 -0.000000336 39 1 0.000001373 0.000001821 0.000000888 40 1 0.000001337 0.000000647 0.000000091 41 1 0.000001576 0.000002101 0.000000994 42 1 0.000001556 0.000001545 0.000000652 43 1 0.000000268 -0.000000577 -0.000000450 44 1 -0.000001924 -0.000001013 -0.000000266 45 1 -0.000001796 -0.000000689 -0.000000009 46 1 0.000002858 -0.000000341 -0.000000935 47 1 0.000002889 -0.000001918 -0.000001978 48 1 0.000002789 -0.000000827 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000031 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 119 DE= -7.91D-11 DEPred=-8.38D-12 R= 9.45D+00 Trust test= 9.45D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.73973319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. 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 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 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0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.387849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980037 6.701042 2 9 0 -2.023376 10.794025 2.825018 3 9 0 2.453631 9.489752 0.045724 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151009 5.101073 6 7 0 2.099159 10.864260 5.943961 7 7 0 2.720104 12.465433 4.470023 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815259 4.274200 11.918045 10 6 0 3.051923 11.679437 5.526757 11 6 0 1.474353 12.097753 4.227890 12 6 0 -0.145479 10.401976 5.141274 13 6 0 -0.085827 9.166864 4.199560 14 6 0 -1.387691 8.318527 4.368459 15 6 0 -1.373735 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295587 8.058543 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745696 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089185 6.422537 10.051706 22 6 0 0.858099 5.860029 10.892432 23 6 0 2.036348 5.324093 10.351617 24 6 0 2.254304 5.358990 8.967167 25 6 0 1.297608 5.920745 8.135307 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197641 9.329745 2.026558 28 6 0 1.341936 9.809632 0.732620 29 6 0 0.382601 10.608165 0.125781 30 6 0 -0.760671 10.930800 0.851132 31 6 0 -0.902509 10.449401 2.143535 32 1 0 4.019779 11.711747 6.008374 33 1 0 0.825625 12.483192 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121464 36 1 0 -2.739454 7.102571 8.976082 37 1 0 -0.985679 6.857080 10.482779 38 1 0 0.698377 5.840212 11.965566 39 1 0 3.167638 4.944053 8.553196 40 1 0 1.457867 5.943454 7.062753 41 1 0 1.969173 8.714699 2.472976 42 1 0 0.530393 10.966646 -0.887194 43 1 0 -1.543316 11.551548 0.427778 44 1 0 -0.972226 11.058488 4.867399 45 1 0 -0.283423 10.075673 6.173362 46 1 0 -0.493026 6.482793 3.647101 47 1 0 -2.268687 6.487753 3.597696 48 1 0 -1.344301 7.409093 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869596 5.494339 2.822013 0.000000 6 N 5.903548 5.169916 6.066639 3.049076 1.349048 7 N 7.600613 5.291526 5.338548 4.400527 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341736 9 N 9.345731 12.620654 13.038711 8.928112 10.060442 10 C 7.186173 5.817388 5.932486 3.982871 2.080086 11 C 6.561672 3.987714 5.025053 3.737051 1.345318 12 C 4.052623 3.007531 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744856 3.805213 5.650134 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282368 19 C 8.185282 11.505858 12.148090 7.894877 9.063122 20 C 3.980492 7.581793 9.431819 4.690863 5.974307 21 C 4.701271 8.664643 10.770023 6.003684 6.946035 22 C 6.075833 9.885868 11.548666 6.882474 7.847680 23 C 6.760517 10.151414 11.123770 6.684768 7.900952 24 C 6.290485 9.250089 9.833365 5.536756 7.061159 25 C 4.973158 7.935802 8.917149 4.407175 6.050386 26 C 5.253349 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645233 3.575219 28 C 7.601750 4.083195 1.345368 4.031754 4.576939 29 C 7.845738 3.620655 2.355084 4.944346 5.053954 30 C 6.922778 2.347202 3.613452 4.795263 4.638891 31 C 5.590265 1.356291 4.072519 3.683151 3.632075 32 H 7.976570 6.891712 6.553111 4.702680 3.121996 33 H 6.739745 3.371360 4.819684 4.225097 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672812 11.300085 6.506779 7.189639 38 H 6.778053 10.746992 12.588991 7.901557 8.687681 39 H 7.115988 9.694370 9.672138 5.731794 7.401231 40 H 4.910687 7.321577 7.925053 3.572345 5.577220 41 H 6.562664 4.515304 2.593638 2.245984 3.690956 42 H 8.884602 4.509107 2.598153 5.988993 6.016778 43 H 7.363398 2.559503 4.513596 5.765325 5.376938 44 H 4.115155 2.312181 6.119312 3.364116 2.073144 45 H 3.468120 3.841208 6.736669 2.722465 2.044615 46 H 4.222895 4.648065 5.540262 2.598877 5.137940 47 H 3.519453 4.381916 6.627880 3.930628 5.937805 48 H 4.645585 3.478849 4.927514 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373326 0.000000 9 N 9.058894 11.125138 7.617773 0.000000 10 C 1.321489 1.358154 5.688582 9.811665 0.000000 11 C 2.203812 1.321254 5.611516 11.217232 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270818 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829590 3.157885 10.329807 6.703240 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975134 7.989155 2.304894 7.760506 7.295624 18 C 5.184265 7.302430 1.376093 6.856753 6.486262 19 C 8.127966 10.255589 6.472094 1.163149 8.968482 20 C 5.548386 7.778878 2.454813 5.389979 6.765630 21 C 6.433609 8.692749 3.724314 4.831485 7.614245 22 C 7.146323 9.399243 4.867688 3.508779 8.213942 23 C 7.079889 9.276821 5.075494 2.592391 8.043697 24 C 6.282662 8.422755 4.238721 3.510132 7.240211 25 C 5.466518 7.634837 2.858027 4.833092 6.560845 26 C 3.970475 4.236542 4.396730 11.259696 4.553492 27 C 4.302733 4.256871 5.161151 11.412798 4.605519 28 C 5.370633 4.787568 6.516201 12.722895 5.422543 29 C 6.071521 5.271223 7.188680 13.818818 6.119104 30 C 5.841229 5.250453 6.664542 13.701314 6.079292 31 C 4.860592 4.753972 5.332190 12.487252 5.347589 32 H 2.100277 2.150284 6.310794 9.501744 1.081547 33 H 3.231305 2.149673 6.098004 12.163911 3.146041 34 H 3.220335 4.959853 1.883494 8.088090 4.327517 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837853 8.880970 3.348658 7.721339 8.147736 37 H 6.795188 9.018852 4.065618 5.637398 8.007466 38 H 7.966366 10.206082 5.828412 3.488495 9.005220 39 H 6.557332 8.569932 4.881161 3.491465 7.384992 40 H 5.086972 7.131038 2.510439 5.649563 6.148317 41 H 4.084758 4.315102 4.907274 10.598839 4.391765 42 H 7.009721 5.978375 8.265160 14.817332 6.928561 43 H 6.645921 5.945728 7.426261 14.618493 6.865287 44 H 3.260386 3.971234 4.055447 10.893033 4.124816 45 H 2.520157 4.199225 2.741641 9.135516 3.756952 46 H 5.585001 6.840569 2.961149 9.583721 6.565430 47 H 6.613384 7.834644 3.474054 10.542410 7.680088 48 H 6.031488 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158654 4.731509 4.782190 3.914760 4.692839 18 C 6.609501 4.329695 4.227928 3.662465 4.346791 19 C 10.259315 8.881902 8.854027 8.890794 9.230501 20 C 7.305627 5.296641 5.227192 4.916818 5.465514 21 C 8.280675 6.320716 6.463664 6.130269 6.765420 22 C 9.149049 7.396774 7.524672 7.324617 7.873633 23 C 9.148680 7.595586 7.557666 7.515907 7.905021 24 C 8.275264 6.769646 6.534997 6.570472 6.833006 25 C 7.311264 5.579261 5.285951 5.210502 5.525363 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179706 4.690363 3.804121 4.784725 4.699759 29 C 4.498676 5.047430 4.346545 5.135825 5.140767 30 C 4.214215 4.366170 3.844328 4.425914 4.669256 31 C 3.565259 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519122 4.804053 5.818810 34 H 4.338189 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953382 5.698570 37 H 8.522914 6.465593 6.754530 6.299393 7.053927 38 H 9.981513 8.251833 8.484836 8.258920 8.859734 39 H 8.529414 7.239259 6.882681 7.046284 7.166816 40 H 6.775849 5.112848 4.579436 4.582291 4.737594 41 H 3.843127 3.799799 2.721869 3.875351 3.838897 42 H 5.323021 6.092462 5.430839 6.189788 6.112518 43 H 4.883187 5.049011 4.694394 5.099570 5.382870 44 H 2.734007 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.934000 12.646729 9.046243 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742784 7.899968 7.000940 8.754363 7.067405 33 H 5.678764 7.567940 7.152581 11.175945 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611423 2.941766 37 H 4.824614 2.747241 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882315 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826043 44 H 3.364403 5.084668 4.956131 9.801098 6.064944 45 H 2.554750 3.868030 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171414 8.521412 5.053212 47 H 2.703750 4.533902 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953857 7.854232 6.653597 27 C 8.631963 9.526696 9.276599 8.065698 6.996291 28 C 10.018278 10.911245 10.636135 9.404701 8.362128 29 C 10.782674 11.776743 11.628586 10.451182 9.325323 30 C 10.267711 11.364895 11.380584 10.295881 9.077244 31 C 8.911583 10.035202 10.113272 9.079631 7.826274 32 H 7.823545 8.251840 7.974954 7.226955 6.743127 33 H 9.005244 9.959589 10.014578 9.120706 8.074681 34 H 5.036431 5.925832 5.772511 4.664971 3.476286 35 H 6.797581 8.063922 8.384218 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289402 4.289695 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315504 6.349738 42 H 11.861381 12.843073 12.665591 11.468483 10.366063 43 H 11.001875 12.151920 12.250623 11.211193 9.959056 44 H 7.010624 8.165482 8.485956 7.726763 6.498290 45 H 5.331481 6.429957 6.739189 6.040902 4.859250 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961407 8.093385 7.110750 5.799127 48 H 7.819728 8.912243 8.891408 7.766870 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522108 5.430769 6.214697 7.003703 7.075289 33 H 3.018909 3.481526 3.849929 3.845896 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273246 9.076818 10.449927 11.100011 10.460136 38 H 9.978305 10.545615 11.931033 12.767678 12.311521 39 H 8.081002 8.106305 9.389806 10.529003 10.516393 40 H 5.844096 6.074368 7.418313 8.428363 8.269206 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023862 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010217 4.749824 5.681562 6.005108 5.436763 48 H 2.665498 3.207391 3.968316 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384310 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954917 4.911324 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826835 8.702817 8.494183 5.181379 5.218364 37 H 9.080456 8.285089 9.183340 5.565406 6.814439 38 H 10.967213 8.999710 10.797562 6.948130 8.936903 39 H 9.378630 7.280380 9.398008 4.963885 8.061435 40 H 7.076273 6.399087 7.495930 2.707382 5.603933 41 H 3.371094 5.068168 4.058597 3.174319 4.530463 42 H 3.392060 7.764010 4.608199 6.933762 6.070016 43 H 2.137565 7.881417 3.954690 6.553470 4.571053 44 H 2.792003 5.162236 2.694243 3.639105 2.571643 45 H 4.094197 4.606680 3.797306 2.549807 3.052570 46 H 4.261733 7.299519 6.146610 2.623855 3.063630 47 H 4.435729 8.523279 6.748380 3.873244 2.518946 48 H 3.082651 7.767275 5.619039 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756247 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737210 9.999344 7.254182 5.385841 42 H 11.086352 12.184552 13.838425 11.504245 9.449568 43 H 9.710697 11.110897 13.067712 11.483661 9.191339 44 H 5.971068 7.013167 8.966901 8.252871 6.073591 45 H 4.767249 5.424350 7.242423 6.626232 4.571470 46 H 5.816236 6.863621 8.427883 6.311731 3.970333 47 H 5.433843 7.013336 8.901912 7.516224 5.117625 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524542 6.458495 6.095853 4.759806 4.397126 47 H 4.917696 6.928895 6.018020 4.917782 4.842365 48 H 3.562237 5.191768 4.590870 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372036239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828126588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003194 -0.000002064 2 9 -0.000000494 -0.000001511 -0.000000912 3 9 0.000002344 0.000003047 0.000001446 4 8 0.000000662 0.000000842 0.000000405 5 7 -0.000002104 0.000000761 0.000001161 6 7 -0.000002447 0.000001476 0.000001373 7 7 -0.000002845 0.000002468 0.000002291 8 7 0.000000354 -0.000000984 -0.000000707 9 7 -0.000000021 0.000001674 0.000001130 10 6 -0.000002826 0.000002320 0.000002343 11 6 -0.000002551 0.000001061 0.000001369 12 6 -0.000001402 -0.000000244 0.000000174 13 6 0.000000147 -0.000000085 -0.000000103 14 6 0.000000826 -0.000001252 -0.000001100 15 6 0.000002435 -0.000001101 -0.000001334 16 6 0.000000538 -0.000001802 -0.000001154 17 6 -0.000000386 -0.000002833 -0.000001719 18 6 0.000000038 -0.000001561 -0.000001172 19 6 -0.000000045 0.000001166 0.000000744 20 6 -0.000000072 -0.000000877 -0.000000621 21 6 -0.000000825 -0.000001385 -0.000000704 22 6 -0.000000847 -0.000000717 -0.000000257 23 6 -0.000000010 0.000000430 0.000000301 24 6 0.000000744 0.000000955 0.000000455 25 6 0.000000712 0.000000306 -0.000000003 26 6 0.000000631 0.000000325 0.000000075 27 6 0.000001237 0.000001507 0.000000747 28 6 0.000001650 0.000001908 0.000000854 29 6 0.000001271 0.000001200 0.000000470 30 6 0.000000528 0.000000034 -0.000000089 31 6 0.000000310 -0.000000404 -0.000000325 32 1 -0.000003132 0.000003161 0.000002864 33 1 -0.000002335 0.000000893 0.000001116 34 1 0.000000577 0.000000521 0.000000130 35 1 0.000000414 -0.000002007 -0.000001417 36 1 -0.000000836 -0.000003484 -0.000002104 37 1 -0.000001479 -0.000002278 -0.000001129 38 1 -0.000001445 -0.000001099 -0.000000372 39 1 0.000001364 0.000001856 0.000000891 40 1 0.000001356 0.000000654 0.000000127 41 1 0.000001592 0.000002096 0.000001003 42 1 0.000001568 0.000001551 0.000000632 43 1 0.000000271 -0.000000574 -0.000000449 44 1 -0.000001877 -0.000001050 -0.000000193 45 1 -0.000001805 -0.000000701 -0.000000064 46 1 0.000002879 -0.000000338 -0.000000926 47 1 0.000002901 -0.000001903 -0.000001967 48 1 0.000002787 -0.000000828 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003484 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 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 120 DE= 4.27D-11 DEPred=-5.39D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.65153786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09635 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 0.00000 0.00000 -0.00000 -0.00000 -1.56358 D15 2.57987 0.00000 0.00000 -0.00000 -0.00000 2.57987 D16 0.53034 -0.00000 0.00000 -0.00000 -0.00000 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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-0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.837468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701043 2 9 0 -2.023376 10.794029 2.825017 3 9 0 2.453626 9.489743 0.045721 4 8 0 1.048727 8.394754 4.496552 5 7 0 1.085632 11.151009 5.101073 6 7 0 2.099160 10.864259 5.943965 7 7 0 2.720116 12.465422 4.470021 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815261 4.274204 11.918045 10 6 0 3.051929 11.679429 5.526760 11 6 0 1.474365 12.097745 4.227885 12 6 0 -0.145477 10.401979 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318532 4.368462 15 6 0 -1.373741 7.096060 3.443592 16 6 0 -1.518341 7.871266 5.796140 17 6 0 -2.201463 7.295585 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017583 4.745700 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089196 6.422514 10.051705 22 6 0 0.858088 5.860007 10.892431 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254317 5.359016 8.967170 25 6 0 1.297620 5.920770 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329742 2.026557 28 6 0 1.341932 9.809627 0.732617 29 6 0 0.382598 10.608160 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019783 11.711738 6.008380 33 1 0 0.825641 12.483184 3.454274 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739456 7.102567 8.976081 37 1 0 -0.985700 6.857037 10.482777 38 1 0 0.698358 5.840171 11.965563 39 1 0 3.167660 4.944099 8.553200 40 1 0 1.457887 5.943496 7.062758 41 1 0 1.969169 8.714695 2.472974 42 1 0 0.530389 10.966638 -0.887199 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972222 11.058495 4.867398 45 1 0 -0.283422 10.075678 6.173362 46 1 0 -0.493031 6.482797 3.647100 47 1 0 -2.268692 6.487758 3.597701 48 1 0 -1.344309 7.409097 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869599 5.494342 2.822011 0.000000 6 N 5.903550 5.169919 6.066648 3.049076 1.349048 7 N 7.600618 5.291532 5.338549 4.400520 2.190307 8 N 2.553942 5.228354 7.399420 2.732606 4.341734 9 N 9.345731 12.620656 13.038711 8.928114 10.060439 10 C 7.186175 5.817393 5.932493 3.982868 2.080086 11 C 6.561679 3.987719 5.025049 3.737043 1.345318 12 C 4.052629 3.007532 5.792423 2.422961 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650131 2.943413 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866509 18 C 2.542094 6.307699 8.759632 4.032416 5.282369 19 C 8.185282 11.505860 12.148089 7.894878 9.063119 20 C 3.980493 7.581795 9.431818 4.690864 5.974307 21 C 4.701270 8.664653 10.770030 6.003693 6.946052 22 C 6.075833 9.885877 11.548673 6.882482 7.847694 23 C 6.760518 10.151417 11.123769 6.684769 7.900950 24 C 6.290487 9.250084 9.833356 5.536748 7.061141 25 C 4.973159 7.935797 8.917139 4.407166 6.050366 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031753 4.576942 29 C 7.845740 3.620655 2.355084 4.944346 5.053959 30 C 6.922780 2.347202 3.613452 4.795263 4.638895 31 C 5.590268 1.356292 4.072519 3.683150 3.632079 32 H 7.976571 6.891717 6.553123 4.702678 3.121997 33 H 6.739755 3.371365 4.819674 4.225087 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007185 6.785048 37 H 4.427605 8.672829 11.300099 6.506794 7.189670 38 H 6.778052 10.747005 12.589002 7.901569 8.687704 39 H 7.115990 9.694360 9.672121 5.731780 7.401200 40 H 4.910690 7.321565 7.925035 3.572324 5.577183 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509107 2.598153 5.988992 6.016783 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312182 6.119312 3.364116 2.073144 45 H 3.468125 3.841208 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540257 2.598878 5.137938 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645581 3.478846 4.927513 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058889 11.125128 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811655 0.000000 11 C 2.203812 1.321254 5.611512 11.217226 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157887 10.329809 6.703239 16 C 4.697464 6.389788 1.303871 8.880534 5.955001 17 C 5.975135 7.989159 2.304894 7.760506 7.295625 18 C 5.184263 7.302429 1.376093 6.856753 6.486259 19 C 8.127960 10.255579 6.472094 1.163149 8.968472 20 C 5.548383 7.778874 2.454813 5.389979 6.765625 21 C 6.433625 8.692765 3.724316 4.831485 7.614260 22 C 7.146336 9.399256 4.867690 3.508779 8.213954 23 C 7.079884 9.276813 5.075494 2.592391 8.043689 24 C 6.282638 8.422727 4.238720 3.510132 7.240181 25 C 5.466492 7.634809 2.858025 4.833092 6.560815 26 C 3.970479 4.236543 4.396730 11.259697 4.553496 27 C 4.302739 4.256870 5.161150 11.412798 4.605523 28 C 5.370641 4.787570 6.516201 12.722895 5.422551 29 C 6.071529 5.271229 7.188680 13.818818 6.119113 30 C 5.841236 5.250460 6.664542 13.701315 6.079300 31 C 4.860596 4.753977 5.332191 12.487254 5.347594 32 H 2.100277 2.150284 6.310787 9.501731 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220332 4.959845 1.883494 8.088091 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837855 8.880976 3.348658 7.721341 8.147738 37 H 6.795219 9.018885 4.065623 5.637397 8.007498 38 H 7.966389 10.206107 5.828415 3.488495 9.005244 39 H 6.557294 8.569887 4.881159 3.491465 7.384945 40 H 5.086928 7.130991 2.510435 5.649563 6.148267 41 H 4.084764 4.315098 4.907273 10.598839 4.391768 42 H 7.009730 5.978382 8.265160 14.817332 6.928571 43 H 6.645927 5.945736 7.426262 14.618494 6.865295 44 H 3.260385 3.971235 4.055450 10.893035 4.124816 45 H 2.520155 4.199225 2.741642 9.135518 3.756951 46 H 5.585001 6.840564 2.961152 9.583725 6.565428 47 H 6.613383 7.834642 3.474054 10.542411 7.680086 48 H 6.031491 6.810634 4.159029 11.274094 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731515 4.782192 3.914760 4.692837 18 C 6.609502 4.329699 4.227930 3.662465 4.346791 19 C 10.259309 8.881903 8.854028 8.890795 9.230503 20 C 7.305625 5.296644 5.227194 4.916818 5.465515 21 C 8.280692 6.320732 6.463674 6.130272 6.765418 22 C 9.149063 7.396788 7.524680 7.324619 7.873632 23 C 9.148676 7.595588 7.557667 7.515908 7.905023 24 C 8.275241 6.769636 6.534991 6.570471 6.833011 25 C 7.311240 5.579249 5.285943 5.210500 5.525368 26 C 3.187474 2.502562 1.520227 2.534744 3.002295 27 C 3.547431 3.557402 2.528983 3.631941 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699756 29 C 4.498678 5.047432 4.346545 5.135824 5.140764 30 C 4.214218 4.366171 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804051 5.818805 34 H 4.338181 2.656877 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077962 5.685121 5.841081 4.953382 5.698567 37 H 8.522947 6.465621 6.754546 6.299399 7.053924 38 H 9.981537 8.251853 8.484848 8.258924 8.859731 39 H 8.529377 7.239239 6.882669 7.046281 7.166823 40 H 6.775807 5.112823 4.579419 4.582287 4.737603 41 H 3.843120 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092463 5.430839 6.189788 6.112514 43 H 4.883193 5.049012 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410095 7.713691 32 H 6.742781 7.899967 7.000935 8.754350 7.067398 33 H 5.678765 7.567948 7.152584 11.175940 7.999192 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241522 9.657875 6.846729 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364407 5.084677 4.956137 9.801100 6.064949 45 H 2.554751 3.868037 3.482117 8.045067 4.412432 46 H 2.756353 4.800020 4.171414 8.521416 5.053214 47 H 2.703748 4.533897 4.422267 9.434099 5.598106 48 H 3.435149 5.727508 5.398276 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970261 9.002742 8.953858 7.854225 6.653589 27 C 8.631971 9.526703 9.276599 8.065690 6.996282 28 C 10.018286 10.911252 10.636135 9.404693 8.362119 29 C 10.782683 11.776751 11.628587 10.451175 9.325315 30 C 10.267721 11.364904 11.380585 10.295874 9.077237 31 C 8.911593 10.035211 10.113274 9.079625 7.826267 32 H 7.823559 8.251850 7.974942 7.226921 6.743094 33 H 9.005262 9.959604 10.014575 9.120685 8.074660 34 H 5.036440 5.925839 5.772512 4.664965 3.476277 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315495 6.349728 42 H 11.861390 12.843081 12.665591 11.468476 10.366055 43 H 11.001884 12.151929 12.250625 11.211187 9.959049 44 H 7.010641 8.165497 8.485959 7.726755 6.498280 45 H 5.331499 6.429972 6.739192 6.040892 4.859238 46 H 6.417607 7.396499 7.258850 6.092121 4.864805 47 H 6.812388 7.961401 8.093385 7.110757 5.799134 48 H 7.819728 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003714 7.075299 33 H 3.018903 3.481515 3.849919 3.845892 3.420914 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588567 10.018197 9.197053 37 H 8.273262 9.076833 10.449942 11.100027 10.460153 38 H 9.978317 10.545626 11.931045 12.767691 12.311534 39 H 8.080989 8.106290 9.389790 10.528989 10.516380 40 H 5.844079 6.074349 7.418295 8.428347 8.269191 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684564 6.107404 5.411576 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010217 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954912 4.911316 0.000000 35 H 2.820580 7.100366 4.726621 3.485011 0.000000 36 H 7.826837 8.702817 8.494193 5.181381 5.218363 37 H 9.080473 8.285120 9.183373 5.565420 6.814445 38 H 10.967226 8.999733 10.797586 6.948141 8.936907 39 H 9.378618 7.280328 9.397974 4.963873 8.061431 40 H 7.076259 6.399035 7.495893 2.707362 5.603928 41 H 3.371094 5.068173 4.058585 3.174317 4.530463 42 H 3.392060 7.764023 4.608195 6.933762 6.070017 43 H 2.137565 7.881427 3.954693 6.553470 4.571054 44 H 2.792004 5.162236 2.694247 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549808 3.052567 46 H 4.261730 7.299517 6.146602 2.623858 3.063630 47 H 4.435728 8.523278 6.748377 3.873245 2.518947 48 H 3.082649 7.767278 5.619034 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962364 2.478616 0.000000 41 H 8.189048 8.737224 9.999355 7.254166 5.385821 42 H 11.086353 12.184568 13.838438 11.504230 9.449552 43 H 9.710700 11.110914 13.067726 11.483649 9.191325 44 H 5.971077 7.013196 8.966922 8.252854 6.073570 45 H 4.767256 5.424381 7.242445 6.626214 4.571446 46 H 5.816234 6.863618 8.427882 6.311740 3.970346 47 H 5.433836 7.013324 8.901902 7.516235 5.117640 48 H 6.732680 8.112855 9.909472 8.021027 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540849 7.162933 6.064428 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759806 4.397127 47 H 4.917695 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191764 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371520559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827610953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1275 218. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000142 -0.000003260 -0.000002075 2 9 -0.000000467 -0.000001521 -0.000000870 3 9 0.000002299 0.000003061 0.000001466 4 8 0.000000681 0.000000833 0.000000360 5 7 -0.000002117 0.000000649 0.000000903 6 7 -0.000002301 0.000001443 0.000001676 7 7 -0.000002936 0.000002172 0.000002268 8 7 0.000000497 -0.000000988 -0.000000803 9 7 -0.000000042 0.000001713 0.000001107 10 6 -0.000002853 0.000002517 0.000002181 11 6 -0.000002357 0.000001524 0.000001527 12 6 -0.000001551 -0.000000451 0.000000093 13 6 0.000000218 -0.000000130 -0.000000103 14 6 0.000000817 -0.000001337 -0.000001021 15 6 0.000002468 -0.000001050 -0.000001284 16 6 0.000000273 -0.000001633 -0.000001313 17 6 -0.000000529 -0.000002791 -0.000001759 18 6 -0.000000103 -0.000001582 -0.000000959 19 6 -0.000000013 0.000001102 0.000000773 20 6 -0.000000021 -0.000000916 -0.000000503 21 6 -0.000000844 -0.000001350 -0.000000687 22 6 -0.000000782 -0.000000721 -0.000000294 23 6 -0.000000073 0.000000477 0.000000310 24 6 0.000000754 0.000000928 0.000000461 25 6 0.000000769 0.000000238 -0.000000004 26 6 0.000000536 0.000000358 0.000000106 27 6 0.000001372 0.000001512 0.000000610 28 6 0.000001631 0.000001924 0.000000876 29 6 0.000001292 0.000001200 0.000000494 30 6 0.000000615 0.000000021 -0.000000164 31 6 0.000000202 -0.000000364 -0.000000318 32 1 -0.000003186 0.000003136 0.000002839 33 1 -0.000002352 0.000000851 0.000001150 34 1 0.000000565 0.000000474 0.000000238 35 1 0.000000398 -0.000001987 -0.000001426 36 1 -0.000000765 -0.000003495 -0.000002130 37 1 -0.000001461 -0.000002230 -0.000001144 38 1 -0.000001433 -0.000001063 -0.000000366 39 1 0.000001348 0.000001822 0.000000886 40 1 0.000001334 0.000000639 0.000000066 41 1 0.000001583 0.000002094 0.000001003 42 1 0.000001557 0.000001544 0.000000659 43 1 0.000000271 -0.000000580 -0.000000446 44 1 -0.000001919 -0.000001012 -0.000000255 45 1 -0.000001795 -0.000000695 0.000000018 46 1 0.000002874 -0.000000346 -0.000000930 47 1 0.000002897 -0.000001909 -0.000001975 48 1 0.000002790 -0.000000823 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000037 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= -3.55D-11 DEPred=-4.84D-12 R= 7.33D+00 Trust test= 7.33D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.95144093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.015033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023376 10.794022 2.825017 3 9 0 2.453635 9.489757 0.045727 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085626 11.151009 5.101073 6 7 0 2.099159 10.864259 5.943959 7 7 0 2.720098 12.465438 4.470025 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815258 4.274199 11.918044 10 6 0 3.051920 11.679440 5.526756 11 6 0 1.474348 12.097757 4.227892 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387691 8.318525 4.368458 15 6 0 -1.373733 7.096053 3.443589 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201461 7.295588 8.058543 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017580 4.745695 11.214966 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089179 6.422548 10.051707 22 6 0 0.858104 5.860039 10.892433 23 6 0 2.036348 5.324091 10.351616 24 6 0 2.254298 5.358978 8.967165 25 6 0 1.297602 5.920733 8.135305 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732622 29 6 0 0.382604 10.608168 0.125783 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711751 6.008372 33 1 0 0.825617 12.483197 3.454287 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739453 7.102572 8.976082 37 1 0 -0.985668 6.857100 10.482780 38 1 0 0.698387 5.840231 11.965568 39 1 0 3.167628 4.944032 8.553193 40 1 0 1.457857 5.943433 7.062750 41 1 0 1.969175 8.714701 2.472977 42 1 0 0.530396 10.966649 -0.887193 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283423 10.075671 6.173363 46 1 0 -0.493024 6.482791 3.647101 47 1 0 -2.268685 6.487751 3.597694 48 1 0 -1.344297 7.409091 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494336 2.822014 0.000000 6 N 5.903547 5.169916 6.066634 3.049075 1.349048 7 N 7.600610 5.291525 5.338547 4.400531 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038711 8.928112 10.060443 10 C 7.186171 5.817387 5.932481 3.982872 2.080086 11 C 6.561668 3.987713 5.025054 3.737055 1.345318 12 C 4.052621 3.007532 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650136 2.943412 5.023781 16 C 1.736077 4.198232 7.173795 2.924519 4.245057 17 C 1.715362 6.297663 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282367 19 C 8.185281 11.505858 12.148089 7.894877 9.063123 20 C 3.980492 7.581792 9.431819 4.690863 5.974307 21 C 4.701271 8.664639 10.770019 6.003680 6.946027 22 C 6.075833 9.885865 11.548662 6.882470 7.847673 23 C 6.760517 10.151414 11.123770 6.684768 7.900952 24 C 6.290485 9.250092 9.833368 5.536759 7.061168 25 C 4.973157 7.935806 8.917153 4.407179 6.050395 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683151 3.632074 32 H 7.976569 6.891710 6.553105 4.702681 3.121996 33 H 6.739741 3.371358 4.819689 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785040 37 H 4.427606 8.672804 11.300078 6.506771 7.189623 38 H 6.778053 10.746987 12.588985 7.901551 8.687670 39 H 7.115987 9.694376 9.672145 5.731800 7.401245 40 H 4.910686 7.321583 7.925062 3.572355 5.577238 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363397 2.559503 4.513596 5.765325 5.376937 44 H 4.115152 2.312181 6.119311 3.364116 2.073144 45 H 3.468117 3.841209 6.736669 2.722465 2.044616 46 H 4.222897 4.648066 5.540265 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478849 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373329 0.000000 9 N 9.058896 11.125142 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811669 0.000000 11 C 2.203812 1.321254 5.611517 11.217235 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339005 2.937753 9.936378 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701948 6.829592 3.157885 10.329805 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975133 7.989153 2.304894 7.760505 7.295623 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127967 10.255593 6.472093 1.163149 8.968486 20 C 5.548387 7.778879 2.454813 5.389979 6.765632 21 C 6.433601 8.692741 3.724313 4.831485 7.614237 22 C 7.146316 9.399237 4.867687 3.508779 8.213936 23 C 7.079891 9.276825 5.075493 2.592391 8.043700 24 C 6.282672 8.422768 4.238722 3.510132 7.240225 25 C 5.466529 7.634850 2.858028 4.833092 6.560858 26 C 3.970472 4.236542 4.396730 11.259696 4.553491 27 C 4.302729 4.256871 5.161152 11.412797 4.605516 28 C 5.370628 4.787566 6.516202 12.722894 5.422539 29 C 6.071517 5.271221 7.188681 13.818817 6.119100 30 C 5.841226 5.250451 6.664542 13.701313 6.079289 31 C 4.860590 4.753971 5.332191 12.487252 5.347587 32 H 2.100277 2.150284 6.310796 9.501749 1.081547 33 H 3.231305 2.149673 6.098005 12.163913 3.146041 34 H 3.220335 4.959856 1.883494 8.088089 4.327519 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837852 8.880968 3.348658 7.721338 8.147734 37 H 6.795173 9.018835 4.065616 5.637398 8.007450 38 H 7.966354 10.206070 5.828411 3.488495 9.005208 39 H 6.557349 8.569954 4.881162 3.491464 7.385014 40 H 5.086993 7.131061 2.510441 5.649563 6.148340 41 H 4.084754 4.315103 4.907274 10.598838 4.391762 42 H 7.009717 5.978373 8.265161 14.817331 6.928556 43 H 6.645918 5.945725 7.426261 14.618492 6.865284 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741641 9.135515 3.756952 46 H 5.585000 6.840572 2.961148 9.583719 6.565431 47 H 6.613384 7.834645 3.474054 10.542409 7.680088 48 H 6.031486 6.810635 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609500 4.329693 4.227928 3.662465 4.346791 19 C 10.259317 8.881901 8.854026 8.890793 9.230500 20 C 7.305627 5.296640 5.227191 4.916818 5.465514 21 C 8.280666 6.320708 6.463660 6.130267 6.765421 22 C 9.149042 7.396768 7.524668 7.324615 7.873633 23 C 9.148682 7.595586 7.557665 7.515906 7.905020 24 C 8.275275 6.769652 6.535000 6.570473 6.833004 25 C 7.311274 5.579267 5.285955 5.210503 5.525361 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557400 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784726 4.699760 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214214 4.366169 3.844328 4.425914 4.669257 31 C 3.565258 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818812 34 H 4.338192 2.656878 1.921419 2.480037 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077951 5.685112 5.841078 4.953383 5.698571 37 H 8.522897 6.465580 6.754522 6.299390 7.053929 38 H 9.981501 8.251823 8.484830 8.258919 8.859735 39 H 8.529432 7.239268 6.882687 7.046285 7.166813 40 H 6.775868 5.112860 4.579445 4.582293 4.737590 41 H 3.843130 3.799798 2.721869 3.875352 3.838898 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883186 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500855 3.717118 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827967 6.574226 11.410093 7.713689 32 H 6.742785 7.899968 7.000941 8.754368 7.067408 33 H 5.678764 7.567937 7.152580 11.175946 7.999192 34 H 2.422469 4.141950 3.118418 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727792 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545657 9.826043 44 H 3.364402 5.084665 4.956129 9.801097 6.064943 45 H 2.554750 3.868028 3.482111 8.045063 4.412427 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533905 4.422271 9.434097 5.598109 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953857 7.854235 6.653601 27 C 8.631959 9.526692 9.276598 8.065701 6.996295 28 C 10.018274 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267707 11.364891 11.380583 10.295884 9.077248 31 C 8.911579 10.035198 10.113272 9.079634 7.826278 32 H 7.823538 8.251833 7.974958 7.226970 6.743142 33 H 9.005236 9.959582 10.014580 9.120715 8.074690 34 H 5.036427 5.925829 5.772510 4.664974 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289400 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577511 7.315508 6.349742 42 H 11.861377 12.843070 12.665590 11.468487 10.366067 43 H 11.001871 12.151917 12.250623 11.211196 9.959059 44 H 7.010616 8.165475 8.485955 7.726768 6.498295 45 H 5.331472 6.429950 6.739188 6.040907 4.859256 46 H 6.417608 7.396499 7.258845 6.092111 4.864795 47 H 6.812399 7.961409 8.093384 7.110747 5.799123 48 H 7.819728 8.912243 8.891407 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214692 7.003698 7.075286 33 H 3.018912 3.481530 3.849933 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273238 9.076811 10.449919 11.100003 10.460129 38 H 9.978299 10.545609 11.931027 12.767672 12.311516 39 H 8.081008 8.106312 9.389812 10.529010 10.516399 40 H 5.844104 6.074377 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330385 3.686416 4.788441 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954919 4.911327 0.000000 35 H 2.820579 7.100367 4.726618 3.485012 0.000000 36 H 7.826834 8.702816 8.494178 5.181379 5.218364 37 H 9.080449 8.285073 9.183323 5.565400 6.814437 38 H 10.967207 8.999698 10.797550 6.948125 8.936902 39 H 9.378636 7.280405 9.398024 4.963891 8.061437 40 H 7.076280 6.399112 7.495948 2.707393 5.603935 41 H 3.371094 5.068164 4.058602 3.174319 4.530464 42 H 3.392060 7.764004 4.608201 6.933763 6.070016 43 H 2.137565 7.881413 3.954689 6.553471 4.571053 44 H 2.792003 5.162236 2.694241 3.639105 2.571642 45 H 4.094197 4.606681 3.797305 2.549808 3.052571 46 H 4.261734 7.299519 6.146613 2.623855 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082652 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254189 5.385851 42 H 11.086352 12.184545 13.838419 11.504251 9.449575 43 H 9.710697 11.110890 13.067707 11.483667 9.191345 44 H 5.971065 7.013153 8.966891 8.252880 6.073602 45 H 4.767246 5.424336 7.242413 6.626241 4.571483 46 H 5.816237 6.863623 8.427884 6.311726 3.970328 47 H 5.433846 7.013341 8.901916 7.516218 5.117617 48 H 6.732685 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540847 7.162932 6.064427 1.773673 0.000000 46 H 3.524544 6.458498 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372296344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828386668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3502 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003185 -0.000002075 2 9 -0.000000469 -0.000001519 -0.000000910 3 9 0.000002354 0.000003040 0.000001443 4 8 0.000000683 0.000000841 0.000000442 5 7 -0.000002092 0.000000845 0.000001135 6 7 -0.000002451 0.000001510 0.000001402 7 7 -0.000002905 0.000002522 0.000002247 8 7 0.000000366 -0.000000977 -0.000000705 9 7 0.000000012 0.000001649 0.000001160 10 6 -0.000002791 0.000002227 0.000002388 11 6 -0.000002596 0.000000997 0.000001324 12 6 -0.000001381 -0.000000214 0.000000157 13 6 0.000000083 -0.000000088 -0.000000113 14 6 0.000000835 -0.000001216 -0.000001108 15 6 0.000002421 -0.000001122 -0.000001351 16 6 0.000000491 -0.000001811 -0.000001157 17 6 -0.000000302 -0.000002834 -0.000001763 18 6 0.000000045 -0.000001609 -0.000001079 19 6 -0.000000032 0.000001168 0.000000758 20 6 -0.000000075 -0.000000856 -0.000000676 21 6 -0.000000824 -0.000001391 -0.000000752 22 6 -0.000000938 -0.000000675 -0.000000222 23 6 0.000000021 0.000000411 0.000000293 24 6 0.000000743 0.000000963 0.000000378 25 6 0.000000671 0.000000336 0.000000019 26 6 0.000000651 0.000000311 0.000000043 27 6 0.000001214 0.000001505 0.000000770 28 6 0.000001641 0.000001913 0.000000860 29 6 0.000001281 0.000001189 0.000000464 30 6 0.000000513 0.000000036 -0.000000068 31 6 0.000000296 -0.000000405 -0.000000312 32 1 -0.000003103 0.000003165 0.000002880 33 1 -0.000002300 0.000000888 0.000001153 34 1 0.000000600 0.000000512 0.000000118 35 1 0.000000423 -0.000002010 -0.000001415 36 1 -0.000000854 -0.000003475 -0.000002102 37 1 -0.000001478 -0.000002300 -0.000001126 38 1 -0.000001447 -0.000001116 -0.000000362 39 1 0.000001377 0.000001867 0.000000896 40 1 0.000001368 0.000000659 0.000000147 41 1 0.000001588 0.000002100 0.000000999 42 1 0.000001569 0.000001553 0.000000625 43 1 0.000000270 -0.000000572 -0.000000447 44 1 -0.000001880 -0.000001059 -0.000000175 45 1 -0.000001801 -0.000000712 -0.000000084 46 1 0.000002883 -0.000000337 -0.000000925 47 1 0.000002906 -0.000001899 -0.000001963 48 1 0.000002786 -0.000000826 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001453 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 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= 2.23D-11 DEPred=-1.02D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.48846120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000026 0.000004 NO Predicted change in Energy=-1.553808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980036 6.701044 2 9 0 -2.023375 10.794030 2.825017 3 9 0 2.453623 9.489740 0.045719 4 8 0 1.048727 8.394755 4.496551 5 7 0 1.085634 11.151008 5.101073 6 7 0 2.099160 10.864258 5.943966 7 7 0 2.720120 12.465418 4.470020 8 7 0 -0.528353 7.361667 6.474603 9 7 0 3.815262 4.274206 11.918045 10 6 0 3.051931 11.679427 5.526760 11 6 0 1.474369 12.097743 4.227883 12 6 0 -0.145476 10.401981 5.141273 13 6 0 -0.085828 9.166868 4.199560 14 6 0 -1.387694 8.318533 4.368462 15 6 0 -1.373742 7.096061 3.443592 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201464 7.295584 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745701 11.214968 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089200 6.422507 10.051705 22 6 0 0.858084 5.859999 10.892430 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254321 5.359026 8.967171 25 6 0 1.297624 5.920780 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341930 9.809624 0.732616 29 6 0 0.382596 10.608158 0.125777 30 6 0 -0.760674 10.930798 0.851129 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019785 11.711735 6.008382 33 1 0 0.825646 12.483181 3.454271 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739457 7.102566 8.976081 37 1 0 -0.985708 6.857022 10.482777 38 1 0 0.698350 5.840157 11.965562 39 1 0 3.167668 4.944115 8.553202 40 1 0 1.457895 5.943511 7.062760 41 1 0 1.969167 8.714693 2.472973 42 1 0 0.530387 10.966636 -0.887200 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972220 11.058497 4.867397 45 1 0 -0.283422 10.075679 6.173361 46 1 0 -0.493032 6.482799 3.647100 47 1 0 -2.268694 6.487760 3.597703 48 1 0 -1.344312 7.409099 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410563 3.869599 5.494343 2.822010 0.000000 6 N 5.903551 5.169920 6.066652 3.049076 1.349048 7 N 7.600620 5.291533 5.338550 4.400518 2.190307 8 N 2.553942 5.228354 7.399420 2.732606 4.341733 9 N 9.345732 12.620656 13.038711 8.928114 10.060437 10 C 7.186176 5.817394 5.932497 3.982866 2.080086 11 C 6.561681 3.987720 5.025049 3.737041 1.345318 12 C 4.052632 3.007532 5.792424 2.422961 1.441628 13 C 4.016804 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744851 3.805211 5.650130 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297669 9.523104 4.945675 5.866510 18 C 2.542094 6.307700 8.759632 4.032417 5.282370 19 C 8.185283 11.505860 12.148089 7.894879 9.063118 20 C 3.980493 7.581796 9.431818 4.690865 5.974307 21 C 4.701270 8.664656 10.770033 6.003696 6.946058 22 C 6.075833 9.885880 11.548675 6.882485 7.847699 23 C 6.760519 10.151417 11.123770 6.684770 7.900949 24 C 6.290487 9.250082 9.833353 5.536745 7.061134 25 C 4.973160 7.935794 8.917136 4.407162 6.050359 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031753 4.576944 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976572 6.891718 6.553127 4.702677 3.121997 33 H 6.739758 3.371366 4.819671 4.225085 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785050 37 H 4.427605 8.672835 11.300105 6.506799 7.189681 38 H 6.778052 10.747009 12.589007 7.901573 8.687712 39 H 7.115990 9.694356 9.672116 5.731775 7.401188 40 H 4.910691 7.321560 7.925028 3.572316 5.577170 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115168 2.312182 6.119312 3.364116 2.073144 45 H 3.468127 3.841207 6.736671 2.722466 2.044615 46 H 4.222892 4.648063 5.540254 2.598878 5.137938 47 H 3.519445 4.381916 6.627877 3.930629 5.937805 48 H 4.645580 3.478845 4.927512 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058886 11.125124 7.617774 0.000000 10 C 1.321489 1.358154 5.688575 9.811651 0.000000 11 C 2.203812 1.321254 5.611511 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687488 15 C 5.701949 6.829587 3.157887 10.329811 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975135 7.989160 2.304894 7.760507 7.295626 18 C 5.184263 7.302429 1.376093 6.856754 6.486259 19 C 8.127958 10.255576 6.472094 1.163149 8.968468 20 C 5.548382 7.778872 2.454813 5.389980 6.765623 21 C 6.433630 8.692771 3.724317 4.831485 7.614265 22 C 7.146340 9.399260 4.867691 3.508779 8.213958 23 C 7.079882 9.276810 5.075494 2.592391 8.043685 24 C 6.282629 8.422716 4.238720 3.510132 7.240171 25 C 5.466483 7.634799 2.858024 4.833092 6.560804 26 C 3.970481 4.236543 4.396730 11.259698 4.553497 27 C 4.302742 4.256871 5.161150 11.412799 4.605526 28 C 5.370645 4.787571 6.516200 12.722895 5.422554 29 C 6.071532 5.271231 7.188680 13.818819 6.119117 30 C 5.841238 5.250462 6.664542 13.701315 6.079303 31 C 4.860598 4.753978 5.332191 12.487254 5.347596 32 H 2.100277 2.150284 6.310785 9.501726 1.081547 33 H 3.231305 2.149673 6.098001 12.163904 3.146042 34 H 3.220331 4.959842 1.883495 8.088091 4.327509 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837856 8.880978 3.348658 7.721342 8.147739 37 H 6.795230 9.018897 4.065624 5.637397 8.007509 38 H 7.966397 10.206115 5.828416 3.488495 9.005253 39 H 6.557280 8.569870 4.881158 3.491465 7.384928 40 H 5.086912 7.130974 2.510434 5.649563 6.148250 41 H 4.084767 4.315097 4.907272 10.598839 4.391769 42 H 7.009733 5.978385 8.265160 14.817332 6.928574 43 H 6.645929 5.945739 7.426262 14.618494 6.865298 44 H 3.260384 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840562 2.961153 9.583727 6.565427 47 H 6.613383 7.834641 3.474054 10.542412 7.680086 48 H 6.031492 6.810634 4.159029 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731517 4.782193 3.914760 4.692836 18 C 6.609502 4.329700 4.227931 3.662466 4.346791 19 C 10.259307 8.881904 8.854028 8.890795 9.230505 20 C 7.305625 5.296645 5.227194 4.916819 5.465515 21 C 8.280698 6.320737 6.463677 6.130273 6.765418 22 C 9.149067 7.396792 7.524683 7.324620 7.873632 23 C 9.148674 7.595589 7.557668 7.515908 7.905024 24 C 8.275233 6.769632 6.534988 6.570470 6.833013 25 C 7.311232 5.579244 5.285940 5.210500 5.525370 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547430 3.557402 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784723 4.699755 29 C 4.498678 5.047432 4.346545 5.135824 5.140763 30 C 4.214219 4.366171 3.844328 4.425913 4.669253 31 C 3.565262 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519116 4.804051 5.818804 34 H 4.338179 2.656877 1.921419 2.480038 3.058314 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077964 5.685124 5.841082 4.953382 5.698565 37 H 8.522958 6.465631 6.754552 6.299401 7.053923 38 H 9.981546 8.251860 8.484852 8.258926 8.859731 39 H 8.529363 7.239232 6.882665 7.046280 7.166826 40 H 6.775793 5.112814 4.579413 4.582286 4.737607 41 H 3.843118 3.799800 2.721869 3.875349 3.838895 42 H 5.323024 6.092464 5.430839 6.189787 6.112513 43 H 4.883194 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977924 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207846 6.707902 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934002 12.646731 9.046244 31 C 4.513045 6.827971 6.574229 11.410095 7.713691 32 H 6.742780 7.899967 7.000934 8.754346 7.067395 33 H 5.678766 7.567951 7.152585 11.175938 7.999192 34 H 2.422469 4.141952 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832883 10.571233 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364409 5.084680 4.956139 9.801101 6.064950 45 H 2.554751 3.868039 3.482119 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533895 4.422267 9.434099 5.598106 48 H 3.435149 5.727508 5.398276 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002745 8.953859 7.854222 6.653586 27 C 8.631974 9.526706 9.276599 8.065687 6.996279 28 C 10.018289 10.911254 10.636136 9.404690 8.362116 29 C 10.782686 11.776753 11.628587 10.451172 9.325312 30 C 10.267724 11.364906 11.380585 10.295872 9.077234 31 C 8.911596 10.035213 10.113274 9.079623 7.826265 32 H 7.823564 8.251854 7.974938 7.226908 6.743082 33 H 9.005268 9.959608 10.014574 9.120678 8.074653 34 H 5.036443 5.925842 5.772512 4.664962 3.476274 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577511 7.315492 6.349725 42 H 11.861393 12.843084 12.665591 11.468473 10.366052 43 H 11.001887 12.151932 12.250625 11.211185 9.959046 44 H 7.010647 8.165501 8.485960 7.726751 6.498276 45 H 5.331505 6.429977 6.739192 6.040888 4.859233 46 H 6.417607 7.396499 7.258852 6.092124 4.864808 47 H 6.812385 7.961399 8.093385 7.110760 5.799137 48 H 7.819728 8.912244 8.891412 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522114 5.430779 6.214712 7.003718 7.075302 33 H 3.018901 3.481513 3.849917 3.845891 3.420914 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076838 10.449947 11.100032 10.460158 38 H 9.978321 10.545631 11.931050 12.767695 12.311539 39 H 8.080984 8.106285 9.389785 10.528984 10.516376 40 H 5.844073 6.074343 7.418289 8.428341 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788431 5.494091 5.260587 47 H 4.010216 4.749821 5.681559 6.005105 5.436761 48 H 2.665498 3.207390 3.968314 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954910 4.911313 0.000000 35 H 2.820580 7.100366 4.726622 3.485011 0.000000 36 H 7.826838 8.702817 8.494196 5.181382 5.218363 37 H 9.080479 8.285131 9.183385 5.565425 6.814447 38 H 10.967230 8.999741 10.797594 6.948144 8.936908 39 H 9.378613 7.280308 9.397961 4.963869 8.061430 40 H 7.076253 6.399016 7.495880 2.707354 5.603927 41 H 3.371094 5.068176 4.058581 3.174317 4.530463 42 H 3.392060 7.764027 4.608194 6.933762 6.070017 43 H 2.137565 7.881430 3.954694 6.553470 4.571054 44 H 2.792004 5.162236 2.694248 3.639105 2.571644 45 H 4.094197 4.606678 3.797308 2.549808 3.052566 46 H 4.261729 7.299517 6.146599 2.623858 3.063630 47 H 4.435728 8.523277 6.748376 3.873245 2.518947 48 H 3.082648 7.767279 5.619033 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737229 9.999359 7.254161 5.385814 42 H 11.086353 12.184574 13.838442 11.504225 9.449546 43 H 9.710701 11.110920 13.067730 11.483645 9.191320 44 H 5.971080 7.013206 8.966929 8.252848 6.073562 45 H 4.767258 5.424391 7.242452 6.626207 4.571436 46 H 5.816234 6.863618 8.427882 6.311744 3.970350 47 H 5.433834 7.013320 8.901899 7.516239 5.117645 48 H 6.732679 8.112855 9.909472 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759807 4.397127 47 H 4.917694 6.928891 6.018018 4.917784 4.842364 48 H 3.562238 5.191763 4.590865 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371337183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827427602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2208 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3027 2458. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 -0.000003256 -0.000002094 2 9 -0.000000448 -0.000001526 -0.000000888 3 9 0.000002291 0.000003065 0.000001463 4 8 0.000000664 0.000000853 0.000000320 5 7 -0.000002085 0.000000684 0.000000846 6 7 -0.000002259 0.000001388 0.000001678 7 7 -0.000002970 0.000002159 0.000002168 8 7 0.000000474 -0.000001005 -0.000000753 9 7 -0.000000075 0.000001742 0.000001076 10 6 -0.000002922 0.000002524 0.000002257 11 6 -0.000002310 0.000001567 0.000001592 12 6 -0.000001591 -0.000000523 0.000000104 13 6 0.000000283 -0.000000106 -0.000000102 14 6 0.000000809 -0.000001386 -0.000000990 15 6 0.000002495 -0.000001035 -0.000001273 16 6 0.000000283 -0.000001613 -0.000001300 17 6 -0.000000525 -0.000002810 -0.000001750 18 6 -0.000000084 -0.000001553 -0.000001018 19 6 0.000000090 0.000001024 0.000000862 20 6 -0.000000029 -0.000000921 -0.000000487 21 6 -0.000000833 -0.000001345 -0.000000712 22 6 -0.000000788 -0.000000718 -0.000000289 23 6 -0.000000154 0.000000529 0.000000274 24 6 0.000000751 0.000000937 0.000000407 25 6 0.000000764 0.000000224 0.000000014 26 6 0.000000534 0.000000371 0.000000117 27 6 0.000001394 0.000001515 0.000000589 28 6 0.000001639 0.000001909 0.000000896 29 6 0.000001289 0.000001211 0.000000486 30 6 0.000000628 0.000000019 -0.000000178 31 6 0.000000165 -0.000000348 -0.000000285 32 1 -0.000003183 0.000003143 0.000002829 33 1 -0.000002349 0.000000838 0.000001155 34 1 0.000000534 0.000000473 0.000000266 35 1 0.000000389 -0.000001982 -0.000001432 36 1 -0.000000762 -0.000003506 -0.000002118 37 1 -0.000001471 -0.000002225 -0.000001141 38 1 -0.000001429 -0.000001072 -0.000000360 39 1 0.000001358 0.000001821 0.000000895 40 1 0.000001336 0.000000645 0.000000063 41 1 0.000001579 0.000002097 0.000001000 42 1 0.000001554 0.000001542 0.000000661 43 1 0.000000271 -0.000000581 -0.000000450 44 1 -0.000001920 -0.000001001 -0.000000271 45 1 -0.000001791 -0.000000688 0.000000033 46 1 0.000002861 -0.000000342 -0.000000933 47 1 0.000002889 -0.000001916 -0.000001978 48 1 0.000002790 -0.000000826 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001452 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 0.000000039 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= -4.41D-11 DEPred=-1.55D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.02073042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 -0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 -0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000021 0.000004 NO Predicted change in Energy=-1.050607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980036 6.701042 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045725 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101072 6 7 0 2.099161 10.864260 5.943958 7 7 0 2.720101 12.465436 4.470022 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815258 4.274199 11.918045 10 6 0 3.051923 11.679439 5.526754 11 6 0 1.474351 12.097755 4.227890 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368459 15 6 0 -1.373735 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745695 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089184 6.422539 10.051707 22 6 0 0.858099 5.860031 10.892433 23 6 0 2.036347 5.324092 10.351617 24 6 0 2.254302 5.358987 8.967167 25 6 0 1.297606 5.920742 8.135307 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341937 9.809633 0.732620 29 6 0 0.382602 10.608166 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019779 11.711750 6.008370 33 1 0 0.825620 12.483195 3.454285 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951520 4.121464 36 1 0 -2.739454 7.102569 8.976082 37 1 0 -0.985676 6.857085 10.482780 38 1 0 0.698379 5.840216 11.965567 39 1 0 3.167635 4.944047 8.553196 40 1 0 1.457864 5.943448 7.062753 41 1 0 1.969173 8.714699 2.472976 42 1 0 0.530394 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972226 11.058487 4.867400 45 1 0 -0.283421 10.075672 6.173363 46 1 0 -0.493026 6.482793 3.647101 47 1 0 -2.268687 6.487753 3.597696 48 1 0 -1.344300 7.409093 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869595 5.494337 2.822014 0.000000 6 N 5.903550 5.169916 6.066636 3.049076 1.349048 7 N 7.600613 5.291524 5.338548 4.400530 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345731 12.620654 13.038712 8.928113 10.060443 10 C 7.186174 5.817387 5.932482 3.982872 2.080086 11 C 6.561672 3.987713 5.025054 3.737054 1.345318 12 C 4.052623 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831056 15 C 3.744856 3.805213 5.650134 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866505 18 C 2.542094 6.307697 8.759633 4.032415 5.282369 19 C 8.185282 11.505859 12.148090 7.894878 9.063123 20 C 3.980492 7.581793 9.431819 4.690863 5.974308 21 C 4.701271 8.664642 10.770022 6.003683 6.946034 22 C 6.075833 9.885868 11.548665 6.882473 7.847680 23 C 6.760517 10.151415 11.123770 6.684769 7.900953 24 C 6.290485 9.250090 9.833366 5.536757 7.061162 25 C 4.973157 7.935804 8.917151 4.407176 6.050390 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575218 28 C 7.601750 4.083195 1.345368 4.031754 4.576938 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356291 4.072519 3.683151 3.632074 32 H 7.976573 6.891710 6.553107 4.702681 3.121996 33 H 6.739744 3.371357 4.819688 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857147 2.263693 6.242583 3.360546 4.109056 36 H 2.451843 7.209383 10.602738 6.007183 6.785044 37 H 4.427606 8.672810 11.300084 6.506777 7.189636 38 H 6.778053 10.746991 12.588990 7.901556 8.687679 39 H 7.115988 9.694372 9.672140 5.731796 7.401236 40 H 4.910686 7.321579 7.925056 3.572348 5.577226 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115155 2.312182 6.119312 3.364116 2.073144 45 H 3.468121 3.841209 6.736669 2.722465 2.044616 46 H 4.222895 4.648066 5.540263 2.598877 5.137940 47 H 3.519453 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478849 4.927514 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373328 0.000000 9 N 9.058896 11.125142 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811669 0.000000 11 C 2.203812 1.321254 5.611517 11.217235 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157885 10.329807 6.703240 16 C 4.697468 6.389790 1.303871 8.880534 5.955005 17 C 5.975136 7.989156 2.304894 7.760506 7.295627 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127968 10.255593 6.472094 1.163149 8.968486 20 C 5.548388 7.778880 2.454813 5.389979 6.765634 21 C 6.433609 8.692750 3.724314 4.831485 7.614246 22 C 7.146324 9.399244 4.867688 3.508779 8.213944 23 C 7.079892 9.276825 5.075493 2.592392 8.043701 24 C 6.282666 8.422762 4.238722 3.510132 7.240218 25 C 5.466523 7.634843 2.858027 4.833092 6.560851 26 C 3.970473 4.236542 4.396730 11.259697 4.553491 27 C 4.302730 4.256871 5.161151 11.412798 4.605517 28 C 5.370630 4.787567 6.516202 12.722895 5.422540 29 C 6.071518 5.271221 7.188681 13.818818 6.119101 30 C 5.841227 5.250451 6.664542 13.701314 6.079289 31 C 4.860590 4.753970 5.332191 12.487253 5.347587 32 H 2.100277 2.150284 6.310796 9.501750 1.081547 33 H 3.231305 2.149673 6.098005 12.163913 3.146041 34 H 3.220335 4.959855 1.883494 8.088090 4.327519 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837857 8.880972 3.348658 7.721339 8.147739 37 H 6.795187 9.018850 4.065617 5.637398 8.007465 38 H 7.966365 10.206082 5.828412 3.488495 9.005221 39 H 6.557337 8.569941 4.881162 3.491465 7.385001 40 H 5.086979 7.131047 2.510440 5.649563 6.148325 41 H 4.084755 4.315103 4.907274 10.598839 4.391764 42 H 7.009718 5.978373 8.265161 14.817332 6.928557 43 H 6.645919 5.945724 7.426261 14.618493 6.865284 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520157 4.199225 2.741641 9.135515 3.756952 46 H 5.585001 6.840571 2.961150 9.583721 6.565431 47 H 6.613384 7.834645 3.474054 10.542410 7.680088 48 H 6.031487 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158654 4.731509 4.782190 3.914761 4.692839 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259318 8.881902 8.854027 8.890794 9.230501 20 C 7.305628 5.296641 5.227192 4.916818 5.465515 21 C 8.280674 6.320713 6.463663 6.130268 6.765420 22 C 9.149049 7.396772 7.524671 7.324616 7.873633 23 C 9.148682 7.595586 7.557666 7.515907 7.905021 24 C 8.275269 6.769648 6.534998 6.570472 6.833006 25 C 7.311268 5.579263 5.285952 5.210502 5.525363 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557401 2.528983 3.631942 3.689082 28 C 4.179707 4.690363 3.804121 4.784725 4.699759 29 C 4.498676 5.047430 4.346545 5.135825 5.140768 30 C 4.214213 4.366170 3.844328 4.425914 4.669256 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519123 4.804053 5.818810 34 H 4.338191 2.656878 1.921419 2.480037 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953383 5.698570 37 H 8.522910 6.465590 6.754528 6.299392 7.053927 38 H 9.981512 8.251830 8.484835 8.258920 8.859734 39 H 8.529421 7.239261 6.882683 7.046285 7.166816 40 H 6.775855 5.112851 4.579439 4.582292 4.737594 41 H 3.843129 3.799798 2.721869 3.875351 3.838897 42 H 5.323020 6.092462 5.430840 6.189789 6.112518 43 H 4.883185 5.049011 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827968 6.574226 11.410094 7.713689 32 H 6.742786 7.899972 7.000943 8.754369 7.067409 33 H 5.678764 7.567940 7.152581 11.175947 7.999193 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826043 44 H 3.364402 5.084667 4.956130 9.801097 6.064943 45 H 2.554751 3.868031 3.482113 8.045063 4.412427 46 H 2.756352 4.800022 4.171413 8.521412 5.053212 47 H 2.703750 4.533902 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953857 7.854233 6.653598 27 C 8.631962 9.526696 9.276599 8.065699 6.996292 28 C 10.018277 10.911244 10.636136 9.404702 8.362130 29 C 10.782673 11.776742 11.628586 10.451184 9.325324 30 C 10.267711 11.364895 11.380584 10.295882 9.077246 31 C 8.911582 10.035201 10.113272 9.079632 7.826276 32 H 7.823548 8.251842 7.974959 7.226963 6.743134 33 H 9.005242 9.959588 10.014580 9.120710 8.074685 34 H 5.036431 5.925832 5.772511 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524798 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349739 42 H 11.861380 12.843073 12.665591 11.468485 10.366065 43 H 11.001874 12.151920 12.250623 11.211194 9.959057 44 H 7.010621 8.165479 8.485955 7.726764 6.498291 45 H 5.331478 6.429955 6.739188 6.040903 4.859251 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812396 7.961408 8.093385 7.110750 5.799126 48 H 7.819728 8.912243 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003699 7.075286 33 H 3.018910 3.481529 3.849931 3.845898 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273244 9.076817 10.449925 11.100009 10.460134 38 H 9.978303 10.545614 11.931032 12.767677 12.311520 39 H 8.081004 8.106307 9.389808 10.529005 10.516395 40 H 5.844098 6.074370 7.418315 8.428366 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466088 5.684562 6.107403 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010217 4.749824 5.681563 6.005108 5.436763 48 H 2.665499 3.207391 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954919 4.911326 0.000000 35 H 2.820579 7.100367 4.726618 3.485011 0.000000 36 H 7.826835 8.702821 8.494182 5.181379 5.218364 37 H 9.080454 8.285089 9.183335 5.565405 6.814439 38 H 10.967212 8.999711 10.797559 6.948129 8.936903 39 H 9.378632 7.280390 9.398014 4.963887 8.061436 40 H 7.076275 6.399097 7.495936 2.707386 5.603933 41 H 3.371094 5.068166 4.058601 3.174319 4.530464 42 H 3.392060 7.764005 4.608200 6.933762 6.070016 43 H 2.137565 7.881414 3.954688 6.553470 4.571054 44 H 2.792004 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549807 3.052571 46 H 4.261734 7.299520 6.146612 2.623855 3.063630 47 H 4.435729 8.523280 6.748380 3.873244 2.518946 48 H 3.082651 7.767275 5.619040 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737209 9.999343 7.254184 5.385844 42 H 11.086352 12.184550 13.838424 11.504247 9.449570 43 H 9.710698 11.110895 13.067711 11.483663 9.191341 44 H 5.971067 7.013162 8.966897 8.252873 6.073593 45 H 4.767250 5.424347 7.242420 6.626233 4.571473 46 H 5.816236 6.863622 8.427884 6.311730 3.970332 47 H 5.433843 7.013337 8.901913 7.516223 5.117623 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524542 6.458496 6.095854 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562237 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371416196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827506550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1352 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000003218 -0.000002035 2 9 -0.000000495 -0.000001517 -0.000000882 3 9 0.000002339 0.000003046 0.000001455 4 8 0.000000705 0.000000817 0.000000446 5 7 -0.000002244 0.000000718 0.000001156 6 7 -0.000002411 0.000001516 0.000001440 7 7 -0.000002837 0.000002415 0.000002416 8 7 0.000000460 -0.000000962 -0.000000821 9 7 -0.000000005 0.000001660 0.000001145 10 6 -0.000002753 0.000002378 0.000002211 11 6 -0.000002475 0.000001095 0.000001328 12 6 -0.000001405 -0.000000237 0.000000138 13 6 0.000000095 -0.000000098 -0.000000101 14 6 0.000000832 -0.000001218 -0.000001109 15 6 0.000002415 -0.000001111 -0.000001338 16 6 0.000000429 -0.000001786 -0.000001185 17 6 -0.000000442 -0.000002793 -0.000001756 18 6 -0.000000038 -0.000001600 -0.000001046 19 6 -0.000000126 0.000001222 0.000000674 20 6 -0.000000041 -0.000000881 -0.000000618 21 6 -0.000000846 -0.000001387 -0.000000671 22 6 -0.000000834 -0.000000722 -0.000000264 23 6 0.000000058 0.000000388 0.000000338 24 6 0.000000757 0.000000941 0.000000508 25 6 0.000000738 0.000000308 -0.000000027 26 6 0.000000609 0.000000324 0.000000063 27 6 0.000001246 0.000001506 0.000000739 28 6 0.000001636 0.000001930 0.000000834 29 6 0.000001273 0.000001185 0.000000489 30 6 0.000000549 0.000000026 -0.000000095 31 6 0.000000310 -0.000000401 -0.000000343 32 1 -0.000003152 0.000003148 0.000002870 33 1 -0.000002356 0.000000898 0.000001111 34 1 0.000000609 0.000000507 0.000000134 35 1 0.000000417 -0.000002006 -0.000001415 36 1 -0.000000825 -0.000003472 -0.000002120 37 1 -0.000001467 -0.000002278 -0.000001137 38 1 -0.000001447 -0.000001091 -0.000000374 39 1 0.000001354 0.000001855 0.000000883 40 1 0.000001351 0.000000650 0.000000119 41 1 0.000001594 0.000002094 0.000001009 42 1 0.000001568 0.000001551 0.000000636 43 1 0.000000270 -0.000000574 -0.000000444 44 1 -0.000001888 -0.000001046 -0.000000192 45 1 -0.000001804 -0.000000715 -0.000000064 46 1 0.000002889 -0.000000343 -0.000000924 47 1 0.000002908 -0.000001898 -0.000001965 48 1 0.000002788 -0.000000825 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001452 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 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= 2.05D-11 DEPred=-1.05D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.21386087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.904371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701043 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453627 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085632 11.151008 5.101073 6 7 0 2.099159 10.864258 5.943964 7 7 0 2.720114 12.465424 4.470022 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274204 11.918045 10 6 0 3.051927 11.679430 5.526760 11 6 0 1.474363 12.097747 4.227887 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318531 4.368461 15 6 0 -1.373740 7.096059 3.443591 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201463 7.295585 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017583 4.745700 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089193 6.422520 10.051705 22 6 0 0.858091 5.860013 10.892431 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254314 5.359011 8.967169 25 6 0 1.297617 5.920765 8.135309 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382598 10.608162 0.125779 30 6 0 -0.760672 10.930799 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711739 6.008380 33 1 0 0.825638 12.483186 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951525 4.121467 36 1 0 -2.739456 7.102568 8.976081 37 1 0 -0.985694 6.857048 10.482778 38 1 0 0.698363 5.840182 11.965564 39 1 0 3.167655 4.944088 8.553199 40 1 0 1.457882 5.943485 7.062756 41 1 0 1.969170 8.714696 2.472975 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543317 11.551547 0.427776 44 1 0 -0.972223 11.058493 4.867397 45 1 0 -0.283423 10.075677 6.173362 46 1 0 -0.493030 6.482796 3.647100 47 1 0 -2.268692 6.487757 3.597700 48 1 0 -1.344308 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494341 2.822011 0.000000 6 N 5.903549 5.169919 6.066646 3.049075 1.349048 7 N 7.600617 5.291531 5.338549 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928113 10.060438 10 C 7.186174 5.817393 5.932491 3.982868 2.080086 11 C 6.561677 3.987719 5.025050 3.737045 1.345318 12 C 4.052628 3.007532 5.792422 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744853 3.805211 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148089 7.894878 9.063118 20 C 3.980493 7.581794 9.431818 4.690864 5.974306 21 C 4.701271 8.664650 10.770028 6.003691 6.946047 22 C 6.075833 9.885874 11.548671 6.882480 7.847689 23 C 6.760518 10.151415 11.123769 6.684769 7.900949 24 C 6.290486 9.250085 9.833358 5.536750 7.061144 25 C 4.973159 7.935798 8.917142 4.407168 6.050370 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590267 1.356292 4.072519 3.683150 3.632078 32 H 7.976570 6.891716 6.553120 4.702678 3.121997 33 H 6.739753 3.371365 4.819675 4.225090 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209385 10.602738 6.007184 6.785046 37 H 4.427605 8.672825 11.300096 6.506790 7.189661 38 H 6.778053 10.747001 12.588999 7.901565 8.687697 39 H 7.115990 9.694362 9.672125 5.731783 7.401206 40 H 4.910689 7.321567 7.925039 3.572328 5.577191 41 H 6.562664 4.515304 2.593638 2.245983 3.690956 42 H 8.884603 4.509108 2.598153 5.988992 6.016782 43 H 7.363400 2.559503 4.513597 5.765325 5.376942 44 H 4.115163 2.312181 6.119311 3.364116 2.073144 45 H 3.468123 3.841207 6.736670 2.722466 2.044615 46 H 4.222893 4.648063 5.540258 2.598878 5.137939 47 H 3.519448 4.381915 6.627879 3.930628 5.937805 48 H 4.645582 3.478846 4.927514 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058888 11.125127 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811654 0.000000 11 C 2.203812 1.321254 5.611513 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464662 13 C 3.270818 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157887 10.329809 6.703239 16 C 4.697464 6.389788 1.303871 8.880534 5.955002 17 C 5.975134 7.989157 2.304894 7.760506 7.295624 18 C 5.184262 7.302428 1.376093 6.856753 6.486259 19 C 8.127959 10.255579 6.472094 1.163149 8.968472 20 C 5.548382 7.778873 2.454813 5.389979 6.765625 21 C 6.433619 8.692760 3.724316 4.831485 7.614254 22 C 7.146330 9.399250 4.867690 3.508779 8.213949 23 C 7.079883 9.276813 5.075494 2.592391 8.043688 24 C 6.282642 8.422731 4.238720 3.510132 7.240186 25 C 5.466497 7.634814 2.858025 4.833092 6.560820 26 C 3.970478 4.236543 4.396730 11.259697 4.553495 27 C 4.302738 4.256871 5.161151 11.412798 4.605522 28 C 5.370639 4.787570 6.516201 12.722895 5.422549 29 C 6.071527 5.271229 7.188680 13.818817 6.119112 30 C 5.841235 5.250460 6.664542 13.701314 6.079299 31 C 4.860596 4.753976 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310787 9.501730 1.081547 33 H 3.231305 2.149673 6.098002 12.163905 3.146042 34 H 3.220331 4.959846 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837854 8.880974 3.348658 7.721341 8.147736 37 H 6.795210 9.018875 4.065622 5.637397 8.007488 38 H 7.966381 10.206098 5.828414 3.488495 9.005236 39 H 6.557301 8.569896 4.881160 3.491465 7.384954 40 H 5.086937 7.131001 2.510436 5.649563 6.148278 41 H 4.084762 4.315098 4.907273 10.598838 4.391767 42 H 7.009728 5.978381 8.265160 14.817331 6.928569 43 H 6.645926 5.945735 7.426261 14.618493 6.865294 44 H 3.260385 3.971235 4.055449 10.893035 4.124816 45 H 2.520155 4.199225 2.741642 9.135517 3.756951 46 H 5.585001 6.840565 2.961152 9.583725 6.565428 47 H 6.613383 7.834643 3.474054 10.542411 7.680086 48 H 6.031490 6.810634 4.159029 11.274094 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158658 4.731513 4.782191 3.914760 4.692837 18 C 6.609501 4.329698 4.227929 3.662465 4.346791 19 C 10.259309 8.881902 8.854027 8.890794 9.230503 20 C 7.305625 5.296643 5.227193 4.916818 5.465515 21 C 8.280686 6.320727 6.463671 6.130271 6.765419 22 C 9.149058 7.396784 7.524678 7.324619 7.873633 23 C 9.148675 7.595587 7.557667 7.515908 7.905023 24 C 8.275245 6.769638 6.534992 6.570471 6.833010 25 C 7.311245 5.579252 5.285945 5.210501 5.525367 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557401 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214218 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698567 37 H 8.522938 6.465614 6.754542 6.299397 7.053925 38 H 9.981530 8.251848 8.484845 8.258923 8.859732 39 H 8.529384 7.239244 6.882672 7.046282 7.166822 40 H 6.775817 5.112829 4.579423 4.582288 4.737601 41 H 3.843121 3.799799 2.721869 3.875350 3.838897 42 H 5.323023 6.092463 5.430839 6.189788 6.112515 43 H 4.883192 5.049012 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742781 7.899966 7.000935 8.754350 7.067397 33 H 5.678765 7.567946 7.152583 11.175940 7.999191 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364407 5.084675 4.956136 9.801099 6.064948 45 H 2.554751 3.868035 3.482116 8.045066 4.412431 46 H 2.756353 4.800021 4.171414 8.521415 5.053214 47 H 2.703748 4.533898 4.422268 9.434099 5.598107 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953858 7.854226 6.653590 27 C 8.631969 9.526701 9.276598 8.065691 6.996284 28 C 10.018284 10.911250 10.636135 9.404694 8.362121 29 C 10.782680 11.776748 11.628586 10.451176 9.325316 30 C 10.267718 11.364901 11.380584 10.295875 9.077238 31 C 8.911590 10.035208 10.113273 9.079626 7.826269 32 H 7.823553 8.251844 7.974942 7.226926 6.743100 33 H 9.005257 9.959599 10.014575 9.120689 8.074664 34 H 5.036437 5.925837 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959406 8.577511 7.315497 6.349730 42 H 11.861387 12.843079 12.665591 11.468477 10.366057 43 H 11.001882 12.151926 12.250624 11.211188 9.959050 44 H 7.010637 8.165493 8.485959 7.726757 6.498283 45 H 5.331494 6.429968 6.739191 6.040895 4.859241 46 H 6.417608 7.396500 7.258850 6.092120 4.864804 47 H 6.812390 7.961403 8.093385 7.110756 5.799132 48 H 7.819728 8.912244 8.891411 7.766874 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075297 33 H 3.018904 3.481518 3.849921 3.845893 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273258 9.076829 10.449938 11.100023 10.460148 38 H 9.978313 10.545623 11.931042 12.767687 12.311531 39 H 8.080992 8.106293 9.389794 10.528992 10.516383 40 H 5.844083 6.074354 7.418299 8.428351 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954912 4.911317 0.000000 35 H 2.820580 7.100366 4.726621 3.485012 0.000000 36 H 7.826837 8.702816 8.494191 5.181381 5.218364 37 H 9.080468 8.285110 9.183364 5.565417 6.814444 38 H 10.967222 8.999724 10.797579 6.948138 8.936906 39 H 9.378620 7.280338 9.397981 4.963876 8.061432 40 H 7.076262 6.399046 7.495901 2.707366 5.603929 41 H 3.371094 5.068172 4.058587 3.174318 4.530464 42 H 3.392060 7.764021 4.608196 6.933762 6.070017 43 H 2.137565 7.881426 3.954693 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549808 3.052567 46 H 4.261731 7.299517 6.146604 2.623858 3.063630 47 H 4.435728 8.523278 6.748378 3.873245 2.518946 48 H 3.082649 7.767278 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737221 9.999351 7.254170 5.385826 42 H 11.086353 12.184564 13.838434 11.504233 9.449555 43 H 9.710699 11.110910 13.067722 11.483652 9.191328 44 H 5.971076 7.013189 8.966917 8.252858 6.073575 45 H 4.767254 5.424373 7.242439 6.626218 4.571452 46 H 5.816235 6.863620 8.427883 6.311738 3.970343 47 H 5.433838 7.013327 8.901905 7.516232 5.117636 48 H 6.732681 8.112856 9.909472 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917783 4.842364 48 H 3.562239 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372030093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828120464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000012 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000003232 -0.000002094 2 9 -0.000000463 -0.000001516 -0.000000903 3 9 0.000002313 0.000003057 0.000001457 4 8 0.000000665 0.000000859 0.000000343 5 7 -0.000002058 0.000000732 0.000000920 6 7 -0.000002320 0.000001411 0.000001652 7 7 -0.000002953 0.000002225 0.000002214 8 7 0.000000444 -0.000001000 -0.000000760 9 7 -0.000000008 0.000001690 0.000001138 10 6 -0.000002886 0.000002467 0.000002243 11 6 -0.000002417 0.000001448 0.000001495 12 6 -0.000001527 -0.000000426 0.000000117 13 6 0.000000200 -0.000000121 -0.000000107 14 6 0.000000825 -0.000001342 -0.000001017 15 6 0.000002468 -0.000001056 -0.000001296 16 6 0.000000323 -0.000001660 -0.000001270 17 6 -0.000000464 -0.000002815 -0.000001766 18 6 -0.000000056 -0.000001574 -0.000000989 19 6 -0.000000131 0.000001175 0.000000669 20 6 -0.000000035 -0.000000899 -0.000000550 21 6 -0.000000826 -0.000001361 -0.000000681 22 6 -0.000000729 -0.000000746 -0.000000306 23 6 -0.000000029 0.000000451 0.000000339 24 6 0.000000735 0.000000931 0.000000519 25 6 0.000000770 0.000000236 0.000000008 26 6 0.000000580 0.000000340 0.000000094 27 6 0.000001343 0.000001509 0.000000642 28 6 0.000001632 0.000001916 0.000000885 29 6 0.000001296 0.000001202 0.000000482 30 6 0.000000589 0.000000027 -0.000000141 31 6 0.000000203 -0.000000365 -0.000000309 32 1 -0.000003162 0.000003140 0.000002850 33 1 -0.000002331 0.000000854 0.000001168 34 1 0.000000542 0.000000486 0.000000213 35 1 0.000000409 -0.000001996 -0.000001426 36 1 -0.000000788 -0.000003499 -0.000002108 37 1 -0.000001477 -0.000002234 -0.000001141 38 1 -0.000001444 -0.000001065 -0.000000382 39 1 0.000001334 0.000001837 0.000000883 40 1 0.000001335 0.000000642 0.000000080 41 1 0.000001581 0.000002097 0.000001000 42 1 0.000001558 0.000001546 0.000000651 43 1 0.000000270 -0.000000578 -0.000000449 44 1 -0.000001902 -0.000001025 -0.000000231 45 1 -0.000001788 -0.000000691 0.000000003 46 1 0.000002872 -0.000000342 -0.000000929 47 1 0.000002899 -0.000001909 -0.000001974 48 1 0.000002789 -0.000000826 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001451 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 0.000000029 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= -5.37D-11 DEPred=-3.90D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.72779219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 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0.00000 -1.06235 D48 -0.03652 -0.00000 0.00000 -0.00000 -0.00000 -0.03652 D49 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D50 2.03873 0.00000 0.00000 -0.00000 -0.00000 2.03872 D51 -1.06274 0.00000 0.00000 -0.00000 -0.00000 -1.06274 D52 -2.14295 -0.00000 0.00000 -0.00000 -0.00000 -2.14296 D53 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03877 D54 1.00471 -0.00000 0.00000 0.00000 0.00000 1.00471 D55 3.10175 -0.00000 0.00000 0.00000 0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 0.00000 0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 0.00000 0.00000 -1.11471 D58 0.98233 0.00000 0.00000 0.00000 0.00000 0.98234 D59 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.09075 -0.00000 0.00000 0.00000 0.00000 3.09075 D61 -1.09539 -0.00000 0.00000 0.00000 0.00000 -1.09539 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99996 D63 2.33838 -0.00000 0.00000 -0.00001 -0.00001 2.33837 D64 -0.80419 -0.00000 0.00000 -0.00000 -0.00000 -0.80420 D65 -1.81057 -0.00000 0.00000 -0.00001 -0.00001 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0.00792 D84 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.046587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701042 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453635 9.489756 0.045727 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101073 6 7 0 2.099159 10.864260 5.943958 7 7 0 2.720098 12.465439 4.470023 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815258 4.274198 11.918044 10 6 0 3.051921 11.679440 5.526754 11 6 0 1.474348 12.097757 4.227892 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373734 7.096054 3.443589 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745694 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089180 6.422545 10.051707 22 6 0 0.858103 5.860036 10.892433 23 6 0 2.036347 5.324091 10.351616 24 6 0 2.254299 5.358980 8.967166 25 6 0 1.297603 5.920736 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732621 29 6 0 0.382604 10.608167 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711751 6.008370 33 1 0 0.825617 12.483197 3.454287 34 1 0 0.860967 7.951811 5.348072 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739453 7.102572 8.976082 37 1 0 -0.985670 6.857096 10.482780 38 1 0 0.698385 5.840227 11.965568 39 1 0 3.167630 4.944036 8.553194 40 1 0 1.457859 5.943437 7.062751 41 1 0 1.969174 8.714701 2.472977 42 1 0 0.530396 10.966649 -0.887193 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972227 11.058486 4.867400 45 1 0 -0.283422 10.075672 6.173363 46 1 0 -0.493024 6.482792 3.647101 47 1 0 -2.268686 6.487751 3.597695 48 1 0 -1.344298 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869596 5.494336 2.822014 0.000000 6 N 5.903548 5.169916 6.066633 3.049075 1.349048 7 N 7.600611 5.291524 5.338547 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038711 8.928112 10.060443 10 C 7.186172 5.817387 5.932480 3.982872 2.080086 11 C 6.561669 3.987713 5.025054 3.737055 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650135 2.943411 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505858 12.148089 7.894877 9.063123 20 C 3.980492 7.581793 9.431819 4.690863 5.974307 21 C 4.701271 8.664640 10.770020 6.003681 6.946029 22 C 6.075833 9.885866 11.548663 6.882471 7.847676 23 C 6.760517 10.151414 11.123770 6.684768 7.900953 24 C 6.290485 9.250092 9.833368 5.536759 7.061167 25 C 4.973157 7.935805 8.917152 4.407179 6.050394 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683151 3.632074 32 H 7.976570 6.891710 6.553104 4.702681 3.121996 33 H 6.739741 3.371358 4.819689 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785041 37 H 4.427606 8.672806 11.300080 6.506773 7.189627 38 H 6.778053 10.746988 12.588986 7.901553 8.687673 39 H 7.115988 9.694375 9.672143 5.731799 7.401243 40 H 4.910686 7.321583 7.925060 3.572353 5.577235 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115152 2.312182 6.119312 3.364116 2.073144 45 H 3.468118 3.841210 6.736669 2.722465 2.044616 46 H 4.222896 4.648066 5.540265 2.598877 5.137940 47 H 3.519456 4.381916 6.627882 3.930627 5.937805 48 H 4.645586 3.478849 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058897 11.125143 7.617772 0.000000 10 C 1.321489 1.358154 5.688585 9.811670 0.000000 11 C 2.203812 1.321254 5.611517 11.217236 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701948 6.829592 3.157885 10.329806 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975134 7.989154 2.304894 7.760505 7.295625 18 C 5.184266 7.302431 1.376093 6.856753 6.486264 19 C 8.127968 10.255594 6.472093 1.163149 8.968487 20 C 5.548388 7.778880 2.454813 5.389979 6.765633 21 C 6.433604 8.692744 3.724313 4.831485 7.614240 22 C 7.146319 9.399240 4.867688 3.508779 8.213939 23 C 7.079892 9.276826 5.075493 2.592391 8.043702 24 C 6.282671 8.422768 4.238722 3.510132 7.240224 25 C 5.466528 7.634849 2.858028 4.833092 6.560857 26 C 3.970472 4.236542 4.396730 11.259696 4.553490 27 C 4.302728 4.256871 5.161152 11.412798 4.605515 28 C 5.370628 4.787566 6.516202 12.722894 5.422538 29 C 6.071517 5.271221 7.188681 13.818817 6.119100 30 C 5.841226 5.250451 6.664542 13.701314 6.079289 31 C 4.860589 4.753970 5.332191 12.487252 5.347586 32 H 2.100277 2.150284 6.310797 9.501751 1.081547 33 H 3.231305 2.149673 6.098005 12.163914 3.146042 34 H 3.220335 4.959856 1.883494 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837854 8.880969 3.348658 7.721338 8.147736 37 H 6.795178 9.018840 4.065617 5.637398 8.007455 38 H 7.966358 10.206074 5.828411 3.488495 9.005213 39 H 6.557347 8.569951 4.881162 3.491464 7.385011 40 H 5.086989 7.131058 2.510441 5.649563 6.148337 41 H 4.084753 4.315103 4.907274 10.598838 4.391762 42 H 7.009716 5.978372 8.265161 14.817331 6.928555 43 H 6.645918 5.945724 7.426262 14.618493 6.865283 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135515 3.756952 46 H 5.585000 6.840572 2.961149 9.583719 6.565431 47 H 6.613384 7.834645 3.474054 10.542409 7.680088 48 H 6.031486 6.810635 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259318 8.881902 8.854027 8.890793 9.230500 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280669 6.320710 6.463661 6.130268 6.765420 22 C 9.149045 7.396769 7.524669 7.324616 7.873633 23 C 9.148683 7.595586 7.557666 7.515907 7.905020 24 C 8.275274 6.769651 6.535000 6.570472 6.833004 25 C 7.311273 5.579266 5.285954 5.210503 5.525361 26 C 3.187478 2.502561 1.520227 2.534744 3.002296 27 C 3.547437 3.557401 2.528983 3.631943 3.689083 28 C 4.179707 4.690363 3.804121 4.784726 4.699760 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214213 4.366170 3.844328 4.425915 4.669257 31 C 3.565258 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338192 2.656878 1.921419 2.480037 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522901 6.465583 6.754524 6.299391 7.053928 38 H 9.981505 8.251825 8.484832 8.258919 8.859734 39 H 8.529430 7.239266 6.882686 7.046285 7.166814 40 H 6.775865 5.112858 4.579443 4.582293 4.737591 41 H 3.843130 3.799798 2.721869 3.875351 3.838898 42 H 5.323020 6.092462 5.430840 6.189789 6.112519 43 H 4.883185 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046243 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742786 7.899970 7.000942 8.754370 7.067409 33 H 5.678764 7.567937 7.152580 11.175947 7.999192 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727792 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545657 9.826043 44 H 3.364402 5.084665 4.956129 9.801097 6.064943 45 H 2.554750 3.868028 3.482111 8.045063 4.412427 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854235 6.653600 27 C 8.631960 9.526693 9.276598 8.065701 6.996294 28 C 10.018275 10.911241 10.636135 9.404704 8.362131 29 C 10.782671 11.776740 11.628586 10.451185 9.325326 30 C 10.267708 11.364893 11.380584 10.295883 9.077247 31 C 8.911580 10.035199 10.113272 9.079634 7.826277 32 H 7.823542 8.251837 7.974960 7.226970 6.743141 33 H 9.005238 9.959585 10.014580 9.120715 8.074689 34 H 5.036428 5.925830 5.772511 4.664974 3.476289 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261303 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315507 6.349741 42 H 11.861378 12.843071 12.665590 11.468486 10.366066 43 H 11.001872 12.151918 12.250623 11.211196 9.959059 44 H 7.010618 8.165476 8.485955 7.726767 6.498294 45 H 5.331474 6.429952 6.739188 6.040906 4.859255 46 H 6.417608 7.396499 7.258845 6.092112 4.864796 47 H 6.812398 7.961409 8.093384 7.110748 5.799124 48 H 7.819728 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430765 6.214691 7.003697 7.075285 33 H 3.018912 3.481530 3.849933 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273240 9.076812 10.449921 11.100005 10.460131 38 H 9.978300 10.545610 11.931029 12.767674 12.311517 39 H 8.081007 8.106310 9.389811 10.529008 10.516398 40 H 5.844102 6.074375 7.418319 8.428369 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954920 4.911327 0.000000 35 H 2.820579 7.100367 4.726618 3.485011 0.000000 36 H 7.826834 8.702818 8.494179 5.181379 5.218364 37 H 9.080450 8.285079 9.183327 5.565401 6.814437 38 H 10.967209 8.999703 10.797553 6.948127 8.936902 39 H 9.378635 7.280402 9.398023 4.963890 8.061437 40 H 7.076279 6.399109 7.495946 2.707391 5.603934 41 H 3.371094 5.068164 4.058603 3.174318 4.530464 42 H 3.392060 7.764003 4.608201 6.933762 6.070017 43 H 2.137565 7.881413 3.954689 6.553470 4.571054 44 H 2.792004 5.162236 2.694241 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549807 3.052571 46 H 4.261734 7.299519 6.146613 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082652 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737205 9.999339 7.254188 5.385849 42 H 11.086352 12.184546 13.838420 11.504250 9.449574 43 H 9.710697 11.110892 13.067708 11.483666 9.191344 44 H 5.971065 7.013156 8.966893 8.252878 6.073600 45 H 4.767247 5.424339 7.242415 6.626239 4.571480 46 H 5.816237 6.863622 8.427884 6.311727 3.970329 47 H 5.433845 7.013340 8.901915 7.516219 5.117619 48 H 6.732685 8.112857 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372019953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828110288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3100 781. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000311 -0.000003208 -0.000002053 2 9 -0.000000466 -0.000001526 -0.000000886 3 9 0.000002343 0.000003044 0.000001451 4 8 0.000000707 0.000000824 0.000000458 5 7 -0.000002177 0.000000795 0.000001102 6 7 -0.000002409 0.000001498 0.000001466 7 7 -0.000002910 0.000002442 0.000002302 8 7 0.000000434 -0.000000968 -0.000000772 9 7 0.000000004 0.000001658 0.000001152 10 6 -0.000002773 0.000002322 0.000002291 11 6 -0.000002483 0.000001094 0.000001350 12 6 -0.000001416 -0.000000263 0.000000124 13 6 0.000000093 -0.000000096 -0.000000113 14 6 0.000000834 -0.000001216 -0.000001105 15 6 0.000002420 -0.000001113 -0.000001342 16 6 0.000000416 -0.000001781 -0.000001195 17 6 -0.000000371 -0.000002810 -0.000001766 18 6 -0.000000038 -0.000001605 -0.000001029 19 6 -0.000000049 0.000001171 0.000000742 20 6 -0.000000069 -0.000000865 -0.000000652 21 6 -0.000000831 -0.000001390 -0.000000682 22 6 -0.000000894 -0.000000689 -0.000000245 23 6 0.000000019 0.000000412 0.000000313 24 6 0.000000750 0.000000948 0.000000427 25 6 0.000000728 0.000000307 -0.000000007 26 6 0.000000607 0.000000322 0.000000057 27 6 0.000001254 0.000001504 0.000000734 28 6 0.000001634 0.000001927 0.000000848 29 6 0.000001279 0.000001187 0.000000477 30 6 0.000000543 0.000000028 -0.000000090 31 6 0.000000270 -0.000000390 -0.000000323 32 1 -0.000003128 0.000003155 0.000002872 33 1 -0.000002321 0.000000886 0.000001147 34 1 0.000000614 0.000000494 0.000000143 35 1 0.000000412 -0.000002001 -0.000001418 36 1 -0.000000827 -0.000003471 -0.000002122 37 1 -0.000001469 -0.000002280 -0.000001135 38 1 -0.000001445 -0.000001096 -0.000000370 39 1 0.000001364 0.000001854 0.000000886 40 1 0.000001355 0.000000653 0.000000120 41 1 0.000001592 0.000002096 0.000001003 42 1 0.000001567 0.000001551 0.000000636 43 1 0.000000271 -0.000000575 -0.000000444 44 1 -0.000001900 -0.000001044 -0.000000193 45 1 -0.000001803 -0.000000721 -0.000000061 46 1 0.000002887 -0.000000342 -0.000000924 47 1 0.000002907 -0.000001897 -0.000001963 48 1 0.000002788 -0.000000823 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000024 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= 6.73D-11 DEPred=-6.05D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.20651429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 0.00000 0.00000 -0.00000 -0.00000 -1.56358 D15 2.57988 0.00000 0.00000 -0.00000 -0.00000 2.57987 D16 0.53034 -0.00000 0.00000 -0.00000 -0.00000 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.234950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794026 2.825017 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101073 6 7 0 2.099159 10.864259 5.943963 7 7 0 2.720111 12.465427 4.470022 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815260 4.274202 11.918044 10 6 0 3.051926 11.679432 5.526759 11 6 0 1.474360 12.097749 4.227887 12 6 0 -0.145478 10.401978 5.141274 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368460 15 6 0 -1.373738 7.096058 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017582 4.745698 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089191 6.422525 10.051706 22 6 0 0.858093 5.860017 10.892431 23 6 0 2.036349 5.324094 10.351617 24 6 0 2.254311 5.359005 8.967168 25 6 0 1.297614 5.920759 8.135309 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125780 30 6 0 -0.760672 10.930798 0.851131 31 6 0 -0.902509 10.449401 2.143534 32 1 0 4.019780 11.711742 6.008379 33 1 0 0.825634 12.483187 3.454278 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102570 8.976082 37 1 0 -0.985690 6.857057 10.482778 38 1 0 0.698367 5.840189 11.965564 39 1 0 3.167650 4.944078 8.553197 40 1 0 1.457878 5.943477 7.062755 41 1 0 1.969171 8.714697 2.472975 42 1 0 0.530391 10.966642 -0.887197 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972224 11.058492 4.867398 45 1 0 -0.283424 10.075676 6.173362 46 1 0 -0.493028 6.482795 3.647100 47 1 0 -2.268690 6.487756 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410558 3.869598 5.494340 2.822012 0.000000 6 N 5.903548 5.169918 6.066644 3.049075 1.349048 7 N 7.600615 5.291530 5.338549 4.400523 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620655 13.038710 8.928113 10.060440 10 C 7.186173 5.817392 5.932490 3.982869 2.080086 11 C 6.561675 3.987718 5.025050 3.737046 1.345318 12 C 4.052626 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744855 3.805211 5.650133 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866506 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148089 7.894878 9.063120 20 C 3.980492 7.581794 9.431818 4.690864 5.974307 21 C 4.701271 8.664648 10.770027 6.003689 6.946044 22 C 6.075833 9.885873 11.548669 6.882478 7.847688 23 C 6.760518 10.151415 11.123769 6.684769 7.900950 24 C 6.290486 9.250086 9.833359 5.536751 7.061149 25 C 4.973158 7.935799 8.917144 4.407170 6.050375 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922779 2.347202 3.613452 4.795263 4.638894 31 C 5.590266 1.356292 4.072519 3.683150 3.632078 32 H 7.976569 6.891715 6.553117 4.702679 3.121997 33 H 6.739750 3.371364 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785044 37 H 4.427606 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.746999 12.588997 7.901563 8.687693 39 H 7.115989 9.694364 9.672128 5.731786 7.401213 40 H 4.910688 7.321570 7.925043 3.572333 5.577200 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016781 43 H 7.363399 2.559503 4.513597 5.765325 5.376941 44 H 4.115160 2.312181 6.119311 3.364116 2.073144 45 H 3.468121 3.841207 6.736670 2.722466 2.044615 46 H 4.222895 4.648064 5.540259 2.598877 5.137939 47 H 3.519451 4.381915 6.627880 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373324 0.000000 9 N 9.058890 11.125131 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811658 0.000000 11 C 2.203812 1.321254 5.611514 11.217228 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975133 7.989156 2.304894 7.760506 7.295623 18 C 5.184263 7.302429 1.376093 6.856753 6.486260 19 C 8.127962 10.255583 6.472094 1.163149 8.968476 20 C 5.548383 7.778875 2.454813 5.389979 6.765626 21 C 6.433617 8.692757 3.724315 4.831485 7.614252 22 C 7.146329 9.399249 4.867689 3.508779 8.213948 23 C 7.079886 9.276816 5.075494 2.592391 8.043691 24 C 6.282648 8.422739 4.238721 3.510132 7.240194 25 C 5.466503 7.634821 2.858026 4.833092 6.560827 26 C 3.970477 4.236543 4.396730 11.259697 4.553494 27 C 4.302736 4.256871 5.161151 11.412798 4.605521 28 C 5.370637 4.787569 6.516201 12.722895 5.422547 29 C 6.071526 5.271227 7.188680 13.818817 6.119110 30 C 5.841233 5.250458 6.664542 13.701314 6.079297 31 C 4.860595 4.753975 5.332191 12.487253 5.347592 32 H 2.100277 2.150284 6.310790 9.501735 1.081547 33 H 3.231305 2.149673 6.098003 12.163908 3.146042 34 H 3.220332 4.959848 1.883494 8.088090 4.327513 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837853 8.880972 3.348658 7.721341 8.147735 37 H 6.795204 9.018870 4.065621 5.637397 8.007482 38 H 7.966378 10.206095 5.828414 3.488495 9.005232 39 H 6.557310 8.569906 4.881160 3.491465 7.384966 40 H 5.086947 7.131012 2.510437 5.649563 6.148289 41 H 4.084761 4.315099 4.907273 10.598838 4.391766 42 H 7.009726 5.978380 8.265160 14.817331 6.928567 43 H 6.645924 5.945733 7.426261 14.618493 6.865292 44 H 3.260385 3.971235 4.055449 10.893035 4.124816 45 H 2.520156 4.199225 2.741642 9.135518 3.756951 46 H 5.585001 6.840566 2.961151 9.583723 6.565429 47 H 6.613383 7.834643 3.474054 10.542410 7.680087 48 H 6.031489 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158656 4.731512 4.782191 3.914760 4.692838 18 C 6.609501 4.329697 4.227929 3.662465 4.346791 19 C 10.259311 8.881903 8.854027 8.890794 9.230502 20 C 7.305625 5.296643 5.227193 4.916818 5.465515 21 C 8.280684 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396782 7.524676 7.324618 7.873633 23 C 9.148677 7.595588 7.557667 7.515907 7.905022 24 C 8.275251 6.769641 6.534993 6.570471 6.833008 25 C 7.311250 5.579255 5.285947 5.210501 5.525366 26 C 3.187475 2.502561 1.520227 2.534744 3.002295 27 C 3.547432 3.557401 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699758 29 C 4.498677 5.047431 4.346545 5.135824 5.140766 30 C 4.214217 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338184 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077958 5.685118 5.841080 4.953382 5.698569 37 H 8.522932 6.465609 6.754539 6.299396 7.053925 38 H 9.981526 8.251844 8.484843 8.258923 8.859732 39 H 8.529393 7.239248 6.882674 7.046282 7.166820 40 H 6.775826 5.112834 4.579427 4.582289 4.737599 41 H 3.843122 3.799799 2.721869 3.875351 3.838897 42 H 5.323022 6.092462 5.430839 6.189788 6.112516 43 H 4.883191 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977929 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032594 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742782 7.899966 7.000936 8.754355 7.067400 33 H 5.678765 7.567944 7.152583 11.175942 7.999192 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364406 5.084673 4.956135 9.801100 6.064947 45 H 2.554751 3.868033 3.482115 8.045066 4.412431 46 H 2.756353 4.800022 4.171414 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953858 7.854228 6.653592 27 C 8.631967 9.526700 9.276598 8.065693 6.996286 28 C 10.018283 10.911248 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451178 9.325318 30 C 10.267717 11.364900 11.380584 10.295877 9.077240 31 C 8.911588 10.035207 10.113273 9.079628 7.826270 32 H 7.823551 8.251844 7.974946 7.226935 6.743108 33 H 9.005254 9.959597 10.014576 9.120694 8.074669 34 H 5.036436 5.925836 5.772511 4.664967 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289404 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959405 8.577511 7.315499 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959052 44 H 7.010634 8.165491 8.485959 7.726759 6.498285 45 H 5.331491 6.429966 6.739191 6.040897 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430773 6.214703 7.003710 7.075295 33 H 3.018905 3.481519 3.849923 3.845894 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311528 39 H 8.080994 8.106296 9.389797 10.528995 10.516386 40 H 5.844086 6.074357 7.418303 8.428354 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686412 4.788436 5.494095 5.260590 47 H 4.010217 4.749823 5.681562 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954913 4.911319 0.000000 35 H 2.820579 7.100367 4.726620 3.485012 0.000000 36 H 7.826836 8.702815 8.494188 5.181380 5.218364 37 H 9.080465 8.285104 9.183358 5.565414 6.814443 38 H 10.967220 8.999721 10.797575 6.948136 8.936905 39 H 9.378623 7.280350 9.397989 4.963878 8.061433 40 H 7.076265 6.399058 7.495910 2.707371 5.603930 41 H 3.371094 5.068171 4.058589 3.174318 4.530464 42 H 3.392060 7.764018 4.608197 6.933762 6.070016 43 H 2.137565 7.881424 3.954693 6.553470 4.571054 44 H 2.792003 5.162236 2.694245 3.639105 2.571643 45 H 4.094197 4.606679 3.797307 2.549808 3.052568 46 H 4.261731 7.299518 6.146605 2.623857 3.063630 47 H 4.435728 8.523278 6.748379 3.873245 2.518946 48 H 3.082649 7.767277 5.619037 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325103 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737218 9.999349 7.254173 5.385830 42 H 11.086352 12.184561 13.838432 11.504236 9.449559 43 H 9.710698 11.110907 13.067720 11.483654 9.191331 44 H 5.971073 7.013183 8.966913 8.252862 6.073580 45 H 4.767252 5.424367 7.242436 6.626223 4.571458 46 H 5.816236 6.863620 8.427883 6.311736 3.970340 47 H 5.433840 7.013329 8.901906 7.516229 5.117632 48 H 6.732682 8.112856 9.909472 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524540 6.458492 6.095850 4.759806 4.397127 47 H 4.917696 6.928894 6.018019 4.917783 4.842364 48 H 3.562239 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372191649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828282002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000003229 -0.000002089 2 9 -0.000000470 -0.000001515 -0.000000904 3 9 0.000002307 0.000003058 0.000001460 4 8 0.000000672 0.000000863 0.000000340 5 7 -0.000002118 0.000000729 0.000000910 6 7 -0.000002279 0.000001401 0.000001669 7 7 -0.000002961 0.000002207 0.000002221 8 7 0.000000442 -0.000001002 -0.000000758 9 7 -0.000000057 0.000001720 0.000001094 10 6 -0.000002891 0.000002489 0.000002233 11 6 -0.000002351 0.000001463 0.000001499 12 6 -0.000001540 -0.000000453 0.000000116 13 6 0.000000205 -0.000000117 -0.000000098 14 6 0.000000822 -0.000001345 -0.000001010 15 6 0.000002470 -0.000001055 -0.000001294 16 6 0.000000334 -0.000001661 -0.000001272 17 6 -0.000000468 -0.000002821 -0.000001758 18 6 -0.000000041 -0.000001573 -0.000000995 19 6 0.000000109 0.000001032 0.000000880 20 6 -0.000000036 -0.000000900 -0.000000538 21 6 -0.000000841 -0.000001349 -0.000000743 22 6 -0.000000867 -0.000000683 -0.000000258 23 6 -0.000000111 0.000000500 0.000000267 24 6 0.000000750 0.000000943 0.000000360 25 6 0.000000718 0.000000265 0.000000008 26 6 0.000000584 0.000000339 0.000000101 27 6 0.000001351 0.000001508 0.000000633 28 6 0.000001629 0.000001920 0.000000878 29 6 0.000001295 0.000001199 0.000000488 30 6 0.000000599 0.000000024 -0.000000150 31 6 0.000000199 -0.000000354 -0.000000314 32 1 -0.000003176 0.000003139 0.000002843 33 1 -0.000002344 0.000000855 0.000001158 34 1 0.000000534 0.000000488 0.000000213 35 1 0.000000407 -0.000001997 -0.000001425 36 1 -0.000000789 -0.000003497 -0.000002111 37 1 -0.000001465 -0.000002242 -0.000001136 38 1 -0.000001428 -0.000001078 -0.000000346 39 1 0.000001370 0.000001820 0.000000893 40 1 0.000001343 0.000000639 0.000000091 41 1 0.000001582 0.000002094 0.000001004 42 1 0.000001557 0.000001545 0.000000654 43 1 0.000000270 -0.000000579 -0.000000449 44 1 -0.000001902 -0.000001016 -0.000000231 45 1 -0.000001785 -0.000000694 0.000000008 46 1 0.000002870 -0.000000343 -0.000000930 47 1 0.000002897 -0.000001910 -0.000001974 48 1 0.000002789 -0.000000827 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000029 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= -1.41D-11 DEPred=-4.23D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.47067757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.842872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101073 6 7 0 2.099159 10.864261 5.943957 7 7 0 2.720097 12.465440 4.470023 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815257 4.274196 11.918044 10 6 0 3.051920 11.679441 5.526754 11 6 0 1.474347 12.097758 4.227891 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318525 4.368459 15 6 0 -1.373733 7.096053 3.443589 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745693 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051707 22 6 0 0.858104 5.860037 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254298 5.358977 8.967165 25 6 0 1.297602 5.920734 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711753 6.008369 33 1 0 0.825615 12.483197 3.454287 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102574 8.976083 37 1 0 -0.985669 6.857099 10.482781 38 1 0 0.698387 5.840229 11.965568 39 1 0 3.167628 4.944031 8.553193 40 1 0 1.457857 5.943434 7.062750 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530397 10.966649 -0.887193 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972228 11.058486 4.867400 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493023 6.482792 3.647101 47 1 0 -2.268685 6.487751 3.597695 48 1 0 -1.344297 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494336 2.822015 0.000000 6 N 5.903547 5.169916 6.066632 3.049075 1.349048 7 N 7.600609 5.291524 5.338546 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345731 12.620655 13.038711 8.928113 10.060445 10 C 7.186171 5.817387 5.932479 3.982873 2.080086 11 C 6.561668 3.987713 5.025053 3.737055 1.345318 12 C 4.052620 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759632 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894878 9.063125 20 C 3.980492 7.581793 9.431818 4.690863 5.974308 21 C 4.701271 8.664640 10.770019 6.003680 6.946029 22 C 6.075833 9.885866 11.548662 6.882471 7.847675 23 C 6.760517 10.151415 11.123770 6.684768 7.900954 24 C 6.290485 9.250092 9.833368 5.536759 7.061169 25 C 4.973157 7.935806 8.917153 4.407180 6.050396 26 C 5.253348 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683151 3.632074 32 H 7.976570 6.891710 6.553102 4.702681 3.121996 33 H 6.739740 3.371357 4.819689 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007182 6.785040 37 H 4.427606 8.672806 11.300079 6.506772 7.189625 38 H 6.778053 10.746988 12.588985 7.901552 8.687672 39 H 7.115987 9.694376 9.672144 5.731801 7.401247 40 H 4.910686 7.321584 7.925061 3.572355 5.577238 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115150 2.312183 6.119312 3.364116 2.073144 45 H 3.468117 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648066 5.540265 2.598877 5.137940 47 H 3.519457 4.381916 6.627883 3.930627 5.937805 48 H 4.645587 3.478849 4.927516 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811673 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157884 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880534 5.955005 17 C 5.975134 7.989153 2.304894 7.760506 7.295624 18 C 5.184267 7.302431 1.376093 6.856753 6.486264 19 C 8.127970 10.255596 6.472094 1.163149 8.968490 20 C 5.548389 7.778881 2.454813 5.389979 6.765634 21 C 6.433604 8.692744 3.724313 4.831485 7.614240 22 C 7.146319 9.399240 4.867687 3.508779 8.213940 23 C 7.079893 9.276828 5.075493 2.592392 8.043704 24 C 6.282674 8.422771 4.238722 3.510132 7.240228 25 C 5.466531 7.634852 2.858028 4.833092 6.560860 26 C 3.970472 4.236541 4.396730 11.259697 4.553490 27 C 4.302728 4.256870 5.161152 11.412798 4.605514 28 C 5.370627 4.787565 6.516202 12.722895 5.422537 29 C 6.071516 5.271219 7.188681 13.818818 6.119098 30 C 5.841225 5.250450 6.664542 13.701314 6.079288 31 C 4.860589 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501754 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146041 34 H 3.220336 4.959857 1.883494 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837853 8.880968 3.348658 7.721339 8.147735 37 H 6.795176 9.018838 4.065616 5.637398 8.007453 38 H 7.966357 10.206073 5.828411 3.488495 9.005212 39 H 6.557351 8.569956 4.881162 3.491464 7.385016 40 H 5.086994 7.131062 2.510441 5.649563 6.148342 41 H 4.084752 4.315102 4.907274 10.598838 4.391761 42 H 7.009715 5.978371 8.265161 14.817331 6.928554 43 H 6.645917 5.945723 7.426262 14.618493 6.865282 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840572 2.961148 9.583719 6.565431 47 H 6.613384 7.834645 3.474053 10.542408 7.680088 48 H 6.031486 6.810635 4.159026 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259320 8.881903 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280668 6.320709 6.463660 6.130268 6.765420 22 C 9.149045 7.396769 7.524669 7.324615 7.873633 23 C 9.148684 7.595586 7.557666 7.515907 7.905020 24 C 8.275277 6.769652 6.535001 6.570472 6.833003 25 C 7.311276 5.579267 5.285955 5.210503 5.525361 26 C 3.187477 2.502561 1.520227 2.534745 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135826 5.140769 30 C 4.214213 4.366170 3.844328 4.425915 4.669257 31 C 3.565257 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522900 6.465581 6.754523 6.299390 7.053928 38 H 9.981504 8.251824 8.484831 8.258919 8.859734 39 H 8.529433 7.239268 6.882688 7.046285 7.166813 40 H 6.775869 5.112860 4.579444 4.582293 4.737590 41 H 3.843129 3.799798 2.721869 3.875352 3.838899 42 H 5.323019 6.092462 5.430840 6.189789 6.112519 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713689 32 H 6.742786 7.899969 7.000943 8.754373 7.067410 33 H 5.678763 7.567936 7.152580 11.175949 7.999193 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364401 5.084664 4.956129 9.801098 6.064942 45 H 2.554750 3.868027 3.482111 8.045064 4.412427 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970249 9.002731 8.953857 7.854235 6.653601 27 C 8.631959 9.526693 9.276598 8.065701 6.996295 28 C 10.018274 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113272 9.079635 7.826278 32 H 7.823542 8.251838 7.974962 7.226974 6.743144 33 H 9.005237 9.959584 10.014582 9.120717 8.074691 34 H 5.036428 5.925829 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577511 7.315507 6.349742 42 H 11.861377 12.843070 12.665590 11.468487 10.366067 43 H 11.001871 12.151918 12.250623 11.211196 9.959059 44 H 7.010617 8.165476 8.485956 7.726768 6.498295 45 H 5.331473 6.429951 6.739188 6.040907 4.859256 46 H 6.417608 7.396499 7.258844 6.092111 4.864795 47 H 6.812398 7.961409 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891407 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214690 7.003695 7.075284 33 H 3.018911 3.481530 3.849933 3.845898 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076811 10.449920 11.100004 10.460130 38 H 9.978300 10.545609 11.931028 12.767673 12.311517 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844104 6.074376 7.418320 8.428370 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207392 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826834 8.702818 8.494178 5.181379 5.218364 37 H 9.080450 8.285077 9.183325 5.565401 6.814437 38 H 10.967208 8.999702 10.797552 6.948126 8.936902 39 H 9.378636 7.280408 9.398026 4.963891 8.061437 40 H 7.076280 6.399114 7.495949 2.707393 5.603934 41 H 3.371094 5.068163 4.058603 3.174318 4.530464 42 H 3.392060 7.764002 4.608201 6.933762 6.070017 43 H 2.137565 7.881412 3.954688 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549807 3.052572 46 H 4.261734 7.299519 6.146613 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082652 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999338 7.254189 5.385850 42 H 11.086352 12.184545 13.838420 11.504251 9.449575 43 H 9.710697 11.110891 13.067708 11.483667 9.191345 44 H 5.971063 7.013154 8.966891 8.252880 6.073601 45 H 4.767246 5.424337 7.242414 6.626241 4.571483 46 H 5.816238 6.863623 8.427884 6.311726 3.970327 47 H 5.433846 7.013341 8.901915 7.516217 5.117617 48 H 6.732685 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018021 4.917781 4.842366 48 H 3.562238 5.191770 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371909209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827999524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 366. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000289 -0.000003215 -0.000002067 2 9 -0.000000458 -0.000001527 -0.000000880 3 9 0.000002337 0.000003044 0.000001452 4 8 0.000000703 0.000000827 0.000000451 5 7 -0.000002166 0.000000831 0.000001050 6 7 -0.000002363 0.000001500 0.000001511 7 7 -0.000002965 0.000002433 0.000002266 8 7 0.000000435 -0.000000962 -0.000000782 9 7 0.000000022 0.000001649 0.000001168 10 6 -0.000002790 0.000002284 0.000002324 11 6 -0.000002465 0.000001125 0.000001347 12 6 -0.000001438 -0.000000293 0.000000123 13 6 0.000000106 -0.000000091 -0.000000113 14 6 0.000000833 -0.000001229 -0.000001089 15 6 0.000002430 -0.000001108 -0.000001336 16 6 0.000000389 -0.000001759 -0.000001205 17 6 -0.000000376 -0.000002805 -0.000001774 18 6 -0.000000043 -0.000001610 -0.000001016 19 6 -0.000000225 0.000001272 0.000000587 20 6 -0.000000059 -0.000000869 -0.000000647 21 6 -0.000000802 -0.000001408 -0.000000658 22 6 -0.000000769 -0.000000751 -0.000000286 23 6 0.000000047 0.000000398 0.000000342 24 6 0.000000742 0.000000943 0.000000560 25 6 0.000000765 0.000000284 0.000000025 26 6 0.000000599 0.000000326 0.000000059 27 6 0.000001262 0.000001505 0.000000724 28 6 0.000001637 0.000001922 0.000000851 29 6 0.000001281 0.000001188 0.000000476 30 6 0.000000548 0.000000030 -0.000000097 31 6 0.000000262 -0.000000393 -0.000000314 32 1 -0.000003123 0.000003158 0.000002874 33 1 -0.000002313 0.000000874 0.000001158 34 1 0.000000612 0.000000487 0.000000157 35 1 0.000000412 -0.000002000 -0.000001420 36 1 -0.000000829 -0.000003477 -0.000002114 37 1 -0.000001490 -0.000002283 -0.000001133 38 1 -0.000001457 -0.000001102 -0.000000401 39 1 0.000001342 0.000001880 0.000000890 40 1 0.000001359 0.000000666 0.000000106 41 1 0.000001587 0.000002098 0.000001001 42 1 0.000001565 0.000001550 0.000000636 43 1 0.000000271 -0.000000575 -0.000000444 44 1 -0.000001902 -0.000001038 -0.000000199 45 1 -0.000001799 -0.000000716 -0.000000060 46 1 0.000002881 -0.000000341 -0.000000927 47 1 0.000002905 -0.000001900 -0.000001964 48 1 0.000002787 -0.000000824 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001452 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 0.000000037 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= 2.77D-11 DEPred=-4.84D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.03559371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000022 0.000004 NO Predicted change in Energy=-1.096772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701044 2 9 0 -2.023375 10.794029 2.825017 3 9 0 2.453625 9.489742 0.045721 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085632 11.151009 5.101072 6 7 0 2.099160 10.864260 5.943964 7 7 0 2.720116 12.465423 4.470019 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815261 4.274202 11.918044 10 6 0 3.051929 11.679430 5.526759 11 6 0 1.474365 12.097746 4.227884 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199561 14 6 0 -1.387693 8.318532 4.368462 15 6 0 -1.373740 7.096060 3.443592 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017583 4.745699 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089197 6.422512 10.051705 22 6 0 0.858087 5.860004 10.892430 23 6 0 2.036349 5.324094 10.351617 24 6 0 2.254317 5.359018 8.967170 25 6 0 1.297620 5.920772 8.135311 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329742 2.026557 28 6 0 1.341932 9.809626 0.732617 29 6 0 0.382597 10.608159 0.125778 30 6 0 -0.760673 10.930797 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019783 11.711740 6.008379 33 1 0 0.825640 12.483183 3.454272 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244081 8.951527 4.121468 36 1 0 -2.739456 7.102569 8.976082 37 1 0 -0.985702 6.857033 10.482778 38 1 0 0.698356 5.840167 11.965563 39 1 0 3.167661 4.944102 8.553200 40 1 0 1.457889 5.943499 7.062758 41 1 0 1.969169 8.714694 2.472974 42 1 0 0.530388 10.966638 -0.887199 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972222 11.058495 4.867397 45 1 0 -0.283422 10.075678 6.173361 46 1 0 -0.493031 6.482797 3.647101 47 1 0 -2.268692 6.487758 3.597702 48 1 0 -1.344309 7.409097 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869598 5.494342 2.822011 0.000000 6 N 5.903550 5.169919 6.066649 3.049077 1.349048 7 N 7.600617 5.291531 5.338549 4.400520 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341735 9 N 9.345731 12.620655 13.038711 8.928113 10.060440 10 C 7.186175 5.817392 5.932494 3.982868 2.080086 11 C 6.561678 3.987718 5.025049 3.737043 1.345318 12 C 4.052629 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650131 2.943414 5.023780 16 C 1.736077 4.198234 7.173793 2.924519 4.245058 17 C 1.715362 6.297668 9.523104 4.945675 5.866509 18 C 2.542094 6.307699 8.759632 4.032417 5.282370 19 C 8.185282 11.505860 12.148089 7.894878 9.063120 20 C 3.980493 7.581795 9.431818 4.690864 5.974308 21 C 4.701271 8.664654 10.770031 6.003694 6.946055 22 C 6.075833 9.885878 11.548673 6.882482 7.847697 23 C 6.760518 10.151416 11.123769 6.684769 7.900951 24 C 6.290487 9.250083 9.833355 5.536747 7.061140 25 C 4.973159 7.935796 8.917139 4.407165 6.050365 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590267 1.356292 4.072519 3.683150 3.632078 32 H 7.976571 6.891716 6.553123 4.702678 3.121997 33 H 6.739754 3.371364 4.819673 4.225088 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216571 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785048 37 H 4.427605 8.672831 11.300101 6.506795 7.189674 38 H 6.778052 10.747006 12.589003 7.901570 8.687708 39 H 7.115990 9.694358 9.672120 5.731778 7.401198 40 H 4.910690 7.321563 7.925033 3.572321 5.577181 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988992 6.016783 43 H 7.363400 2.559503 4.513597 5.765325 5.376942 44 H 4.115164 2.312181 6.119312 3.364116 2.073144 45 H 3.468124 3.841207 6.736671 2.722465 2.044615 46 H 4.222893 4.648063 5.540256 2.598878 5.137939 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645582 3.478846 4.927512 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373322 0.000000 9 N 9.058890 11.125130 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811657 0.000000 11 C 2.203812 1.321254 5.611513 11.217228 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595768 5.837902 2.467769 10.021154 5.687489 15 C 5.701950 6.829588 3.157887 10.329809 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975135 7.989159 2.304894 7.760507 7.295625 18 C 5.184264 7.302430 1.376093 6.856753 6.486260 19 C 8.127962 10.255581 6.472094 1.163149 8.968474 20 C 5.548384 7.778875 2.454813 5.389979 6.765627 21 C 6.433628 8.692768 3.724317 4.831485 7.614263 22 C 7.146339 9.399259 4.867690 3.508778 8.213958 23 C 7.079886 9.276815 5.075494 2.592391 8.043691 24 C 6.282638 8.422726 4.238720 3.510132 7.240182 25 C 5.466492 7.634808 2.858025 4.833092 6.560814 26 C 3.970479 4.236542 4.396730 11.259697 4.553496 27 C 4.302740 4.256870 5.161150 11.412798 4.605524 28 C 5.370642 4.787570 6.516201 12.722895 5.422551 29 C 6.071529 5.271229 7.188680 13.818818 6.119113 30 C 5.841236 5.250459 6.664542 13.701315 6.079300 31 C 4.860596 4.753976 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310788 9.501733 1.081547 33 H 3.231305 2.149673 6.098002 12.163907 3.146042 34 H 3.220333 4.959845 1.883495 8.088091 4.327512 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837855 8.880975 3.348658 7.721342 8.147738 37 H 6.795223 9.018890 4.065623 5.637397 8.007503 38 H 7.966393 10.206111 5.828415 3.488495 9.005249 39 H 6.557292 8.569885 4.881158 3.491465 7.384944 40 H 5.086926 7.130988 2.510434 5.649562 6.148265 41 H 4.084765 4.315098 4.907273 10.598838 4.391768 42 H 7.009730 5.978382 8.265160 14.817332 6.928570 43 H 6.645926 5.945735 7.426262 14.618494 6.865294 44 H 3.260385 3.971236 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840563 2.961152 9.583724 6.565428 47 H 6.613384 7.834642 3.474054 10.542410 7.680086 48 H 6.031491 6.810633 4.159029 11.274094 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731515 4.782192 3.914760 4.692837 18 C 6.609502 4.329699 4.227930 3.662466 4.346791 19 C 10.259310 8.881904 8.854028 8.890794 9.230503 20 C 7.305626 5.296645 5.227194 4.916818 5.465515 21 C 8.280695 6.320734 6.463675 6.130273 6.765418 22 C 9.149066 7.396789 7.524681 7.324620 7.873632 23 C 9.148677 7.595589 7.557667 7.515908 7.905023 24 C 8.275241 6.769635 6.534990 6.570470 6.833010 25 C 7.311240 5.579248 5.285942 5.210500 5.525368 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179703 4.690365 3.804121 4.784724 4.699756 29 C 4.498677 5.047431 4.346545 5.135824 5.140764 30 C 4.214217 4.366170 3.844328 4.425913 4.669253 31 C 3.565260 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804051 5.818805 34 H 4.338182 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077962 5.685121 5.841081 4.953382 5.698567 37 H 8.522951 6.465624 6.754548 6.299400 7.053924 38 H 9.981541 8.251856 8.484849 8.258925 8.859731 39 H 8.529375 7.239238 6.882668 7.046280 7.166823 40 H 6.775805 5.112821 4.579417 4.582287 4.737603 41 H 3.843120 3.799800 2.721869 3.875350 3.838895 42 H 5.323022 6.092463 5.430839 6.189787 6.112514 43 H 4.883191 5.049012 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199845 7.934001 12.646730 9.046244 31 C 4.513044 6.827970 6.574228 11.410094 7.713691 32 H 6.742781 7.899968 7.000936 8.754353 7.067400 33 H 5.678765 7.567948 7.152584 11.175941 7.999193 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727793 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826045 44 H 3.364407 5.084676 4.956137 9.801101 6.064949 45 H 2.554751 3.868037 3.482118 8.045067 4.412432 46 H 2.756353 4.800021 4.171414 8.521415 5.053214 47 H 2.703748 4.533897 4.422267 9.434098 5.598106 48 H 3.435149 5.727509 5.398276 10.192255 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002743 8.953858 7.854224 6.653588 27 C 8.631972 9.526704 9.276599 8.065689 6.996281 28 C 10.018287 10.911252 10.636135 9.404692 8.362118 29 C 10.782684 11.776751 11.628586 10.451174 9.325314 30 C 10.267722 11.364904 11.380585 10.295873 9.077236 31 C 8.911593 10.035211 10.113274 9.079624 7.826266 32 H 7.823563 8.251854 7.974944 7.226921 6.743094 33 H 9.005264 9.959606 10.014576 9.120685 8.074659 34 H 5.036440 5.925840 5.772512 4.664964 3.476276 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180962 8.959409 8.577511 7.315494 6.349727 42 H 11.861390 12.843082 12.665591 11.468475 10.366054 43 H 11.001885 12.151930 12.250624 11.211186 9.959048 44 H 7.010643 8.165498 8.485960 7.726754 6.498279 45 H 5.331501 6.429974 6.739192 6.040892 4.859237 46 H 6.417607 7.396499 7.258849 6.092121 4.864805 47 H 6.812387 7.961400 8.093384 7.110757 5.799134 48 H 7.819727 8.912244 8.891411 7.766874 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003714 7.075298 33 H 3.018902 3.481515 3.849919 3.845891 3.420912 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273264 9.076835 10.449943 11.100028 10.460155 38 H 9.978318 10.545627 11.931047 12.767692 12.311536 39 H 8.080987 8.106288 9.389789 10.528987 10.516379 40 H 5.844077 6.074347 7.418293 8.428345 8.269189 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686409 4.788433 5.494092 5.260588 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954912 4.911316 0.000000 35 H 2.820579 7.100366 4.726620 3.485012 0.000000 36 H 7.826837 8.702817 8.494192 5.181381 5.218363 37 H 9.080475 8.285125 9.183377 5.565422 6.814447 38 H 10.967227 8.999738 10.797589 6.948141 8.936908 39 H 9.378616 7.280326 9.397972 4.963872 8.061431 40 H 7.076257 6.399032 7.495891 2.707359 5.603927 41 H 3.371094 5.068174 4.058585 3.174318 4.530463 42 H 3.392060 7.764022 4.608194 6.933762 6.070016 43 H 2.137565 7.881426 3.954692 6.553470 4.571054 44 H 2.792004 5.162236 2.694247 3.639105 2.571644 45 H 4.094197 4.606679 3.797308 2.549808 3.052567 46 H 4.261730 7.299518 6.146601 2.623858 3.063630 47 H 4.435728 8.523278 6.748377 3.873245 2.518947 48 H 3.082648 7.767279 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737226 9.999356 7.254164 5.385819 42 H 11.086353 12.184570 13.838439 11.504229 9.449550 43 H 9.710699 11.110916 13.067727 11.483648 9.191323 44 H 5.971076 7.013199 8.966924 8.252853 6.073568 45 H 4.767256 5.424384 7.242447 6.626212 4.571444 46 H 5.816235 6.863618 8.427881 6.311740 3.970346 47 H 5.433837 7.013323 8.901901 7.516234 5.117640 48 H 6.732680 8.112855 9.909471 8.021027 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524537 6.458489 6.095849 4.759806 4.397127 47 H 4.917695 6.928892 6.018019 4.917783 4.842364 48 H 3.562238 5.191764 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371559153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827649541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000022 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000003229 -0.000002098 2 9 -0.000000456 -0.000001521 -0.000000914 3 9 0.000002307 0.000003061 0.000001451 4 8 0.000000641 0.000000874 0.000000317 5 7 -0.000002035 0.000000690 0.000000923 6 7 -0.000002348 0.000001418 0.000001549 7 7 -0.000002883 0.000002254 0.000002143 8 7 0.000000425 -0.000001016 -0.000000694 9 7 -0.000000067 0.000001734 0.000001085 10 6 -0.000002930 0.000002456 0.000002337 11 6 -0.000002435 0.000001419 0.000001604 12 6 -0.000001530 -0.000000459 0.000000130 13 6 0.000000285 -0.000000077 -0.000000107 14 6 0.000000807 -0.000001382 -0.000001008 15 6 0.000002490 -0.000001043 -0.000001281 16 6 0.000000371 -0.000001666 -0.000001231 17 6 -0.000000488 -0.000002828 -0.000001744 18 6 -0.000000010 -0.000001540 -0.000001113 19 6 0.000000116 0.000001014 0.000000884 20 6 -0.000000036 -0.000000913 -0.000000500 21 6 -0.000000855 -0.000001335 -0.000000750 22 6 -0.000000834 -0.000000698 -0.000000271 23 6 -0.000000124 0.000000511 0.000000288 24 6 0.000000742 0.000000949 0.000000352 25 6 0.000000729 0.000000247 -0.000000005 26 6 0.000000568 0.000000359 0.000000101 27 6 0.000001343 0.000001518 0.000000634 28 6 0.000001647 0.000001897 0.000000911 29 6 0.000001285 0.000001215 0.000000471 30 6 0.000000598 0.000000024 -0.000000152 31 6 0.000000209 -0.000000369 -0.000000272 32 1 -0.000003159 0.000003154 0.000002832 33 1 -0.000002346 0.000000856 0.000001137 34 1 0.000000522 0.000000490 0.000000234 35 1 0.000000393 -0.000001991 -0.000001428 36 1 -0.000000779 -0.000003507 -0.000002103 37 1 -0.000001470 -0.000002235 -0.000001142 38 1 -0.000001436 -0.000001076 -0.000000345 39 1 0.000001369 0.000001822 0.000000891 40 1 0.000001336 0.000000646 0.000000095 41 1 0.000001577 0.000002100 0.000000996 42 1 0.000001556 0.000001546 0.000000649 43 1 0.000000269 -0.000000577 -0.000000455 44 1 -0.000001902 -0.000001019 -0.000000250 45 1 -0.000001789 -0.000000683 0.000000002 46 1 0.000002857 -0.000000339 -0.000000933 47 1 0.000002888 -0.000001919 -0.000001978 48 1 0.000002788 -0.000000831 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001451 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 0.000000029 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= -4.09D-11 DEPred=-1.10D-11 R= 3.73D+00 Trust test= 3.73D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.74100803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00000 0.00000 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.211709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980037 6.701042 2 9 0 -2.023376 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045725 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101073 6 7 0 2.099160 10.864260 5.943959 7 7 0 2.720102 12.465435 4.470021 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815258 4.274199 11.918045 10 6 0 3.051923 11.679438 5.526754 11 6 0 1.474352 12.097755 4.227889 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085827 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295586 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745695 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089184 6.422538 10.051707 22 6 0 0.858099 5.860029 10.892432 23 6 0 2.036348 5.324092 10.351617 24 6 0 2.254303 5.358988 8.967167 25 6 0 1.297607 5.920744 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341937 9.809633 0.732620 29 6 0 0.382602 10.608166 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019779 11.711749 6.008371 33 1 0 0.825622 12.483194 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739454 7.102570 8.976082 37 1 0 -0.985678 6.857082 10.482779 38 1 0 0.698378 5.840213 11.965567 39 1 0 3.167637 4.944051 8.553196 40 1 0 1.457866 5.943451 7.062753 41 1 0 1.969173 8.714699 2.472976 42 1 0 0.530394 10.966646 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972226 11.058488 4.867400 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493026 6.482793 3.647101 47 1 0 -2.268687 6.487753 3.597697 48 1 0 -1.344301 7.409093 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869596 5.494337 2.822014 0.000000 6 N 5.903550 5.169916 6.066636 3.049076 1.349048 7 N 7.600613 5.291525 5.338547 4.400529 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341737 9 N 9.345731 12.620655 13.038711 8.928113 10.060443 10 C 7.186174 5.817388 5.932483 3.982872 2.080086 11 C 6.561672 3.987714 5.025053 3.737052 1.345318 12 C 4.052623 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831056 15 C 3.744856 3.805213 5.650134 2.943412 5.023781 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866505 18 C 2.542094 6.307697 8.759632 4.032415 5.282369 19 C 8.185282 11.505859 12.148089 7.894878 9.063123 20 C 3.980492 7.581794 9.431819 4.690863 5.974308 21 C 4.701271 8.664643 10.770023 6.003684 6.946035 22 C 6.075833 9.885869 11.548665 6.882474 7.847681 23 C 6.760517 10.151415 11.123770 6.684769 7.900953 24 C 6.290485 9.250090 9.833365 5.536756 7.061161 25 C 4.973157 7.935804 8.917149 4.407176 6.050388 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575218 28 C 7.601750 4.083195 1.345368 4.031754 4.576938 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356291 4.072519 3.683150 3.632075 32 H 7.976572 6.891711 6.553108 4.702681 3.121996 33 H 6.739744 3.371358 4.819686 4.225098 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857146 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209383 10.602738 6.007183 6.785043 37 H 4.427606 8.672812 11.300085 6.506778 7.189638 38 H 6.778053 10.746992 12.588990 7.901557 8.687681 39 H 7.115988 9.694372 9.672138 5.731795 7.401233 40 H 4.910687 7.321579 7.925054 3.572346 5.577223 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988992 6.016778 43 H 7.363399 2.559503 4.513596 5.765325 5.376938 44 H 4.115155 2.312182 6.119312 3.364116 2.073144 45 H 3.468120 3.841210 6.736669 2.722465 2.044616 46 H 4.222895 4.648065 5.540263 2.598877 5.137940 47 H 3.519453 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373328 0.000000 9 N 9.058896 11.125141 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811668 0.000000 11 C 2.203812 1.321254 5.611517 11.217234 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157885 10.329807 6.703240 16 C 4.697467 6.389790 1.303871 8.880534 5.955005 17 C 5.975136 7.989156 2.304894 7.760506 7.295626 18 C 5.184267 7.302432 1.376093 6.856753 6.486264 19 C 8.127968 10.255592 6.472094 1.163149 8.968485 20 C 5.548388 7.778880 2.454813 5.389979 6.765633 21 C 6.433610 8.692750 3.724314 4.831485 7.614246 22 C 7.146324 9.399245 4.867688 3.508779 8.213944 23 C 7.079891 9.276824 5.075493 2.592391 8.043700 24 C 6.282664 8.422759 4.238721 3.510132 7.240215 25 C 5.466521 7.634841 2.858027 4.833092 6.560848 26 C 3.970473 4.236541 4.396730 11.259697 4.553491 27 C 4.302731 4.256870 5.161151 11.412798 4.605517 28 C 5.370631 4.787566 6.516201 12.722895 5.422540 29 C 6.071519 5.271222 7.188681 13.818818 6.119102 30 C 5.841228 5.250451 6.664542 13.701314 6.079290 31 C 4.860591 4.753971 5.332191 12.487253 5.347587 32 H 2.100277 2.150284 6.310796 9.501748 1.081547 33 H 3.231305 2.149673 6.098005 12.163913 3.146041 34 H 3.220335 4.959854 1.883494 8.088090 4.327518 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837856 8.880972 3.348658 7.721339 8.147738 37 H 6.795189 9.018852 4.065618 5.637398 8.007467 38 H 7.966367 10.206083 5.828412 3.488495 9.005222 39 H 6.557335 8.569937 4.881161 3.491465 7.384997 40 H 5.086975 7.131043 2.510439 5.649563 6.148321 41 H 4.084755 4.315102 4.907274 10.598839 4.391763 42 H 7.009719 5.978373 8.265161 14.817332 6.928558 43 H 6.645919 5.945725 7.426262 14.618493 6.865285 44 H 3.260386 3.971234 4.055447 10.893033 4.124815 45 H 2.520157 4.199225 2.741641 9.135515 3.756952 46 H 5.585001 6.840570 2.961150 9.583721 6.565431 47 H 6.613384 7.834644 3.474054 10.542410 7.680088 48 H 6.031487 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158654 4.731509 4.782190 3.914760 4.692839 18 C 6.609501 4.329695 4.227928 3.662465 4.346791 19 C 10.259317 8.881902 8.854027 8.890794 9.230501 20 C 7.305628 5.296641 5.227192 4.916818 5.465514 21 C 8.280675 6.320715 6.463664 6.130269 6.765420 22 C 9.149050 7.396773 7.524672 7.324616 7.873633 23 C 9.148682 7.595586 7.557666 7.515907 7.905021 24 C 8.275267 6.769647 6.534998 6.570472 6.833006 25 C 7.311266 5.579262 5.285952 5.210502 5.525363 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179706 4.690363 3.804121 4.784725 4.699759 29 C 4.498676 5.047431 4.346545 5.135825 5.140768 30 C 4.214214 4.366170 3.844328 4.425914 4.669256 31 C 3.565258 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519122 4.804053 5.818810 34 H 4.338190 2.656878 1.921419 2.480037 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953383 5.698570 37 H 8.522913 6.465592 6.754529 6.299392 7.053927 38 H 9.981513 8.251832 8.484836 8.258920 8.859734 39 H 8.529418 7.239260 6.882682 7.046284 7.166816 40 H 6.775852 5.112849 4.579437 4.582292 4.737594 41 H 3.843128 3.799798 2.721869 3.875351 3.838897 42 H 5.323020 6.092462 5.430840 6.189789 6.112518 43 H 4.883186 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742785 7.899971 7.000942 8.754368 7.067408 33 H 5.678764 7.567940 7.152581 11.175946 7.999193 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364403 5.084668 4.956130 9.801097 6.064944 45 H 2.554751 3.868031 3.482113 8.045063 4.412428 46 H 2.756352 4.800022 4.171414 8.521412 5.053212 47 H 2.703750 4.533902 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653597 27 C 8.631962 9.526696 9.276599 8.065698 6.996291 28 C 10.018278 10.911244 10.636135 9.404701 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325324 30 C 10.267711 11.364895 11.380584 10.295881 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826275 32 H 7.823548 8.251843 7.974958 7.226960 6.743131 33 H 9.005244 9.959590 10.014580 9.120708 8.074683 34 H 5.036431 5.925832 5.772511 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315504 6.349738 42 H 11.861381 12.843073 12.665591 11.468484 10.366064 43 H 11.001875 12.151920 12.250624 11.211194 9.959056 44 H 7.010623 8.165481 8.485956 7.726763 6.498290 45 H 5.331480 6.429956 6.739188 6.040902 4.859250 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961407 8.093384 7.110750 5.799126 48 H 7.819728 8.912243 8.891408 7.766870 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430767 6.214694 7.003700 7.075287 33 H 3.018909 3.481527 3.849930 3.845897 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273245 9.076817 10.449926 11.100010 10.460136 38 H 9.978304 10.545614 11.931033 12.767678 12.311521 39 H 8.081003 8.106306 9.389806 10.529004 10.516394 40 H 5.844097 6.074369 7.418314 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466088 5.684562 6.107404 5.411576 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207391 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954919 4.911325 0.000000 35 H 2.820579 7.100367 4.726618 3.485011 0.000000 36 H 7.826835 8.702820 8.494183 5.181379 5.218364 37 H 9.080456 8.285091 9.183338 5.565406 6.814439 38 H 10.967213 8.999712 10.797561 6.948130 8.936903 39 H 9.378631 7.280386 9.398012 4.963886 8.061435 40 H 7.076274 6.399092 7.495933 2.707384 5.603933 41 H 3.371094 5.068166 4.058599 3.174318 4.530464 42 H 3.392060 7.764007 4.608200 6.933762 6.070017 43 H 2.137565 7.881415 3.954689 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571643 45 H 4.094198 4.606680 3.797305 2.549807 3.052571 46 H 4.261733 7.299519 6.146610 2.623855 3.063630 47 H 4.435729 8.523279 6.748379 3.873244 2.518946 48 H 3.082651 7.767275 5.619039 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737209 9.999343 7.254183 5.385842 42 H 11.086352 12.184552 13.838425 11.504246 9.449569 43 H 9.710698 11.110897 13.067712 11.483662 9.191340 44 H 5.971068 7.013165 8.966899 8.252872 6.073592 45 H 4.767250 5.424349 7.242422 6.626232 4.571471 46 H 5.816236 6.863621 8.427884 6.311730 3.970333 47 H 5.433843 7.013336 8.901912 7.516223 5.117624 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524542 6.458495 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917782 4.842366 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371623058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827713409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003220 -0.000002049 2 9 -0.000000460 -0.000001526 -0.000000880 3 9 0.000002351 0.000003044 0.000001442 4 8 0.000000684 0.000000805 0.000000463 5 7 -0.000002084 0.000000716 0.000001164 6 7 -0.000002502 0.000001575 0.000001363 7 7 -0.000002797 0.000002490 0.000002303 8 7 0.000000414 -0.000000957 -0.000000778 9 7 -0.000000038 0.000001684 0.000001113 10 6 -0.000002771 0.000002264 0.000002341 11 6 -0.000002626 0.000001044 0.000001396 12 6 -0.000001387 -0.000000216 0.000000135 13 6 0.000000124 -0.000000084 -0.000000128 14 6 0.000000822 -0.000001224 -0.000001120 15 6 0.000002430 -0.000001099 -0.000001333 16 6 0.000000462 -0.000001782 -0.000001188 17 6 -0.000000431 -0.000002798 -0.000001732 18 6 -0.000000017 -0.000001591 -0.000001106 19 6 -0.000000012 0.000001148 0.000000775 20 6 -0.000000055 -0.000000887 -0.000000602 21 6 -0.000000839 -0.000001384 -0.000000685 22 6 -0.000000862 -0.000000710 -0.000000258 23 6 -0.000000007 0.000000427 0.000000298 24 6 0.000000755 0.000000950 0.000000457 25 6 0.000000730 0.000000306 -0.000000018 26 6 0.000000588 0.000000332 0.000000048 27 6 0.000001234 0.000001512 0.000000746 28 6 0.000001640 0.000001913 0.000000865 29 6 0.000001273 0.000001199 0.000000467 30 6 0.000000537 0.000000029 -0.000000084 31 6 0.000000297 -0.000000422 -0.000000305 32 1 -0.000003124 0.000003166 0.000002863 33 1 -0.000002330 0.000000901 0.000001114 34 1 0.000000625 0.000000496 0.000000144 35 1 0.000000408 -0.000002001 -0.000001418 36 1 -0.000000822 -0.000003477 -0.000002120 37 1 -0.000001470 -0.000002282 -0.000001134 38 1 -0.000001445 -0.000001101 -0.000000366 39 1 0.000001369 0.000001855 0.000000890 40 1 0.000001356 0.000000657 0.000000117 41 1 0.000001591 0.000002099 0.000000998 42 1 0.000001568 0.000001552 0.000000631 43 1 0.000000270 -0.000000573 -0.000000448 44 1 -0.000001898 -0.000001050 -0.000000201 45 1 -0.000001810 -0.000000711 -0.000000073 46 1 0.000002883 -0.000000342 -0.000000926 47 1 0.000002903 -0.000001902 -0.000001965 48 1 0.000002788 -0.000000826 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000033 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= 3.64D-12 DEPred=-6.21D-12 R=-5.86D-01 Trust test=-5.86D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.82250567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.067367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980036 6.701043 2 9 0 -2.023376 10.794029 2.825018 3 9 0 2.453624 9.489743 0.045720 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085633 11.151008 5.101073 6 7 0 2.099159 10.864257 5.943967 7 7 0 2.720118 12.465420 4.470023 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815262 4.274206 11.918045 10 6 0 3.051929 11.679427 5.526762 11 6 0 1.474367 12.097744 4.227886 12 6 0 -0.145477 10.401979 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318532 4.368461 15 6 0 -1.373741 7.096060 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745702 11.214967 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089196 6.422514 10.051705 22 6 0 0.858088 5.860006 10.892430 23 6 0 2.036350 5.324097 10.351617 24 6 0 2.254318 5.359019 8.967170 25 6 0 1.297620 5.920773 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809626 0.732616 29 6 0 0.382597 10.608160 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019783 11.711735 6.008384 33 1 0 0.825644 12.483183 3.454274 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739457 7.102566 8.976081 37 1 0 -0.985701 6.857035 10.482777 38 1 0 0.698357 5.840170 11.965563 39 1 0 3.167662 4.944103 8.553200 40 1 0 1.457889 5.943499 7.062758 41 1 0 1.969168 8.714694 2.472973 42 1 0 0.530387 10.966639 -0.887199 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972221 11.058495 4.867397 45 1 0 -0.283424 10.075678 6.173361 46 1 0 -0.493031 6.482797 3.647100 47 1 0 -2.268693 6.487759 3.597701 48 1 0 -1.344310 7.409098 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869599 5.494343 2.822010 0.000000 6 N 5.903549 5.169919 6.066651 3.049076 1.349048 7 N 7.600618 5.291533 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345732 12.620655 13.038711 8.928113 10.060436 10 C 7.186174 5.817394 5.932496 3.982867 2.080086 11 C 6.561680 3.987721 5.025050 3.737042 1.345318 12 C 4.052630 3.007531 5.792423 2.422962 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744852 3.805211 5.650131 2.943414 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866508 18 C 2.542094 6.307699 8.759632 4.032416 5.282368 19 C 8.185283 11.505859 12.148089 7.894878 9.063116 20 C 3.980493 7.581795 9.431818 4.690864 5.974305 21 C 4.701271 8.664653 10.770031 6.003693 6.946052 22 C 6.075833 9.885877 11.548673 6.882482 7.847693 23 C 6.760518 10.151415 11.123769 6.684769 7.900947 24 C 6.290487 9.250083 9.833355 5.536747 7.061137 25 C 4.973159 7.935796 8.917139 4.407165 6.050363 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590268 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891717 6.553126 4.702677 3.121997 33 H 6.739756 3.371367 4.819673 4.225087 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785048 37 H 4.427605 8.672829 11.300101 6.506795 7.189670 38 H 6.778052 10.747005 12.589003 7.901569 8.687704 39 H 7.115990 9.694358 9.672120 5.731778 7.401195 40 H 4.910690 7.321563 7.925034 3.572322 5.577179 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988992 6.016784 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115166 2.312181 6.119311 3.364116 2.073144 45 H 3.468125 3.841206 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540256 2.598878 5.137938 47 H 3.519446 4.381916 6.627878 3.930629 5.937805 48 H 4.645581 3.478846 4.927512 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058885 11.125122 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811649 0.000000 11 C 2.203812 1.321254 5.611511 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829588 3.157887 10.329810 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975133 7.989158 2.304894 7.760507 7.295624 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127956 10.255574 6.472094 1.163149 8.968467 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433623 8.692764 3.724317 4.831485 7.614257 22 C 7.146333 9.399253 4.867690 3.508779 8.213951 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282633 8.422721 4.238720 3.510132 7.240175 25 C 5.466488 7.634804 2.858025 4.833092 6.560809 26 C 3.970480 4.236544 4.396730 11.259697 4.553497 27 C 4.302742 4.256872 5.161150 11.412798 4.605525 28 C 5.370644 4.787572 6.516200 12.722895 5.422553 29 C 6.071531 5.271232 7.188680 13.818818 6.119116 30 C 5.841237 5.250463 6.664541 13.701314 6.079303 31 C 4.860598 4.753978 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310785 9.501724 1.081547 33 H 3.231305 2.149673 6.098001 12.163903 3.146042 34 H 3.220331 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837853 8.880975 3.348658 7.721342 8.147736 37 H 6.795218 9.018885 4.065623 5.637397 8.007497 38 H 7.966387 10.206105 5.828415 3.488495 9.005242 39 H 6.557288 8.569880 4.881159 3.491465 7.384938 40 H 5.086923 7.130985 2.510435 5.649563 6.148261 41 H 4.084766 4.315098 4.907273 10.598838 4.391769 42 H 7.009732 5.978385 8.265160 14.817332 6.928574 43 H 6.645928 5.945739 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055450 10.893035 4.124816 45 H 2.520155 4.199225 2.741641 9.135518 3.756951 46 H 5.585001 6.840563 2.961153 9.583726 6.565427 47 H 6.613383 7.834642 3.474055 10.542412 7.680086 48 H 6.031491 6.810634 4.159029 11.274095 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731515 4.782192 3.914760 4.692837 18 C 6.609501 4.329699 4.227930 3.662465 4.346791 19 C 10.259306 8.881903 8.854028 8.890795 9.230504 20 C 7.305623 5.296644 5.227193 4.916818 5.465515 21 C 8.280691 6.320732 6.463674 6.130272 6.765418 22 C 9.149061 7.396788 7.524680 7.324620 7.873633 23 C 9.148673 7.595588 7.557667 7.515908 7.905024 24 C 8.275237 6.769635 6.534990 6.570471 6.833012 25 C 7.311237 5.579248 5.285942 5.210500 5.525369 26 C 3.187475 2.502562 1.520227 2.534744 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690364 3.804121 4.784724 4.699756 29 C 4.498679 5.047431 4.346545 5.135824 5.140764 30 C 4.214220 4.366170 3.844328 4.425913 4.669253 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519117 4.804052 5.818806 34 H 4.338180 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077962 5.685122 5.841081 4.953382 5.698566 37 H 8.522947 6.465622 6.754547 6.299399 7.053924 38 H 9.981537 8.251854 8.484849 8.258925 8.859732 39 H 8.529371 7.239237 6.882668 7.046281 7.166824 40 H 6.775803 5.112821 4.579417 4.582287 4.737604 41 H 3.843120 3.799800 2.721869 3.875350 3.838895 42 H 5.323024 6.092463 5.430839 6.189787 6.112514 43 H 4.883195 5.049012 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827971 6.574228 11.410094 7.713690 32 H 6.742780 7.899965 7.000932 8.754344 7.067394 33 H 5.678766 7.567949 7.152584 11.175937 7.999191 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174812 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364408 5.084678 4.956138 9.801100 6.064949 45 H 2.554751 3.868037 3.482117 8.045066 4.412432 46 H 2.756353 4.800020 4.171415 8.521417 5.053214 47 H 2.703748 4.533896 4.422268 9.434100 5.598107 48 H 3.435149 5.727508 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953858 7.854224 6.653588 27 C 8.631971 9.526704 9.276599 8.065689 6.996281 28 C 10.018287 10.911252 10.636135 9.404692 8.362119 29 C 10.782683 11.776751 11.628586 10.451174 9.325314 30 C 10.267721 11.364903 11.380585 10.295873 9.077236 31 C 8.911592 10.035210 10.113273 9.079624 7.826266 32 H 7.823556 8.251846 7.974936 7.226914 6.743088 33 H 9.005262 9.959603 10.014573 9.120682 8.074657 34 H 5.036440 5.925839 5.772512 4.664964 3.476276 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315494 6.349727 42 H 11.861390 12.843081 12.665591 11.468475 10.366054 43 H 11.001884 12.151929 12.250624 11.211186 9.959048 44 H 7.010643 8.165497 8.485959 7.726754 6.498279 45 H 5.331499 6.429973 6.739191 6.040892 4.859237 46 H 6.417607 7.396500 7.258851 6.092122 4.864806 47 H 6.812388 7.961401 8.093386 7.110758 5.799135 48 H 7.819728 8.912244 8.891412 7.766875 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003717 7.075302 33 H 3.018903 3.481515 3.849919 3.845892 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291979 9.588566 10.018197 9.197052 37 H 8.273263 9.076834 10.449943 11.100027 10.460153 38 H 9.978317 10.545627 11.931046 12.767691 12.311535 39 H 8.080987 8.106289 9.389789 10.528988 10.516379 40 H 5.844078 6.074348 7.418294 8.428346 8.269190 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686409 4.788433 5.494092 5.260589 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954910 4.911315 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826837 8.702815 8.494194 5.181381 5.218363 37 H 9.080473 8.285118 9.183374 5.565421 6.814446 38 H 10.967226 8.999730 10.797586 6.948141 8.936907 39 H 9.378616 7.280319 9.397969 4.963872 8.061431 40 H 7.076257 6.399028 7.495889 2.707360 5.603928 41 H 3.371094 5.068176 4.058584 3.174318 4.530463 42 H 3.392060 7.764027 4.608196 6.933762 6.070016 43 H 2.137565 7.881430 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639105 2.571644 45 H 4.094196 4.606679 3.797308 2.549808 3.052566 46 H 4.261730 7.299517 6.146602 2.623858 3.063630 47 H 4.435728 8.523277 6.748378 3.873245 2.518947 48 H 3.082648 7.767279 5.619035 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962364 2.478616 0.000000 41 H 8.189048 8.737225 9.999355 7.254165 5.385820 42 H 11.086353 12.184569 13.838438 11.504229 9.449550 43 H 9.710700 11.110914 13.067726 11.483648 9.191324 44 H 5.971079 7.013198 8.966923 8.252853 6.073568 45 H 4.767256 5.424382 7.242446 6.626212 4.571444 46 H 5.816234 6.863619 8.427882 6.311741 3.970347 47 H 5.433836 7.013323 8.901902 7.516236 5.117641 48 H 6.732680 8.112855 9.909472 8.021028 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524537 6.458489 6.095849 4.759807 4.397127 47 H 4.917695 6.928892 6.018018 4.917784 4.842364 48 H 3.562238 5.191764 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371901784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827992194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000015 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000003235 -0.000002087 2 9 -0.000000484 -0.000001513 -0.000000906 3 9 0.000002297 0.000003063 0.000001466 4 8 0.000000670 0.000000871 0.000000306 5 7 -0.000002137 0.000000691 0.000000922 6 7 -0.000002261 0.000001352 0.000001671 7 7 -0.000002945 0.000002152 0.000002285 8 7 0.000000456 -0.000001013 -0.000000749 9 7 -0.000000031 0.000001707 0.000001118 10 6 -0.000002897 0.000002587 0.000002164 11 6 -0.000002303 0.000001519 0.000001492 12 6 -0.000001568 -0.000000474 0.000000125 13 6 0.000000239 -0.000000128 -0.000000086 14 6 0.000000813 -0.000001372 -0.000001001 15 6 0.000002474 -0.000001044 -0.000001282 16 6 0.000000328 -0.000001648 -0.000001278 17 6 -0.000000508 -0.000002815 -0.000001753 18 6 -0.000000046 -0.000001558 -0.000001019 19 6 -0.000000059 0.000001126 0.000000730 20 6 -0.000000025 -0.000000912 -0.000000508 21 6 -0.000000840 -0.000001345 -0.000000711 22 6 -0.000000752 -0.000000735 -0.000000299 23 6 -0.000000063 0.000000472 0.000000324 24 6 0.000000742 0.000000932 0.000000475 25 6 0.000000754 0.000000237 0.000000004 26 6 0.000000579 0.000000353 0.000000123 27 6 0.000001382 0.000001507 0.000000606 28 6 0.000001628 0.000001921 0.000000879 29 6 0.000001293 0.000001201 0.000000496 30 6 0.000000616 0.000000021 -0.000000168 31 6 0.000000190 -0.000000338 -0.000000323 32 1 -0.000003200 0.000003132 0.000002835 33 1 -0.000002358 0.000000848 0.000001150 34 1 0.000000519 0.000000492 0.000000231 35 1 0.000000403 -0.000001993 -0.000001425 36 1 -0.000000777 -0.000003503 -0.000002110 37 1 -0.000001469 -0.000002225 -0.000001141 38 1 -0.000001436 -0.000001060 -0.000000368 39 1 0.000001341 0.000001822 0.000000885 40 1 0.000001332 0.000000636 0.000000077 41 1 0.000001584 0.000002093 0.000001007 42 1 0.000001556 0.000001543 0.000000661 43 1 0.000000271 -0.000000581 -0.000000448 44 1 -0.000001903 -0.000001014 -0.000000246 45 1 -0.000001790 -0.000000691 0.000000030 46 1 0.000002870 -0.000000343 -0.000000930 47 1 0.000002897 -0.000001911 -0.000001977 48 1 0.000002790 -0.000000827 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001451 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 0.000000041 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= 3.18D-11 DEPred=-6.07D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.53163283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.282292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023377 10.794022 2.825016 3 9 0 2.453637 9.489759 0.045728 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085626 11.151010 5.101073 6 7 0 2.099159 10.864260 5.943957 7 7 0 2.720096 12.465441 4.470023 8 7 0 -0.528353 7.361658 6.474599 9 7 0 3.815257 4.274197 11.918044 10 6 0 3.051920 11.679441 5.526754 11 6 0 1.474346 12.097758 4.227892 12 6 0 -0.145480 10.401973 5.141275 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387691 8.318525 4.368458 15 6 0 -1.373733 7.096053 3.443589 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017580 4.745694 11.214966 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089178 6.422550 10.051707 22 6 0 0.858105 5.860041 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254296 5.358974 8.967165 25 6 0 1.297601 5.920730 8.135305 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809636 0.732622 29 6 0 0.382605 10.608168 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711753 6.008368 33 1 0 0.825614 12.483198 3.454288 34 1 0 0.860967 7.951810 5.348072 35 1 0 -2.244080 8.951517 4.121463 36 1 0 -2.739452 7.102572 8.976083 37 1 0 -0.985666 6.857105 10.482781 38 1 0 0.698389 5.840235 11.965568 39 1 0 3.167625 4.944026 8.553193 40 1 0 1.457854 5.943428 7.062750 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530397 10.966650 -0.887192 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972228 11.058485 4.867401 45 1 0 -0.283423 10.075671 6.173363 46 1 0 -0.493023 6.482791 3.647101 47 1 0 -2.268685 6.487750 3.597694 48 1 0 -1.344297 7.409090 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494335 2.822015 0.000000 6 N 5.903548 5.169916 6.066631 3.049075 1.349048 7 N 7.600610 5.291523 5.338546 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038711 8.928112 10.060444 10 C 7.186172 5.817387 5.932478 3.982873 2.080086 11 C 6.561668 3.987713 5.025054 3.737056 1.345318 12 C 4.052620 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245057 17 C 1.715362 6.297663 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282367 19 C 8.185281 11.505859 12.148089 7.894877 9.063124 20 C 3.980492 7.581793 9.431819 4.690863 5.974307 21 C 4.701271 8.664638 10.770018 6.003679 6.946026 22 C 6.075833 9.885865 11.548661 6.882470 7.847673 23 C 6.760517 10.151414 11.123770 6.684768 7.900953 24 C 6.290484 9.250093 9.833369 5.536761 7.061171 25 C 4.973157 7.935807 8.917154 4.407181 6.050398 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683151 3.632074 32 H 7.976570 6.891710 6.553101 4.702681 3.121996 33 H 6.739739 3.371357 4.819691 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209382 10.602739 6.007182 6.785040 37 H 4.427606 8.672803 11.300077 6.506770 7.189621 38 H 6.778053 10.746986 12.588984 7.901550 8.687668 39 H 7.115987 9.694378 9.672146 5.731802 7.401250 40 H 4.910685 7.321585 7.925064 3.572358 5.577243 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115150 2.312183 6.119312 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722465 2.044616 46 H 4.222897 4.648066 5.540266 2.598876 5.137940 47 H 3.519457 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478849 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058898 11.125145 7.617772 0.000000 10 C 1.321489 1.358154 5.688586 9.811672 0.000000 11 C 2.203812 1.321254 5.611518 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157885 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975134 7.989154 2.304894 7.760505 7.295625 18 C 5.184266 7.302431 1.376093 6.856753 6.486265 19 C 8.127969 10.255596 6.472093 1.163149 8.968489 20 C 5.548388 7.778881 2.454813 5.389978 6.765634 21 C 6.433601 8.692741 3.724313 4.831485 7.614237 22 C 7.146316 9.399237 4.867687 3.508779 8.213937 23 C 7.079893 9.276828 5.075493 2.592391 8.043704 24 C 6.282676 8.422774 4.238722 3.510132 7.240230 25 C 5.466533 7.634855 2.858028 4.833092 6.560863 26 C 3.970471 4.236541 4.396730 11.259696 4.553489 27 C 4.302726 4.256870 5.161152 11.412797 4.605514 28 C 5.370625 4.787565 6.516202 12.722894 5.422536 29 C 6.071515 5.271219 7.188681 13.818817 6.119097 30 C 5.841225 5.250449 6.664542 13.701314 6.079287 31 C 4.860588 4.753969 5.332191 12.487252 5.347585 32 H 2.100277 2.150284 6.310798 9.501754 1.081547 33 H 3.231305 2.149673 6.098006 12.163915 3.146041 34 H 3.220335 4.959858 1.883494 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837854 8.880968 3.348658 7.721338 8.147736 37 H 6.795172 9.018833 4.065616 5.637398 8.007448 38 H 7.966353 10.206069 5.828411 3.488495 9.005208 39 H 6.557354 8.569961 4.881163 3.491464 7.385021 40 H 5.086998 7.131068 2.510441 5.649563 6.148347 41 H 4.084751 4.315103 4.907275 10.598838 4.391760 42 H 7.009714 5.978370 8.265161 14.817331 6.928553 43 H 6.645917 5.945723 7.426262 14.618493 6.865281 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565431 47 H 6.613384 7.834646 3.474054 10.542409 7.680088 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609500 4.329693 4.227927 3.662465 4.346791 19 C 10.259319 8.881901 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280665 6.320706 6.463659 6.130267 6.765421 22 C 9.149042 7.396766 7.524667 7.324615 7.873633 23 C 9.148684 7.595585 7.557666 7.515906 7.905020 24 C 8.275279 6.769653 6.535001 6.570473 6.833003 25 C 7.311278 5.579269 5.285956 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135826 5.140770 30 C 4.214213 4.366170 3.844328 4.425915 4.669258 31 C 3.565257 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522895 6.465577 6.754521 6.299389 7.053929 38 H 9.981500 8.251821 8.484829 8.258918 8.859735 39 H 8.529437 7.239270 6.882689 7.046286 7.166812 40 H 6.775874 5.112863 4.579447 4.582294 4.737589 41 H 3.843130 3.799798 2.721869 3.875352 3.838899 42 H 5.323019 6.092461 5.430840 6.189789 6.112520 43 H 4.883184 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046242 31 C 4.513044 6.827968 6.574226 11.410093 7.713689 32 H 6.742786 7.899970 7.000943 8.754373 7.067411 33 H 5.678763 7.567936 7.152580 11.175948 7.999192 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637899 13.545657 9.826043 44 H 3.364401 5.084663 4.956128 9.801097 6.064942 45 H 2.554750 3.868027 3.482111 8.045063 4.412426 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533905 4.422271 9.434097 5.598109 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953857 7.854236 6.653602 27 C 8.631958 9.526692 9.276598 8.065702 6.996296 28 C 10.018273 10.911240 10.636135 9.404705 8.362133 29 C 10.782669 11.776738 11.628586 10.451187 9.325328 30 C 10.267707 11.364891 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113272 9.079636 7.826279 32 H 7.823539 8.251835 7.974962 7.226977 6.743148 33 H 9.005234 9.959582 10.014581 9.120719 8.074694 34 H 5.036427 5.925828 5.772511 4.664976 3.476291 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959397 8.577511 7.315509 6.349743 42 H 11.861376 12.843069 12.665590 11.468488 10.366068 43 H 11.001870 12.151916 12.250623 11.211197 9.959060 44 H 7.010614 8.165473 8.485955 7.726769 6.498296 45 H 5.331470 6.429948 6.739187 6.040908 4.859257 46 H 6.417609 7.396499 7.258844 6.092110 4.864794 47 H 6.812399 7.961410 8.093384 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214688 7.003694 7.075283 33 H 3.018912 3.481532 3.849934 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273237 9.076809 10.449918 11.100002 10.460127 38 H 9.978298 10.545608 11.931026 12.767671 12.311515 39 H 8.081010 8.106313 9.389814 10.529011 10.516401 40 H 5.844106 6.074379 7.418323 8.428373 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826834 8.702819 8.494177 5.181379 5.218364 37 H 9.080447 8.285072 9.183320 5.565399 6.814436 38 H 10.967207 8.999698 10.797548 6.948125 8.936901 39 H 9.378638 7.280413 9.398030 4.963893 8.061437 40 H 7.076282 6.399120 7.495953 2.707396 5.603935 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.764000 4.608202 6.933762 6.070017 43 H 2.137565 7.881411 3.954688 6.553470 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261735 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082652 7.767273 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999336 7.254191 5.385853 42 H 11.086352 12.184543 13.838418 11.504253 9.449577 43 H 9.710697 11.110888 13.067706 11.483669 9.191347 44 H 5.971063 7.013150 8.966888 8.252882 6.073604 45 H 4.767246 5.424333 7.242410 6.626243 4.571486 46 H 5.816237 6.863623 8.427884 6.311725 3.970326 47 H 5.433847 7.013343 8.901917 7.516217 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540846 7.162932 6.064428 1.773673 0.000000 46 H 3.524545 6.458498 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842366 48 H 3.562238 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372128974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828219284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003209 -0.000002068 2 9 -0.000000453 -0.000001526 -0.000000877 3 9 0.000002351 0.000003038 0.000001447 4 8 0.000000702 0.000000809 0.000000486 5 7 -0.000002102 0.000000836 0.000001083 6 7 -0.000002442 0.000001572 0.000001480 7 7 -0.000002952 0.000002503 0.000002245 8 7 0.000000404 -0.000000956 -0.000000756 9 7 0.000000003 0.000001653 0.000001151 10 6 -0.000002749 0.000002184 0.000002365 11 6 -0.000002588 0.000001048 0.000001325 12 6 -0.000001389 -0.000000221 0.000000121 13 6 0.000000054 -0.000000094 -0.000000122 14 6 0.000000840 -0.000001186 -0.000001118 15 6 0.000002413 -0.000001126 -0.000001353 16 6 0.000000422 -0.000001788 -0.000001200 17 6 -0.000000304 -0.000002813 -0.000001775 18 6 -0.000000016 -0.000001637 -0.000000997 19 6 0.000000045 0.000001127 0.000000826 20 6 -0.000000080 -0.000000853 -0.000000684 21 6 -0.000000824 -0.000001399 -0.000000734 22 6 -0.000000992 -0.000000650 -0.000000207 23 6 -0.000000005 0.000000425 0.000000270 24 6 0.000000757 0.000000961 0.000000336 25 6 0.000000682 0.000000340 0.000000014 26 6 0.000000612 0.000000311 0.000000035 27 6 0.000001218 0.000001505 0.000000765 28 6 0.000001642 0.000001921 0.000000846 29 6 0.000001281 0.000001185 0.000000469 30 6 0.000000522 0.000000035 -0.000000071 31 6 0.000000289 -0.000000417 -0.000000314 32 1 -0.000003095 0.000003164 0.000002888 33 1 -0.000002291 0.000000884 0.000001166 34 1 0.000000639 0.000000492 0.000000127 35 1 0.000000421 -0.000002005 -0.000001417 36 1 -0.000000842 -0.000003467 -0.000002121 37 1 -0.000001473 -0.000002307 -0.000001127 38 1 -0.000001443 -0.000001122 -0.000000359 39 1 0.000001388 0.000001867 0.000000897 40 1 0.000001373 0.000000663 0.000000136 41 1 0.000001589 0.000002099 0.000000999 42 1 0.000001569 0.000001553 0.000000627 43 1 0.000000270 -0.000000572 -0.000000444 44 1 -0.000001896 -0.000001051 -0.000000181 45 1 -0.000001802 -0.000000718 -0.000000088 46 1 0.000002888 -0.000000341 -0.000000925 47 1 0.000002909 -0.000001896 -0.000001961 48 1 0.000002787 -0.000000822 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003467 RMS 0.000001453 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 0.000000051 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= 2.55D-11 DEPred=-1.28D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.81795886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00001 0.00001 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00002 -0.00002 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00002 -0.00002 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.128893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980035 6.701043 2 9 0 -2.023375 10.794031 2.825018 3 9 0 2.453621 9.489737 0.045718 4 8 0 1.048727 8.394755 4.496551 5 7 0 1.085635 11.151008 5.101073 6 7 0 2.099160 10.864258 5.943968 7 7 0 2.720123 12.465415 4.470020 8 7 0 -0.528353 7.361668 6.474603 9 7 0 3.815263 4.274207 11.918046 10 6 0 3.051932 11.679425 5.526762 11 6 0 1.474372 12.097741 4.227883 12 6 0 -0.145476 10.401981 5.141273 13 6 0 -0.085828 9.166868 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443592 16 6 0 -1.518342 7.871268 5.796141 17 6 0 -2.201464 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017585 4.745703 11.214968 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089202 6.422502 10.051704 22 6 0 0.858082 5.859995 10.892430 23 6 0 2.036351 5.324097 10.351618 24 6 0 2.254324 5.359032 8.967172 25 6 0 1.297626 5.920785 8.135312 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809623 0.732615 29 6 0 0.382595 10.608157 0.125776 30 6 0 -0.760674 10.930798 0.851129 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019785 11.711733 6.008384 33 1 0 0.825650 12.483179 3.454269 34 1 0 0.860966 7.951817 5.348073 35 1 0 -2.244082 8.951530 4.121470 36 1 0 -2.739458 7.102565 8.976080 37 1 0 -0.985712 6.857014 10.482776 38 1 0 0.698346 5.840149 11.965561 39 1 0 3.167673 4.944125 8.553203 40 1 0 1.457899 5.943520 7.062761 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530385 10.966635 -0.887201 43 1 0 -1.543319 11.551547 0.427776 44 1 0 -0.972219 11.058498 4.867396 45 1 0 -0.283423 10.075680 6.173361 46 1 0 -0.493033 6.482799 3.647100 47 1 0 -2.268695 6.487761 3.597703 48 1 0 -1.344313 7.409100 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869599 5.494344 2.822010 0.000000 6 N 5.903551 5.169920 6.066655 3.049077 1.349048 7 N 7.600621 5.291534 5.338552 4.400517 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620655 13.038711 8.928114 10.060436 10 C 7.186176 5.817395 5.932500 3.982866 2.080086 11 C 6.561683 3.987721 5.025049 3.737039 1.345318 12 C 4.052633 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744851 3.805211 5.650129 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297669 9.523104 4.945675 5.866511 18 C 2.542094 6.307700 8.759632 4.032417 5.282370 19 C 8.185283 11.505860 12.148089 7.894878 9.063116 20 C 3.980493 7.581796 9.431818 4.690864 5.974306 21 C 4.701270 8.664657 10.770035 6.003698 6.946061 22 C 6.075833 9.885881 11.548677 6.882486 7.847701 23 C 6.760519 10.151416 11.123770 6.684769 7.900947 24 C 6.290487 9.250080 9.833351 5.536743 7.061129 25 C 4.973160 7.935792 8.917134 4.407160 6.050354 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632080 32 H 7.976571 6.891718 6.553131 4.702677 3.121997 33 H 6.739760 3.371368 4.819669 4.225083 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216568 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785051 37 H 4.427605 8.672838 11.300108 6.506802 7.189687 38 H 6.778052 10.747011 12.589009 7.901575 8.687716 39 H 7.115991 9.694353 9.672113 5.731771 7.401181 40 H 4.910691 7.321557 7.925025 3.572311 5.577162 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016786 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115170 2.312181 6.119312 3.364116 2.073144 45 H 3.468127 3.841206 6.736672 2.722466 2.044615 46 H 4.222891 4.648063 5.540253 2.598878 5.137938 47 H 3.519443 4.381916 6.627876 3.930629 5.937805 48 H 4.645579 3.478845 4.927511 3.332812 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058884 11.125120 7.617774 0.000000 10 C 1.321489 1.358154 5.688573 9.811647 0.000000 11 C 2.203812 1.321254 5.611510 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687488 15 C 5.701950 6.829586 3.157888 10.329811 6.703239 16 C 4.697463 6.389787 1.303871 8.880535 5.955000 17 C 5.975135 7.989160 2.304894 7.760507 7.295625 18 C 5.184262 7.302428 1.376093 6.856754 6.486257 19 C 8.127956 10.255573 6.472095 1.163149 8.968465 20 C 5.548380 7.778871 2.454813 5.389980 6.765621 21 C 6.433632 8.692773 3.724318 4.831485 7.614267 22 C 7.146341 9.399261 4.867691 3.508779 8.213959 23 C 7.079880 9.276807 5.075495 2.592391 8.043682 24 C 6.282623 8.422709 4.238720 3.510132 7.240163 25 C 5.466477 7.634792 2.858024 4.833093 6.560797 26 C 3.970483 4.236544 4.396730 11.259697 4.553498 27 C 4.302745 4.256871 5.161150 11.412798 4.605528 28 C 5.370647 4.787573 6.516200 12.722895 5.422556 29 C 6.071535 5.271233 7.188680 13.818818 6.119119 30 C 5.841240 5.250464 6.664541 13.701315 6.079305 31 C 4.860599 4.753979 5.332191 12.487254 5.347597 32 H 2.100277 2.150284 6.310783 9.501721 1.081547 33 H 3.231305 2.149673 6.098001 12.163902 3.146042 34 H 3.220331 4.959840 1.883495 8.088091 4.327508 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837855 8.880978 3.348658 7.721343 8.147738 37 H 6.795235 9.018903 4.065625 5.637397 8.007515 38 H 7.966400 10.206119 5.828416 3.488495 9.005256 39 H 6.557271 8.569860 4.881158 3.491465 7.384917 40 H 5.086903 7.130963 2.510433 5.649563 6.148239 41 H 4.084770 4.315097 4.907272 10.598839 4.391771 42 H 7.009736 5.978387 8.265159 14.817332 6.928577 43 H 6.645930 5.945741 7.426261 14.618494 6.865300 44 H 3.260384 3.971236 4.055451 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135519 3.756950 46 H 5.585002 6.840561 2.961154 9.583728 6.565427 47 H 6.613383 7.834641 3.474055 10.542412 7.680085 48 H 6.031493 6.810633 4.159030 11.274097 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320398 1.554312 0.000000 14 C 4.742740 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731518 4.782193 3.914760 4.692835 18 C 6.609502 4.329701 4.227931 3.662466 4.346791 19 C 10.259305 8.881904 8.854028 8.890795 9.230505 20 C 7.305624 5.296645 5.227194 4.916819 5.465516 21 C 8.280700 6.320740 6.463679 6.130274 6.765417 22 C 9.149070 7.396795 7.524684 7.324621 7.873632 23 C 9.148672 7.595589 7.557668 7.515909 7.905025 24 C 8.275228 6.769629 6.534986 6.570470 6.833014 25 C 7.311227 5.579242 5.285938 5.210499 5.525371 26 C 3.187474 2.502562 1.520227 2.534743 3.002293 27 C 3.547430 3.557403 2.528983 3.631940 3.689078 28 C 4.179704 4.690365 3.804121 4.784723 4.699754 29 C 4.498679 5.047432 4.346545 5.135823 5.140762 30 C 4.214220 4.366171 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519115 4.804051 5.818804 34 H 4.338178 2.656878 1.921419 2.480038 3.058315 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077966 5.685125 5.841082 4.953382 5.698565 37 H 8.522965 6.465636 6.754555 6.299402 7.053922 38 H 9.981550 8.251864 8.484855 8.258927 8.859731 39 H 8.529355 7.239228 6.882662 7.046279 7.166827 40 H 6.775784 5.112808 4.579409 4.582285 4.737608 41 H 3.843118 3.799800 2.721869 3.875349 3.838894 42 H 5.323025 6.092464 5.430839 6.189787 6.112512 43 H 4.883195 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977923 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971999 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942660 3.759901 2.451801 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207846 6.707902 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934002 12.646730 9.046244 31 C 4.513044 6.827972 6.574229 11.410095 7.713691 32 H 6.742779 7.899966 7.000932 8.754341 7.067393 33 H 5.678766 7.567952 7.152585 11.175937 7.999192 34 H 2.422470 4.141952 3.118421 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824620 2.747235 2.727793 4.584771 2.162842 38 H 6.863009 5.078580 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765441 4.026239 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241522 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832883 10.571233 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364410 5.084681 4.956140 9.801101 6.064951 45 H 2.554751 3.868040 3.482120 8.045067 4.412434 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703747 4.533894 4.422266 9.434100 5.598106 48 H 3.435149 5.727507 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970266 9.002746 8.953858 7.854221 6.653584 27 C 8.631976 9.526708 9.276599 8.065685 6.996277 28 C 10.018291 10.911256 10.636136 9.404688 8.362114 29 C 10.782687 11.776755 11.628587 10.451170 9.325310 30 C 10.267725 11.364907 11.380585 10.295870 9.077232 31 C 8.911597 10.035214 10.113274 9.079621 7.826263 32 H 7.823565 8.251854 7.974934 7.226900 6.743074 33 H 9.005271 9.959611 10.014572 9.120673 8.074648 34 H 5.036444 5.925843 5.772512 4.664960 3.476271 35 H 6.797586 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278579 5.289409 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577511 7.315490 6.349723 42 H 11.861394 12.843085 12.665591 11.468471 10.366050 43 H 11.001889 12.151933 12.250625 11.211183 9.959045 44 H 7.010651 8.165504 8.485961 7.726749 6.498274 45 H 5.331508 6.429980 6.739193 6.040886 4.859231 46 H 6.417607 7.396499 7.258852 6.092125 4.864810 47 H 6.812384 7.961398 8.093386 7.110761 5.799138 48 H 7.819728 8.912245 8.891413 7.766877 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522116 5.430781 6.214715 7.003721 7.075304 33 H 3.018900 3.481511 3.849916 3.845890 3.420914 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588566 10.018197 9.197053 37 H 8.273271 9.076842 10.449950 11.100035 10.460161 38 H 9.978323 10.545633 11.931052 12.767698 12.311541 39 H 8.080981 8.106281 9.389782 10.528981 10.516373 40 H 5.844069 6.074339 7.418285 8.428337 8.269182 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686407 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973350 4.161867 0.000000 34 H 4.429092 4.954909 4.911312 0.000000 35 H 2.820580 7.100366 4.726622 3.485012 0.000000 36 H 7.826838 8.702817 8.494198 5.181382 5.218363 37 H 9.080482 8.285136 9.183391 5.565428 6.814449 38 H 10.967232 8.999745 10.797599 6.948146 8.936909 39 H 9.378610 7.280296 9.397954 4.963866 8.061429 40 H 7.076250 6.399004 7.495872 2.707349 5.603926 41 H 3.371094 5.068178 4.058580 3.174317 4.530463 42 H 3.392060 7.764031 4.608194 6.933762 6.070016 43 H 2.137565 7.881432 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694249 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052566 46 H 4.261728 7.299517 6.146598 2.623859 3.063630 47 H 4.435727 8.523277 6.748376 3.873246 2.518947 48 H 3.082647 7.767280 5.619032 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325092 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963164 4.306347 0.000000 40 H 4.756258 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737232 9.999361 7.254157 5.385810 42 H 11.086353 12.184577 13.838445 11.504222 9.449542 43 H 9.710700 11.110923 13.067732 11.483642 9.191317 44 H 5.971082 7.013212 8.966933 8.252844 6.073558 45 H 4.767259 5.424397 7.242457 6.626203 4.571431 46 H 5.816233 6.863617 8.427882 6.311746 3.970353 47 H 5.433833 7.013317 8.901898 7.516241 5.117649 48 H 6.732678 8.112855 9.909472 8.021031 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524190 0.000000 44 H 4.458525 5.948247 4.503275 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524535 6.458486 6.095847 4.759807 4.397127 47 H 4.917693 6.928891 6.018018 4.917784 4.842363 48 H 3.562237 5.191762 4.590865 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371279238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827369678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000030 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2258 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2425 2166. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000003237 -0.000002104 2 9 -0.000000468 -0.000001520 -0.000000912 3 9 0.000002284 0.000003068 0.000001464 4 8 0.000000650 0.000000892 0.000000274 5 7 -0.000002121 0.000000724 0.000000847 6 7 -0.000002210 0.000001299 0.000001658 7 7 -0.000002985 0.000002147 0.000002166 8 7 0.000000449 -0.000001026 -0.000000711 9 7 -0.000000072 0.000001744 0.000001079 10 6 -0.000002970 0.000002587 0.000002263 11 6 -0.000002238 0.000001559 0.000001586 12 6 -0.000001612 -0.000000562 0.000000131 13 6 0.000000323 -0.000000095 -0.000000088 14 6 0.000000804 -0.000001424 -0.000000968 15 6 0.000002505 -0.000001028 -0.000001266 16 6 0.000000323 -0.000001622 -0.000001264 17 6 -0.000000528 -0.000002828 -0.000001748 18 6 -0.000000036 -0.000001526 -0.000001083 19 6 0.000000037 0.000001049 0.000000814 20 6 -0.000000024 -0.000000923 -0.000000478 21 6 -0.000000828 -0.000001340 -0.000000729 22 6 -0.000000733 -0.000000742 -0.000000304 23 6 -0.000000153 0.000000531 0.000000284 24 6 0.000000737 0.000000939 0.000000441 25 6 0.000000762 0.000000213 0.000000026 26 6 0.000000559 0.000000376 0.000000135 27 6 0.000001405 0.000001515 0.000000578 28 6 0.000001640 0.000001905 0.000000902 29 6 0.000001289 0.000001212 0.000000488 30 6 0.000000632 0.000000018 -0.000000187 31 6 0.000000170 -0.000000331 -0.000000289 32 1 -0.000003193 0.000003142 0.000002824 33 1 -0.000002358 0.000000831 0.000001152 34 1 0.000000494 0.000000485 0.000000270 35 1 0.000000387 -0.000001985 -0.000001431 36 1 -0.000000770 -0.000003515 -0.000002099 37 1 -0.000001480 -0.000002217 -0.000001139 38 1 -0.000001432 -0.000001067 -0.000000363 39 1 0.000001348 0.000001822 0.000000896 40 1 0.000001332 0.000000644 0.000000069 41 1 0.000001577 0.000002097 0.000001002 42 1 0.000001552 0.000001542 0.000000663 43 1 0.000000271 -0.000000582 -0.000000452 44 1 -0.000001909 -0.000001000 -0.000000270 45 1 -0.000001786 -0.000000682 0.000000043 46 1 0.000002853 -0.000000339 -0.000000934 47 1 0.000002886 -0.000001920 -0.000001980 48 1 0.000002789 -0.000000829 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000046 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -5.18D-11 DEPred=-2.13D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.15092907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.497524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980036 6.701042 2 9 0 -2.023375 10.794024 2.825017 3 9 0 2.453634 9.489754 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101072 6 7 0 2.099162 10.864260 5.943956 7 7 0 2.720099 12.465439 4.470020 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274198 11.918045 10 6 0 3.051923 11.679441 5.526751 11 6 0 1.474348 12.097757 4.227889 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373734 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887475 7.036879 7.762692 19 6 0 3.017580 4.745694 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089183 6.422541 10.051707 22 6 0 0.858100 5.860032 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254301 5.358984 8.967167 25 6 0 1.297605 5.920739 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809634 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019779 11.711752 6.008366 33 1 0 0.825617 12.483196 3.454285 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951520 4.121464 36 1 0 -2.739454 7.102569 8.976082 37 1 0 -0.985675 6.857088 10.482780 38 1 0 0.698381 5.840219 11.965568 39 1 0 3.167633 4.944043 8.553195 40 1 0 1.457862 5.943444 7.062752 41 1 0 1.969174 8.714699 2.472977 42 1 0 0.530395 10.966648 -0.887193 43 1 0 -1.543314 11.551548 0.427778 44 1 0 -0.972226 11.058487 4.867401 45 1 0 -0.283420 10.075672 6.173364 46 1 0 -0.493025 6.482792 3.647102 47 1 0 -2.268687 6.487753 3.597696 48 1 0 -1.344299 7.409092 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869595 5.494336 2.822015 0.000000 6 N 5.903552 5.169915 6.066632 3.049075 1.349048 7 N 7.600613 5.291522 5.338546 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038712 8.928113 10.060445 10 C 7.186175 5.817386 5.932479 3.982873 2.080086 11 C 6.561671 3.987711 5.025054 3.737055 1.345318 12 C 4.052623 3.007533 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744856 3.805213 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866506 18 C 2.542094 6.307697 8.759633 4.032415 5.282370 19 C 8.185281 11.505859 12.148090 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974309 21 C 4.701271 8.664642 10.770022 6.003683 6.946034 22 C 6.075833 9.885868 11.548665 6.882473 7.847680 23 C 6.760517 10.151415 11.123770 6.684769 7.900954 24 C 6.290485 9.250091 9.833367 5.536758 7.061165 25 C 4.973157 7.935805 8.917151 4.407178 6.050392 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590265 1.356291 4.072519 3.683151 3.632073 32 H 7.976574 6.891709 6.553103 4.702682 3.121996 33 H 6.739742 3.371355 4.819689 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209383 10.602739 6.007184 6.785045 37 H 4.427606 8.672809 11.300082 6.506776 7.189634 38 H 6.778053 10.746991 12.588989 7.901555 8.687679 39 H 7.115988 9.694374 9.672141 5.731797 7.401239 40 H 4.910686 7.321581 7.925057 3.572350 5.577230 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115153 2.312183 6.119313 3.364116 2.073144 45 H 3.468121 3.841211 6.736668 2.722464 2.044616 46 H 4.222895 4.648066 5.540264 2.598877 5.137940 47 H 3.519454 4.381916 6.627882 3.930628 5.937805 48 H 4.645585 3.478849 4.927515 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339005 2.937753 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829591 3.157885 10.329806 6.703240 16 C 4.697469 6.389791 1.303871 8.880534 5.955007 17 C 5.975138 7.989158 2.304894 7.760505 7.295629 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127971 10.255597 6.472094 1.163149 8.968491 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433611 8.692751 3.724313 4.831485 7.614248 22 C 7.146325 9.399246 4.867688 3.508779 8.213946 23 C 7.079894 9.276829 5.075493 2.592392 8.043705 24 C 6.282670 8.422767 4.238722 3.510132 7.240223 25 C 5.466527 7.634848 2.858027 4.833092 6.560856 26 C 3.970471 4.236541 4.396730 11.259697 4.553489 27 C 4.302728 4.256870 5.161152 11.412799 4.605514 28 C 5.370627 4.787565 6.516202 12.722895 5.422537 29 C 6.071516 5.271219 7.188681 13.818818 6.119098 30 C 5.841225 5.250448 6.664542 13.701314 6.079287 31 C 4.860589 4.753968 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310799 9.501755 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146041 34 H 3.220336 4.959857 1.883494 8.088090 4.327521 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837859 8.880973 3.348658 7.721339 8.147741 37 H 6.795187 9.018849 4.065617 5.637398 8.007465 38 H 7.966366 10.206083 5.828412 3.488495 9.005222 39 H 6.557342 8.569948 4.881162 3.491464 7.385008 40 H 5.086984 7.131053 2.510440 5.649563 6.148332 41 H 4.084753 4.315103 4.907274 10.598839 4.391762 42 H 7.009715 5.978370 8.265161 14.817332 6.928554 43 H 6.645917 5.945722 7.426262 14.618493 6.865281 44 H 3.260386 3.971233 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.585001 6.840572 2.961149 9.583720 6.565432 47 H 6.613384 7.834645 3.474054 10.542410 7.680089 48 H 6.031486 6.810634 4.159027 11.274090 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731509 4.782190 3.914760 4.692839 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890794 9.230501 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280674 6.320712 6.463663 6.130268 6.765420 22 C 9.149050 7.396771 7.524671 7.324616 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905021 24 C 8.275273 6.769649 6.534999 6.570472 6.833005 25 C 7.311272 5.579264 5.285953 5.210502 5.525362 26 C 3.187476 2.502561 1.520227 2.534745 3.002296 27 C 3.547436 3.557401 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425915 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519123 4.804052 5.818810 34 H 4.338192 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077956 5.685115 5.841079 4.953383 5.698570 37 H 8.522909 6.465588 6.754527 6.299391 7.053927 38 H 9.981511 8.251829 8.484834 8.258920 8.859734 39 H 8.529426 7.239263 6.882685 7.046285 7.166815 40 H 6.775860 5.112853 4.579440 4.582292 4.737593 41 H 3.843130 3.799798 2.721869 3.875351 3.838898 42 H 5.323019 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742788 7.899974 7.000946 8.754375 7.067413 33 H 5.678763 7.567939 7.152582 11.175949 7.999193 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364401 5.084666 4.956129 9.801097 6.064942 45 H 2.554751 3.868031 3.482113 8.045063 4.412427 46 H 2.756352 4.800022 4.171413 8.521411 5.053212 47 H 2.703750 4.533903 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953858 7.854234 6.653599 27 C 8.631961 9.526695 9.276599 8.065700 6.996293 28 C 10.018277 10.911243 10.636136 9.404703 8.362130 29 C 10.782673 11.776742 11.628586 10.451184 9.325325 30 C 10.267710 11.364894 11.380584 10.295883 9.077246 31 C 8.911582 10.035201 10.113273 9.079633 7.826277 32 H 7.823550 8.251846 7.974964 7.226969 6.743140 33 H 9.005242 9.959588 10.014582 9.120713 8.074687 34 H 5.036430 5.925831 5.772511 4.664973 3.476288 35 H 6.797580 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577512 7.315506 6.349740 42 H 11.861380 12.843072 12.665591 11.468485 10.366065 43 H 11.001874 12.151919 12.250624 11.211195 9.959058 44 H 7.010619 8.165478 8.485955 7.726764 6.498291 45 H 5.331477 6.429954 6.739187 6.040903 4.859252 46 H 6.417608 7.396499 7.258846 6.092113 4.864797 47 H 6.812397 7.961408 8.093384 7.110749 5.799125 48 H 7.819728 8.912243 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430764 6.214690 7.003695 7.075283 33 H 3.018910 3.481530 3.849932 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588567 10.018196 9.197051 37 H 8.273243 9.076815 10.449924 11.100008 10.460133 38 H 9.978303 10.545613 11.931031 12.767676 12.311520 39 H 8.081005 8.106308 9.389809 10.529007 10.516397 40 H 5.844100 6.074372 7.418317 8.428367 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954921 4.911327 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826835 8.702824 8.494182 5.181379 5.218364 37 H 9.080453 8.285090 9.183333 5.565404 6.814438 38 H 10.967211 8.999714 10.797558 6.948129 8.936902 39 H 9.378633 7.280398 9.398019 4.963889 8.061436 40 H 7.076277 6.399104 7.495941 2.707388 5.603934 41 H 3.371094 5.068164 4.058603 3.174318 4.530464 42 H 3.392060 7.764001 4.608200 6.933762 6.070017 43 H 2.137565 7.881411 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261734 7.299520 6.146612 2.623855 3.063630 47 H 4.435729 8.523280 6.748379 3.873244 2.518946 48 H 3.082651 7.767274 5.619040 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325111 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737207 9.999342 7.254186 5.385846 42 H 11.086353 12.184549 13.838423 11.504248 9.449572 43 H 9.710698 11.110894 13.067711 11.483665 9.191342 44 H 5.971066 7.013159 8.966895 8.252874 6.073595 45 H 4.767250 5.424344 7.242418 6.626234 4.571475 46 H 5.816236 6.863622 8.427884 6.311729 3.970331 47 H 5.433843 7.013338 8.901913 7.516222 5.117622 48 H 6.732684 8.112856 9.909472 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458497 6.095854 4.759805 4.397126 47 H 4.917697 6.928896 6.018020 4.917781 4.842366 48 H 3.562237 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371167746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827258082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000003227 -0.000002033 2 9 -0.000000471 -0.000001525 -0.000000864 3 9 0.000002346 0.000003044 0.000001453 4 8 0.000000720 0.000000779 0.000000489 5 7 -0.000002221 0.000000667 0.000001154 6 7 -0.000002461 0.000001609 0.000001457 7 7 -0.000002805 0.000002425 0.000002424 8 7 0.000000464 -0.000000944 -0.000000840 9 7 -0.000000001 0.000001656 0.000001147 10 6 -0.000002708 0.000002323 0.000002197 11 6 -0.000002541 0.000001103 0.000001350 12 6 -0.000001387 -0.000000203 0.000000111 13 6 0.000000062 -0.000000103 -0.000000113 14 6 0.000000830 -0.000001184 -0.000001130 15 6 0.000002407 -0.000001116 -0.000001344 16 6 0.000000420 -0.000001789 -0.000001204 17 6 -0.000000437 -0.000002781 -0.000001747 18 6 -0.000000053 -0.000001621 -0.000001025 19 6 -0.000000104 0.000001215 0.000000695 20 6 -0.000000048 -0.000000880 -0.000000624 21 6 -0.000000853 -0.000001389 -0.000000664 22 6 -0.000000874 -0.000000705 -0.000000248 23 6 0.000000069 0.000000379 0.000000341 24 6 0.000000767 0.000000939 0.000000481 25 6 0.000000735 0.000000321 -0.000000038 26 6 0.000000583 0.000000320 0.000000041 27 6 0.000001234 0.000001506 0.000000751 28 6 0.000001641 0.000001930 0.000000833 29 6 0.000001271 0.000001187 0.000000484 30 6 0.000000543 0.000000027 -0.000000086 31 6 0.000000300 -0.000000417 -0.000000329 32 1 -0.000003144 0.000003149 0.000002873 33 1 -0.000002356 0.000000909 0.000001105 34 1 0.000000643 0.000000496 0.000000127 35 1 0.000000417 -0.000002003 -0.000001417 36 1 -0.000000822 -0.000003465 -0.000002132 37 1 -0.000001458 -0.000002284 -0.000001138 38 1 -0.000001445 -0.000001093 -0.000000371 39 1 0.000001361 0.000001854 0.000000883 40 1 0.000001353 0.000000650 0.000000120 41 1 0.000001595 0.000002095 0.000001007 42 1 0.000001570 0.000001553 0.000000632 43 1 0.000000269 -0.000000573 -0.000000442 44 1 -0.000001896 -0.000001046 -0.000000193 45 1 -0.000001807 -0.000000720 -0.000000076 46 1 0.000002895 -0.000000346 -0.000000923 47 1 0.000002911 -0.000001896 -0.000001963 48 1 0.000002789 -0.000000823 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000034 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.00D-11 DEPred=-1.50D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.73225582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-5.612441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980036 6.701043 2 9 0 -2.023376 10.794028 2.825018 3 9 0 2.453626 9.489746 0.045721 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151008 5.101073 6 7 0 2.099159 10.864257 5.943966 7 7 0 2.720115 12.465422 4.470023 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815262 4.274206 11.918045 10 6 0 3.051928 11.679428 5.526761 11 6 0 1.474364 12.097746 4.227887 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318531 4.368461 15 6 0 -1.373740 7.096059 3.443591 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201463 7.295585 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017584 4.745701 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089194 6.422519 10.051705 22 6 0 0.858090 5.860012 10.892431 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254315 5.359013 8.967169 25 6 0 1.297618 5.920767 8.135310 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125779 30 6 0 -0.760673 10.930799 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711737 6.008382 33 1 0 0.825640 12.483185 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951526 4.121467 36 1 0 -2.739456 7.102568 8.976081 37 1 0 -0.985696 6.857045 10.482778 38 1 0 0.698362 5.840180 11.965564 39 1 0 3.167657 4.944092 8.553199 40 1 0 1.457884 5.943489 7.062757 41 1 0 1.969169 8.714696 2.472974 42 1 0 0.530389 10.966641 -0.887198 43 1 0 -1.543318 11.551547 0.427777 44 1 0 -0.972222 11.058494 4.867397 45 1 0 -0.283424 10.075677 6.173361 46 1 0 -0.493031 6.482796 3.647100 47 1 0 -2.268692 6.487757 3.597700 48 1 0 -1.344308 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494341 2.822011 0.000000 6 N 5.903549 5.169919 6.066648 3.049076 1.349048 7 N 7.600617 5.291532 5.338550 4.400521 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341733 9 N 9.345731 12.620654 13.038711 8.928112 10.060437 10 C 7.186174 5.817393 5.932493 3.982868 2.080086 11 C 6.561678 3.987720 5.025050 3.737044 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148089 7.894877 9.063117 20 C 3.980493 7.581794 9.431818 4.690864 5.974305 21 C 4.701271 8.664650 10.770029 6.003691 6.946047 22 C 6.075833 9.885874 11.548671 6.882480 7.847690 23 C 6.760518 10.151415 11.123769 6.684768 7.900947 24 C 6.290486 9.250084 9.833357 5.536749 7.061141 25 C 4.973159 7.935797 8.917141 4.407167 6.050367 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891716 6.553122 4.702678 3.121997 33 H 6.739754 3.371366 4.819675 4.225089 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209385 10.602738 6.007184 6.785046 37 H 4.427605 8.672825 11.300097 6.506791 7.189663 38 H 6.778053 10.747002 12.589000 7.901566 8.687698 39 H 7.115990 9.694361 9.672124 5.731781 7.401203 40 H 4.910689 7.321566 7.925038 3.572327 5.577188 41 H 6.562664 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988993 6.016783 43 H 7.363400 2.559503 4.513597 5.765325 5.376942 44 H 4.115164 2.312180 6.119311 3.364116 2.073144 45 H 3.468123 3.841206 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540258 2.598878 5.137939 47 H 3.519448 4.381915 6.627879 3.930629 5.937805 48 H 4.645582 3.478846 4.927513 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058886 11.125124 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811651 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270818 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157887 10.329810 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975133 7.989157 2.304894 7.760507 7.295623 18 C 5.184261 7.302427 1.376093 6.856754 6.486258 19 C 8.127957 10.255576 6.472094 1.163149 8.968469 20 C 5.548380 7.778872 2.454813 5.389979 6.765623 21 C 6.433619 8.692759 3.724316 4.831485 7.614253 22 C 7.146330 9.399250 4.867690 3.508779 8.213948 23 C 7.079881 9.276811 5.075494 2.592391 8.043685 24 C 6.282639 8.422728 4.238720 3.510132 7.240182 25 C 5.466494 7.634811 2.858025 4.833092 6.560816 26 C 3.970479 4.236544 4.396730 11.259696 4.553496 27 C 4.302740 4.256871 5.161150 11.412798 4.605524 28 C 5.370641 4.787571 6.516201 12.722895 5.422551 29 C 6.071529 5.271230 7.188680 13.818817 6.119114 30 C 5.841236 5.250461 6.664541 13.701314 6.079301 31 C 4.860596 4.753977 5.332190 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501727 1.081547 33 H 3.231305 2.149673 6.098002 12.163904 3.146042 34 H 3.220331 4.959845 1.883494 8.088090 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837853 8.880973 3.348658 7.721341 8.147735 37 H 6.795211 9.018877 4.065622 5.637397 8.007489 38 H 7.966381 10.206098 5.828414 3.488495 9.005236 39 H 6.557297 8.569890 4.881159 3.491465 7.384949 40 H 5.086933 7.130996 2.510436 5.649563 6.148273 41 H 4.084764 4.315099 4.907273 10.598838 4.391768 42 H 7.009730 5.978383 8.265160 14.817331 6.928571 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893035 4.124816 45 H 2.520155 4.199225 2.741641 9.135518 3.756951 46 H 5.585001 6.840564 2.961152 9.583725 6.565428 47 H 6.613383 7.834643 3.474055 10.542412 7.680086 48 H 6.031490 6.810635 4.159029 11.274094 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158658 4.731514 4.782191 3.914760 4.692837 18 C 6.609500 4.329698 4.227929 3.662465 4.346791 19 C 10.259307 8.881902 8.854027 8.890794 9.230504 20 C 7.305624 5.296643 5.227193 4.916818 5.465515 21 C 8.280687 6.320728 6.463672 6.130272 6.765419 22 C 9.149058 7.396785 7.524678 7.324619 7.873633 23 C 9.148674 7.595587 7.557666 7.515908 7.905023 24 C 8.275242 6.769637 6.534991 6.570471 6.833010 25 C 7.311242 5.579250 5.285944 5.210501 5.525368 26 C 3.187476 2.502561 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425913 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338182 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698567 37 H 8.522939 6.465616 6.754543 6.299398 7.053925 38 H 9.981531 8.251849 8.484845 8.258924 8.859732 39 H 8.529380 7.239242 6.882670 7.046282 7.166822 40 H 6.775813 5.112827 4.579421 4.582288 4.737602 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092462 5.430839 6.189787 6.112515 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934000 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410093 7.713690 32 H 6.742780 7.899965 7.000933 8.754346 7.067395 33 H 5.678766 7.567947 7.152583 11.175938 7.999191 34 H 2.422470 4.141951 3.118420 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364408 5.084676 4.956137 9.801100 6.064948 45 H 2.554751 3.868035 3.482116 8.045066 4.412431 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533898 4.422268 9.434100 5.598107 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953857 7.854225 6.653590 27 C 8.631969 9.526702 9.276598 8.065691 6.996283 28 C 10.018285 10.911250 10.636135 9.404694 8.362121 29 C 10.782681 11.776749 11.628586 10.451176 9.325316 30 C 10.267719 11.364901 11.380584 10.295874 9.077238 31 C 8.911590 10.035208 10.113272 9.079625 7.826268 32 H 7.823552 8.251843 7.974938 7.226921 6.743095 33 H 9.005257 9.959599 10.014573 9.120687 8.074662 34 H 5.036438 5.925837 5.772511 4.664965 3.476278 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261301 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959407 8.577511 7.315496 6.349729 42 H 11.861388 12.843079 12.665590 11.468477 10.366056 43 H 11.001882 12.151927 12.250623 11.211187 9.959049 44 H 7.010639 8.165494 8.485959 7.726756 6.498282 45 H 5.331495 6.429969 6.739191 6.040894 4.859240 46 H 6.417608 7.396500 7.258850 6.092121 4.864805 47 H 6.812390 7.961403 8.093386 7.110757 5.799133 48 H 7.819728 8.912244 8.891411 7.766874 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003714 7.075299 33 H 3.018905 3.481517 3.849921 3.845893 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273259 9.076830 10.449939 11.100024 10.460149 38 H 9.978314 10.545624 11.931043 12.767688 12.311531 39 H 8.080990 8.106292 9.389793 10.528991 10.516382 40 H 5.844081 6.074352 7.418298 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260589 47 H 4.010217 4.749823 5.681561 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954911 4.911317 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826836 8.702814 8.494191 5.181381 5.218364 37 H 9.080469 8.285110 9.183366 5.565417 6.814444 38 H 10.967223 8.999724 10.797580 6.948138 8.936906 39 H 9.378619 7.280331 9.397977 4.963874 8.061432 40 H 7.076260 6.399040 7.495898 2.707364 5.603929 41 H 3.371094 5.068173 4.058586 3.174318 4.530464 42 H 3.392060 7.764023 4.608196 6.933762 6.070016 43 H 2.137565 7.881427 3.954694 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549808 3.052567 46 H 4.261730 7.299517 6.146604 2.623858 3.063630 47 H 4.435728 8.523277 6.748379 3.873246 2.518947 48 H 3.082649 7.767278 5.619036 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737222 9.999352 7.254168 5.385824 42 H 11.086353 12.184565 13.838435 11.504232 9.449554 43 H 9.710699 11.110910 13.067722 11.483651 9.191327 44 H 5.971077 7.013191 8.966918 8.252857 6.073574 45 H 4.767254 5.424375 7.242441 6.626217 4.571450 46 H 5.816235 6.863619 8.427883 6.311739 3.970344 47 H 5.433838 7.013326 8.901905 7.516234 5.117638 48 H 6.732681 8.112856 9.909472 8.021027 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095849 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372145693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828236077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3059 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 752. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 -0.000003218 -0.000002093 2 9 -0.000000475 -0.000001512 -0.000000928 3 9 0.000002317 0.000003057 0.000001451 4 8 0.000000648 0.000000890 0.000000318 5 7 -0.000002038 0.000000762 0.000000979 6 7 -0.000002340 0.000001352 0.000001560 7 7 -0.000002913 0.000002264 0.000002209 8 7 0.000000420 -0.000001014 -0.000000740 9 7 -0.000000007 0.000001691 0.000001139 10 6 -0.000002920 0.000002491 0.000002284 11 6 -0.000002445 0.000001367 0.000001483 12 6 -0.000001511 -0.000000413 0.000000147 13 6 0.000000221 -0.000000111 -0.000000110 14 6 0.000000824 -0.000001363 -0.000001009 15 6 0.000002472 -0.000001053 -0.000001295 16 6 0.000000360 -0.000001671 -0.000001247 17 6 -0.000000472 -0.000002830 -0.000001757 18 6 -0.000000028 -0.000001550 -0.000001036 19 6 -0.000000175 0.000001198 0.000000628 20 6 -0.000000031 -0.000000901 -0.000000542 21 6 -0.000000823 -0.000001358 -0.000000680 22 6 -0.000000689 -0.000000763 -0.000000321 23 6 -0.000000018 0.000000446 0.000000350 24 6 0.000000725 0.000000930 0.000000554 25 6 0.000000773 0.000000228 0.000000012 26 6 0.000000612 0.000000342 0.000000098 27 6 0.000001332 0.000001511 0.000000650 28 6 0.000001630 0.000001911 0.000000896 29 6 0.000001297 0.000001205 0.000000477 30 6 0.000000581 0.000000027 -0.000000137 31 6 0.000000217 -0.000000360 -0.000000306 32 1 -0.000003161 0.000003145 0.000002846 33 1 -0.000002331 0.000000857 0.000001161 34 1 0.000000517 0.000000498 0.000000207 35 1 0.000000411 -0.000002003 -0.000001422 36 1 -0.000000794 -0.000003504 -0.000002099 37 1 -0.000001482 -0.000002228 -0.000001140 38 1 -0.000001446 -0.000001060 -0.000000386 39 1 0.000001325 0.000001837 0.000000882 40 1 0.000001332 0.000000640 0.000000082 41 1 0.000001580 0.000002097 0.000000999 42 1 0.000001558 0.000001546 0.000000649 43 1 0.000000270 -0.000000578 -0.000000453 44 1 -0.000001890 -0.000001035 -0.000000224 45 1 -0.000001788 -0.000000687 0.000000003 46 1 0.000002867 -0.000000340 -0.000000930 47 1 0.000002896 -0.000001912 -0.000001975 48 1 0.000002789 -0.000000829 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003504 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000036 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.59D-11 DEPred=-5.61D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.49276422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.815873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489758 0.045728 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085626 11.151010 5.101073 6 7 0 2.099160 10.864259 5.943956 7 7 0 2.720096 12.465441 4.470023 8 7 0 -0.528353 7.361658 6.474599 9 7 0 3.815257 4.274198 11.918044 10 6 0 3.051920 11.679441 5.526753 11 6 0 1.474346 12.097758 4.227892 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199560 14 6 0 -1.387691 8.318525 4.368459 15 6 0 -1.373733 7.096053 3.443589 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017580 4.745694 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089179 6.422549 10.051707 22 6 0 0.858104 5.860040 10.892433 23 6 0 2.036347 5.324091 10.351616 24 6 0 2.254297 5.358976 8.967165 25 6 0 1.297601 5.920732 8.135306 26 6 0 0.057076 9.646512 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809636 0.732622 29 6 0 0.382604 10.608168 0.125783 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711752 6.008368 33 1 0 0.825614 12.483198 3.454288 34 1 0 0.860967 7.951810 5.348072 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739453 7.102572 8.976083 37 1 0 -0.985667 6.857103 10.482781 38 1 0 0.698388 5.840233 11.965568 39 1 0 3.167626 4.944029 8.553193 40 1 0 1.457855 5.943430 7.062750 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530397 10.966650 -0.887192 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972228 11.058485 4.867401 45 1 0 -0.283422 10.075671 6.173363 46 1 0 -0.493023 6.482791 3.647101 47 1 0 -2.268685 6.487750 3.597695 48 1 0 -1.344297 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869596 5.494335 2.822015 0.000000 6 N 5.903548 5.169916 6.066630 3.049074 1.349048 7 N 7.600610 5.291524 5.338546 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038710 8.928112 10.060444 10 C 7.186172 5.817387 5.932478 3.982873 2.080086 11 C 6.561668 3.987713 5.025054 3.737056 1.345318 12 C 4.052620 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650136 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894877 9.063124 20 C 3.980492 7.581793 9.431819 4.690863 5.974308 21 C 4.701271 8.664639 10.770019 6.003680 6.946027 22 C 6.075833 9.885865 11.548662 6.882470 7.847674 23 C 6.760517 10.151415 11.123770 6.684768 7.900953 24 C 6.290484 9.250093 9.833369 5.536760 7.061170 25 C 4.973157 7.935807 8.917154 4.407180 6.050397 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683150 3.632074 32 H 7.976571 6.891710 6.553101 4.702681 3.121996 33 H 6.739740 3.371357 4.819691 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785040 37 H 4.427606 8.672804 11.300077 6.506771 7.189622 38 H 6.778053 10.746987 12.588984 7.901551 8.687669 39 H 7.115987 9.694377 9.672146 5.731802 7.401248 40 H 4.910685 7.321585 7.925063 3.572357 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115151 2.312183 6.119312 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722465 2.044616 46 H 4.222897 4.648066 5.540266 2.598876 5.137940 47 H 3.519457 4.381916 6.627883 3.930627 5.937805 48 H 4.645587 3.478849 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058898 11.125145 7.617772 0.000000 10 C 1.321489 1.358154 5.688586 9.811672 0.000000 11 C 2.203812 1.321254 5.611518 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233195 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701947 6.829592 3.157885 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989154 2.304894 7.760505 7.295625 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127969 10.255596 6.472093 1.163149 8.968489 20 C 5.548389 7.778881 2.454813 5.389978 6.765634 21 C 6.433602 8.692742 3.724313 4.831485 7.614238 22 C 7.146317 9.399238 4.867687 3.508778 8.213938 23 C 7.079893 9.276827 5.075493 2.592391 8.043704 24 C 6.282675 8.422773 4.238722 3.510132 7.240229 25 C 5.466532 7.634854 2.858028 4.833092 6.560862 26 C 3.970471 4.236542 4.396730 11.259696 4.553489 27 C 4.302726 4.256870 5.161152 11.412797 4.605514 28 C 5.370625 4.787565 6.516202 12.722894 5.422536 29 C 6.071515 5.271219 7.188681 13.818817 6.119098 30 C 5.841225 5.250449 6.664542 13.701314 6.079287 31 C 4.860588 4.753969 5.332191 12.487252 5.347585 32 H 2.100277 2.150284 6.310798 9.501753 1.081547 33 H 3.231305 2.149673 6.098006 12.163915 3.146041 34 H 3.220335 4.959858 1.883494 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837854 8.880969 3.348658 7.721338 8.147736 37 H 6.795174 9.018835 4.065616 5.637398 8.007451 38 H 7.966355 10.206070 5.828411 3.488495 9.005210 39 H 6.557352 8.569959 4.881163 3.491464 7.385019 40 H 5.086996 7.131066 2.510441 5.649563 6.148345 41 H 4.084750 4.315103 4.907274 10.598838 4.391760 42 H 7.009714 5.978371 8.265161 14.817331 6.928553 43 H 6.645917 5.945723 7.426262 14.618493 6.865282 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756953 46 H 5.585000 6.840572 2.961148 9.583719 6.565431 47 H 6.613384 7.834646 3.474054 10.542409 7.680088 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609500 4.329693 4.227928 3.662465 4.346791 19 C 10.259319 8.881901 8.854027 8.890793 9.230499 20 C 7.305628 5.296640 5.227192 4.916818 5.465514 21 C 8.280666 6.320707 6.463660 6.130267 6.765421 22 C 9.149043 7.396767 7.524668 7.324615 7.873633 23 C 9.148684 7.595585 7.557666 7.515906 7.905020 24 C 8.275278 6.769652 6.535001 6.570473 6.833003 25 C 7.311277 5.579268 5.285956 5.210503 5.525361 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690363 3.804121 4.784726 4.699761 29 C 4.498675 5.047430 4.346545 5.135826 5.140769 30 C 4.214213 4.366170 3.844328 4.425915 4.669258 31 C 3.565257 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685112 5.841078 4.953383 5.698572 37 H 8.522896 6.465578 6.754522 6.299390 7.053929 38 H 9.981501 8.251822 8.484830 8.258918 8.859735 39 H 8.529436 7.239269 6.882689 7.046286 7.166813 40 H 6.775872 5.112862 4.579446 4.582294 4.737590 41 H 3.843130 3.799798 2.721869 3.875352 3.838899 42 H 5.323019 6.092462 5.430840 6.189789 6.112520 43 H 4.883184 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046243 31 C 4.513044 6.827968 6.574226 11.410093 7.713689 32 H 6.742787 7.899970 7.000943 8.754372 7.067411 33 H 5.678763 7.567936 7.152580 11.175948 7.999192 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584771 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545657 9.826043 44 H 3.364401 5.084664 4.956128 9.801096 6.064942 45 H 2.554750 3.868028 3.482111 8.045062 4.412426 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533905 4.422271 9.434097 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953857 7.854236 6.653601 27 C 8.631958 9.526692 9.276598 8.065702 6.996296 28 C 10.018274 10.911240 10.636135 9.404705 8.362133 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267707 11.364891 11.380584 10.295885 9.077249 31 C 8.911579 10.035198 10.113272 9.079635 7.826279 32 H 7.823540 8.251836 7.974962 7.226975 6.743146 33 H 9.005235 9.959582 10.014581 9.120718 8.074693 34 H 5.036427 5.925829 5.772511 4.664975 3.476291 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577511 7.315508 6.349743 42 H 11.861377 12.843069 12.665590 11.468488 10.366068 43 H 11.001871 12.151917 12.250623 11.211197 9.959060 44 H 7.010615 8.165474 8.485955 7.726768 6.498295 45 H 5.331471 6.429949 6.739187 6.040907 4.859256 46 H 6.417609 7.396499 7.258845 6.092111 4.864795 47 H 6.812399 7.961409 8.093384 7.110746 5.799122 48 H 7.819728 8.912243 8.891407 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214689 7.003694 7.075283 33 H 3.018912 3.481531 3.849934 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273238 9.076810 10.449919 11.100003 10.460128 38 H 9.978298 10.545608 11.931027 12.767672 12.311515 39 H 8.081009 8.106313 9.389813 10.529011 10.516400 40 H 5.844105 6.074378 7.418322 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749825 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826834 8.702819 8.494178 5.181379 5.218364 37 H 9.080448 8.285075 9.183322 5.565399 6.814436 38 H 10.967207 8.999700 10.797549 6.948125 8.936901 39 H 9.378637 7.280411 9.398028 4.963892 8.061437 40 H 7.076282 6.399117 7.495952 2.707395 5.603935 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.764001 4.608202 6.933762 6.070017 43 H 2.137565 7.881411 3.954688 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261734 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082652 7.767273 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999337 7.254190 5.385852 42 H 11.086352 12.184544 13.838418 11.504252 9.449577 43 H 9.710697 11.110889 13.067706 11.483668 9.191347 44 H 5.971064 7.013151 8.966889 8.252881 6.073603 45 H 4.767246 5.424335 7.242411 6.626241 4.571484 46 H 5.816237 6.863623 8.427884 6.311726 3.970327 47 H 5.433846 7.013342 8.901916 7.516217 5.117616 48 H 6.732685 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458498 6.095855 4.759805 4.397126 47 H 4.917698 6.928897 6.018021 4.917781 4.842366 48 H 3.562238 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372132360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828222676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000003217 -0.000002051 2 9 -0.000000457 -0.000001528 -0.000000864 3 9 0.000002341 0.000003043 0.000001457 4 8 0.000000722 0.000000794 0.000000485 5 7 -0.000002162 0.000000772 0.000001059 6 7 -0.000002413 0.000001560 0.000001547 7 7 -0.000002943 0.000002418 0.000002295 8 7 0.000000448 -0.000000954 -0.000000785 9 7 0.000000012 0.000001651 0.000001159 10 6 -0.000002738 0.000002283 0.000002263 11 6 -0.000002492 0.000001157 0.000001354 12 6 -0.000001423 -0.000000262 0.000000096 13 6 0.000000060 -0.000000111 -0.000000114 14 6 0.000000839 -0.000001189 -0.000001119 15 6 0.000002412 -0.000001117 -0.000001346 16 6 0.000000391 -0.000001777 -0.000001219 17 6 -0.000000353 -0.000002797 -0.000001771 18 6 -0.000000061 -0.000001632 -0.000000986 19 6 -0.000000031 0.000001164 0.000000760 20 6 -0.000000076 -0.000000859 -0.000000665 21 6 -0.000000832 -0.000001394 -0.000000680 22 6 -0.000000928 -0.000000673 -0.000000235 23 6 0.000000022 0.000000408 0.000000308 24 6 0.000000756 0.000000948 0.000000405 25 6 0.000000725 0.000000316 -0.000000008 26 6 0.000000587 0.000000313 0.000000054 27 6 0.000001260 0.000001502 0.000000730 28 6 0.000001631 0.000001934 0.000000836 29 6 0.000001281 0.000001183 0.000000482 30 6 0.000000547 0.000000028 -0.000000090 31 6 0.000000257 -0.000000395 -0.000000332 32 1 -0.000003126 0.000003153 0.000002876 33 1 -0.000002311 0.000000885 0.000001159 34 1 0.000000639 0.000000484 0.000000141 35 1 0.000000412 -0.000001997 -0.000001420 36 1 -0.000000825 -0.000003465 -0.000002133 37 1 -0.000001464 -0.000002286 -0.000001135 38 1 -0.000001443 -0.000001099 -0.000000368 39 1 0.000001370 0.000001854 0.000000886 40 1 0.000001358 0.000000653 0.000000119 41 1 0.000001594 0.000002095 0.000001004 42 1 0.000001567 0.000001551 0.000000638 43 1 0.000000272 -0.000000575 -0.000000440 44 1 -0.000001910 -0.000001038 -0.000000194 45 1 -0.000001805 -0.000000727 -0.000000061 46 1 0.000002894 -0.000000345 -0.000000923 47 1 0.000002910 -0.000001894 -0.000001961 48 1 0.000002789 -0.000000820 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000030 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.18D-11 DEPred=-8.82D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.73043951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.094306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023376 10.794026 2.825017 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101073 6 7 0 2.099158 10.864259 5.943964 7 7 0 2.720111 12.465426 4.470023 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815260 4.274202 11.918044 10 6 0 3.051926 11.679432 5.526760 11 6 0 1.474361 12.097748 4.227887 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368460 15 6 0 -1.373738 7.096058 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017582 4.745698 11.214966 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051706 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036349 5.324094 10.351617 24 6 0 2.254311 5.359005 8.967168 25 6 0 1.297615 5.920760 8.135309 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711741 6.008380 33 1 0 0.825635 12.483187 3.454278 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985690 6.857056 10.482778 38 1 0 0.698367 5.840188 11.965564 39 1 0 3.167651 4.944079 8.553197 40 1 0 1.457879 5.943478 7.062755 41 1 0 1.969171 8.714697 2.472975 42 1 0 0.530390 10.966642 -0.887197 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972224 11.058492 4.867397 45 1 0 -0.283424 10.075676 6.173361 46 1 0 -0.493028 6.482795 3.647100 47 1 0 -2.268690 6.487756 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869598 5.494340 2.822012 0.000000 6 N 5.903547 5.169918 6.066645 3.049076 1.349048 7 N 7.600614 5.291531 5.338549 4.400523 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341734 9 N 9.345731 12.620654 13.038710 8.928113 10.060439 10 C 7.186172 5.817392 5.932491 3.982868 2.080086 11 C 6.561675 3.987718 5.025051 3.737046 1.345318 12 C 4.052626 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744855 3.805211 5.650133 2.943413 5.023781 16 C 1.736077 4.198233 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307697 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148089 7.894877 9.063120 20 C 3.980493 7.581794 9.431818 4.690863 5.974306 21 C 4.701271 8.664648 10.770027 6.003689 6.946044 22 C 6.075833 9.885873 11.548669 6.882478 7.847688 23 C 6.760518 10.151415 11.123769 6.684769 7.900950 24 C 6.290486 9.250085 9.833359 5.536751 7.061148 25 C 4.973158 7.935799 8.917143 4.407169 6.050374 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922778 2.347202 3.613452 4.795263 4.638894 31 C 5.590266 1.356292 4.072519 3.683150 3.632078 32 H 7.976569 6.891715 6.553119 4.702678 3.121997 33 H 6.739750 3.371364 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785044 37 H 4.427606 8.672822 11.300094 6.506787 7.189656 38 H 6.778053 10.746999 12.588997 7.901563 8.687694 39 H 7.115989 9.694364 9.672128 5.731785 7.401212 40 H 4.910689 7.321569 7.925042 3.572332 5.577199 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988993 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376941 44 H 4.115160 2.312181 6.119311 3.364116 2.073144 45 H 3.468121 3.841207 6.736670 2.722466 2.044615 46 H 4.222895 4.648063 5.540259 2.598877 5.137939 47 H 3.519451 4.381915 6.627880 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373323 0.000000 9 N 9.058890 11.125130 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811657 0.000000 11 C 2.203812 1.321254 5.611513 11.217228 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975132 7.989155 2.304894 7.760506 7.295622 18 C 5.184262 7.302428 1.376093 6.856753 6.486259 19 C 8.127961 10.255582 6.472094 1.163149 8.968474 20 C 5.548383 7.778874 2.454813 5.389979 6.765625 21 C 6.433616 8.692757 3.724315 4.831485 7.614251 22 C 7.146329 9.399249 4.867689 3.508779 8.213947 23 C 7.079885 9.276815 5.075494 2.592391 8.043690 24 C 6.282647 8.422737 4.238721 3.510132 7.240192 25 C 5.466502 7.634820 2.858026 4.833092 6.560826 26 C 3.970478 4.236543 4.396730 11.259697 4.553495 27 C 4.302737 4.256871 5.161151 11.412798 4.605522 28 C 5.370639 4.787570 6.516201 12.722895 5.422548 29 C 6.071527 5.271228 7.188680 13.818818 6.119111 30 C 5.841234 5.250459 6.664541 13.701314 6.079298 31 C 4.860595 4.753976 5.332191 12.487253 5.347593 32 H 2.100277 2.150284 6.310789 9.501734 1.081547 33 H 3.231305 2.149673 6.098003 12.163907 3.146042 34 H 3.220332 4.959847 1.883495 8.088090 4.327513 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837852 8.880971 3.348658 7.721341 8.147734 37 H 6.795205 9.018870 4.065621 5.637397 8.007482 38 H 7.966377 10.206095 5.828414 3.488495 9.005232 39 H 6.557309 8.569905 4.881160 3.491465 7.384964 40 H 5.086946 7.131010 2.510436 5.649563 6.148287 41 H 4.084762 4.315099 4.907273 10.598838 4.391766 42 H 7.009727 5.978381 8.265160 14.817331 6.928568 43 H 6.645925 5.945734 7.426261 14.618493 6.865293 44 H 3.260385 3.971235 4.055449 10.893035 4.124816 45 H 2.520156 4.199225 2.741642 9.135518 3.756952 46 H 5.585001 6.840566 2.961151 9.583723 6.565428 47 H 6.613383 7.834643 3.474054 10.542410 7.680087 48 H 6.031490 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731511 4.782191 3.914760 4.692838 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259311 8.881903 8.854027 8.890794 9.230502 20 C 7.305625 5.296643 5.227193 4.916818 5.465515 21 C 8.280684 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396782 7.524677 7.324618 7.873633 23 C 9.148677 7.595588 7.557667 7.515907 7.905022 24 C 8.275250 6.769641 6.534993 6.570471 6.833008 25 C 7.311249 5.579254 5.285946 5.210501 5.525366 26 C 3.187476 2.502561 1.520227 2.534744 3.002295 27 C 3.547433 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140766 30 C 4.214218 4.366170 3.844328 4.425913 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804052 5.818808 34 H 4.338184 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522932 6.465610 6.754539 6.299396 7.053925 38 H 9.981526 8.251845 8.484843 8.258923 8.859732 39 H 8.529392 7.239248 6.882674 7.046282 7.166820 40 H 6.775824 5.112834 4.579426 4.582289 4.737599 41 H 3.843123 3.799799 2.721869 3.875351 3.838897 42 H 5.323022 6.092462 5.430839 6.189788 6.112516 43 H 4.883192 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742781 7.899965 7.000935 8.754353 7.067399 33 H 5.678765 7.567944 7.152583 11.175941 7.999192 34 H 2.422470 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762132 8.637900 13.545658 9.826044 44 H 3.364406 5.084673 4.956135 9.801100 6.064948 45 H 2.554750 3.868033 3.482115 8.045066 4.412431 46 H 2.756353 4.800022 4.171414 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953858 7.854227 6.653592 27 C 8.631967 9.526700 9.276598 8.065693 6.996285 28 C 10.018283 10.911248 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823551 8.251843 7.974945 7.226933 6.743106 33 H 9.005254 9.959597 10.014576 9.120693 8.074668 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010635 8.165491 8.485959 7.726759 6.498285 45 H 5.331492 6.429967 6.739191 6.040898 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110754 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430774 6.214704 7.003711 7.075296 33 H 3.018906 3.481519 3.849923 3.845894 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273255 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080994 8.106296 9.389796 10.528994 10.516385 40 H 5.844086 6.074357 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684563 6.107403 5.411575 46 H 3.330381 3.686411 4.788436 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954913 4.911319 0.000000 35 H 2.820579 7.100366 4.726621 3.485012 0.000000 36 H 7.826835 8.702814 8.494188 5.181380 5.218364 37 H 9.080466 8.285104 9.183359 5.565414 6.814443 38 H 10.967220 8.999720 10.797575 6.948136 8.936906 39 H 9.378622 7.280348 9.397988 4.963878 8.061433 40 H 7.076264 6.399055 7.495908 2.707370 5.603930 41 H 3.371094 5.068171 4.058589 3.174318 4.530464 42 H 3.392060 7.764019 4.608197 6.933762 6.070016 43 H 2.137565 7.881424 3.954693 6.553470 4.571053 44 H 2.792003 5.162236 2.694245 3.639105 2.571643 45 H 4.094196 4.606679 3.797307 2.549808 3.052568 46 H 4.261731 7.299518 6.146605 2.623857 3.063630 47 H 4.435728 8.523278 6.748379 3.873245 2.518946 48 H 3.082649 7.767277 5.619037 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737218 9.999350 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504236 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191330 44 H 5.971073 7.013185 8.966914 8.252862 6.073579 45 H 4.767251 5.424368 7.242436 6.626223 4.571457 46 H 5.816236 6.863620 8.427883 6.311736 3.970340 47 H 5.433840 7.013329 8.901906 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524540 6.458492 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372221915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828312280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000003219 -0.000002103 2 9 -0.000000485 -0.000001512 -0.000000917 3 9 0.000002301 0.000003059 0.000001462 4 8 0.000000668 0.000000895 0.000000316 5 7 -0.000002183 0.000000799 0.000000899 6 7 -0.000002200 0.000001302 0.000001675 7 7 -0.000003018 0.000002191 0.000002233 8 7 0.000000422 -0.000001010 -0.000000761 9 7 -0.000000059 0.000001723 0.000001093 10 6 -0.000002920 0.000002551 0.000002228 11 6 -0.000002249 0.000001456 0.000001459 12 6 -0.000001570 -0.000000495 0.000000135 13 6 0.000000221 -0.000000114 -0.000000091 14 6 0.000000817 -0.000001367 -0.000000979 15 6 0.000002475 -0.000001054 -0.000001289 16 6 0.000000341 -0.000001657 -0.000001264 17 6 -0.000000472 -0.000002834 -0.000001760 18 6 -0.000000018 -0.000001560 -0.000000999 19 6 0.000000095 0.000001037 0.000000866 20 6 -0.000000034 -0.000000900 -0.000000542 21 6 -0.000000835 -0.000001350 -0.000000744 22 6 -0.000000840 -0.000000694 -0.000000265 23 6 -0.000000120 0.000000507 0.000000262 24 6 0.000000741 0.000000944 0.000000377 25 6 0.000000722 0.000000255 0.000000019 26 6 0.000000604 0.000000347 0.000000115 27 6 0.000001361 0.000001508 0.000000622 28 6 0.000001627 0.000001922 0.000000878 29 6 0.000001297 0.000001196 0.000000492 30 6 0.000000604 0.000000023 -0.000000157 31 6 0.000000203 -0.000000336 -0.000000321 32 1 -0.000003186 0.000003136 0.000002842 33 1 -0.000002346 0.000000842 0.000001167 34 1 0.000000512 0.000000493 0.000000219 35 1 0.000000410 -0.000002001 -0.000001423 36 1 -0.000000795 -0.000003503 -0.000002097 37 1 -0.000001472 -0.000002236 -0.000001134 38 1 -0.000001430 -0.000001076 -0.000000348 39 1 0.000001364 0.000001821 0.000000894 40 1 0.000001342 0.000000640 0.000000089 41 1 0.000001581 0.000002094 0.000001006 42 1 0.000001555 0.000001544 0.000000656 43 1 0.000000270 -0.000000580 -0.000000449 44 1 -0.000001895 -0.000001015 -0.000000231 45 1 -0.000001780 -0.000000691 0.000000019 46 1 0.000002864 -0.000000341 -0.000000932 47 1 0.000002897 -0.000001911 -0.000001976 48 1 0.000002788 -0.000000829 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003503 RMS 0.000001451 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 0.000000035 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.23D-11 DEPred=-6.09D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.95136331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 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2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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0.00000 -3.13832 D30 0.93287 0.00000 0.00000 0.00001 0.00001 0.93288 D31 3.05601 -0.00000 0.00000 0.00001 0.00001 3.05602 D32 -1.11410 0.00000 0.00000 0.00001 0.00001 -1.11409 D33 3.05555 0.00000 0.00000 0.00000 0.00000 3.05555 D34 -1.10450 -0.00000 0.00000 0.00000 0.00000 -1.10450 D35 1.00858 0.00000 0.00000 0.00000 0.00000 1.00858 D36 -1.12918 0.00000 0.00000 0.00001 0.00001 -1.12918 D37 0.99396 -0.00000 0.00000 0.00000 0.00000 0.99396 D38 3.10703 0.00000 0.00000 0.00001 0.00001 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08312 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 -0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 -0.00000 0.00000 0.00000 0.00000 -1.06235 D48 -0.03652 -0.00000 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3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000016 0.000004 NO Predicted change in Energy=-6.326645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453637 9.489758 0.045729 4 8 0 1.048729 8.394752 4.496553 5 7 0 1.085625 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943955 7 7 0 2.720094 12.465443 4.470021 8 7 0 -0.528353 7.361658 6.474599 9 7 0 3.815256 4.274194 11.918044 10 6 0 3.051920 11.679444 5.526751 11 6 0 1.474344 12.097759 4.227890 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295589 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089179 6.422548 10.051708 22 6 0 0.858104 5.860039 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254296 5.358974 8.967165 25 6 0 1.297601 5.920731 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341941 9.809636 0.732623 29 6 0 0.382605 10.608168 0.125783 30 6 0 -0.760668 10.930800 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711756 6.008365 33 1 0 0.825611 12.483198 3.454287 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102574 8.976084 37 1 0 -0.985667 6.857103 10.482781 38 1 0 0.698388 5.840232 11.965569 39 1 0 3.167625 4.944026 8.553193 40 1 0 1.457855 5.943429 7.062750 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530398 10.966649 -0.887192 43 1 0 -1.543314 11.551547 0.427778 44 1 0 -0.972229 11.058485 4.867401 45 1 0 -0.283421 10.075671 6.173364 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344296 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494334 2.822015 0.000000 6 N 5.903549 5.169915 6.066629 3.049075 1.349048 7 N 7.600609 5.291522 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186172 5.817386 5.932475 3.982874 2.080086 11 C 6.561667 3.987711 5.025053 3.737056 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879431 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744859 3.805213 5.650137 2.943411 5.023781 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431818 4.690863 5.974310 21 C 4.701271 8.664640 10.770019 6.003680 6.946029 22 C 6.075833 9.885866 11.548662 6.882470 7.847676 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290484 9.250093 9.833369 5.536761 7.061173 25 C 4.973157 7.935807 8.917154 4.407181 6.050400 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356292 4.072519 3.683151 3.632073 32 H 7.976571 6.891709 6.553098 4.702682 3.121996 33 H 6.739738 3.371355 4.819690 4.225103 2.134065 34 H 4.087419 4.771103 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209382 10.602738 6.007182 6.785040 37 H 4.427606 8.672805 11.300077 6.506771 7.189624 38 H 6.778053 10.746988 12.588984 7.901551 8.687672 39 H 7.115987 9.694378 9.672146 5.731802 7.401251 40 H 4.910685 7.321585 7.925063 3.572357 5.577243 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016774 43 H 7.363397 2.559503 4.513596 5.765325 5.376935 44 H 4.115148 2.312183 6.119313 3.364116 2.073144 45 H 3.468117 3.841212 6.736668 2.722464 2.044616 46 H 4.222898 4.648066 5.540266 2.598876 5.137940 47 H 3.519458 4.381915 6.627884 3.930627 5.937805 48 H 4.645587 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058903 11.125151 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811679 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829592 3.157884 10.329804 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975136 7.989154 2.304894 7.760505 7.295626 18 C 5.184269 7.302433 1.376093 6.856753 6.486267 19 C 8.127974 10.255601 6.472093 1.163149 8.968495 20 C 5.548392 7.778884 2.454813 5.389979 6.765638 21 C 6.433605 8.692745 3.724313 4.831485 7.614242 22 C 7.146321 9.399242 4.867687 3.508779 8.213943 23 C 7.079897 9.276832 5.075493 2.592392 8.043709 24 C 6.282680 8.422777 4.238722 3.510132 7.240235 25 C 5.466536 7.634858 2.858028 4.833092 6.560867 26 C 3.970470 4.236540 4.396730 11.259697 4.553488 27 C 4.302725 4.256869 5.161152 11.412798 4.605512 28 C 5.370624 4.787563 6.516202 12.722895 5.422534 29 C 6.071513 5.271216 7.188681 13.818818 6.119095 30 C 5.841223 5.250446 6.664542 13.701314 6.079285 31 C 4.860587 4.753967 5.332191 12.487253 5.347584 32 H 2.100277 2.150284 6.310801 9.501761 1.081547 33 H 3.231305 2.149673 6.098007 12.163919 3.146041 34 H 3.220337 4.959859 1.883494 8.088090 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880969 3.348658 7.721339 8.147737 37 H 6.795176 9.018838 4.065616 5.637398 8.007454 38 H 7.966359 10.206074 5.828411 3.488495 9.005214 39 H 6.557357 8.569964 4.881162 3.491464 7.385025 40 H 5.087000 7.131070 2.510441 5.649563 6.148349 41 H 4.084749 4.315103 4.907274 10.598838 4.391759 42 H 7.009712 5.978367 8.265161 14.817332 6.928550 43 H 6.645915 5.945720 7.426262 14.618494 6.865279 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834645 3.474053 10.542408 7.680089 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481198 17 C 7.158651 4.731505 4.782189 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230499 20 C 7.305630 5.296640 5.227192 4.916818 5.465514 21 C 8.280668 6.320708 6.463660 6.130267 6.765420 22 C 9.149046 7.396768 7.524668 7.324615 7.873633 23 C 9.148687 7.595587 7.557666 7.515906 7.905019 24 C 8.275281 6.769653 6.535001 6.570472 6.833002 25 C 7.311280 5.579269 5.285956 5.210503 5.525360 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690363 3.804121 4.784726 4.699761 29 C 4.498673 5.047430 4.346545 5.135826 5.140770 30 C 4.214210 4.366170 3.844328 4.425915 4.669258 31 C 3.565256 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522898 6.465579 6.754522 6.299390 7.053928 38 H 9.981504 8.251823 8.484830 8.258918 8.859734 39 H 8.529440 7.239271 6.882689 7.046285 7.166812 40 H 6.775875 5.112863 4.579446 4.582293 4.737589 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323017 6.092462 5.430840 6.189789 6.112520 43 H 4.883182 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513044 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000946 8.754380 7.067415 33 H 5.678763 7.567935 7.152581 11.175952 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364400 5.084662 4.956127 9.801098 6.064942 45 H 2.554751 3.868027 3.482111 8.045064 4.412427 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435150 5.727513 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953857 7.854236 6.653602 27 C 8.631958 9.526692 9.276598 8.065702 6.996296 28 C 10.018274 10.911240 10.636135 9.404705 8.362133 29 C 10.782670 11.776739 11.628586 10.451186 9.325327 30 C 10.267707 11.364892 11.380584 10.295885 9.077249 31 C 8.911579 10.035199 10.113273 9.079636 7.826279 32 H 7.823545 8.251842 7.974969 7.226982 6.743152 33 H 9.005237 9.959585 10.014584 9.120721 8.074695 34 H 5.036427 5.925829 5.772511 4.664976 3.476291 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577511 7.315508 6.349743 42 H 11.861377 12.843070 12.665591 11.468488 10.366068 43 H 11.001871 12.151917 12.250624 11.211197 9.959060 44 H 7.010615 8.165474 8.485955 7.726769 6.498295 45 H 5.331472 6.429950 6.739188 6.040908 4.859257 46 H 6.417608 7.396498 7.258844 6.092110 4.864793 47 H 6.812398 7.961409 8.093383 7.110745 5.799121 48 H 7.819728 8.912243 8.891406 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214686 7.003691 7.075281 33 H 3.018911 3.481531 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273238 9.076810 10.449919 11.100003 10.460129 38 H 9.978299 10.545608 11.931027 12.767672 12.311516 39 H 8.081009 8.106313 9.389814 10.529011 10.516401 40 H 5.844105 6.074378 7.418322 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436765 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702821 8.494177 5.181379 5.218364 37 H 9.080448 8.285079 9.183323 5.565399 6.814437 38 H 10.967208 8.999705 10.797551 6.948125 8.936902 39 H 9.378637 7.280418 9.398031 4.963893 8.061437 40 H 7.076282 6.399123 7.495954 2.707395 5.603935 41 H 3.371094 5.068161 4.058604 3.174318 4.530464 42 H 3.392060 7.763997 4.608200 6.933762 6.070017 43 H 2.137565 7.881408 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094199 4.606681 3.797305 2.549807 3.052573 46 H 4.261734 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999337 7.254190 5.385852 42 H 11.086352 12.184544 13.838419 11.504252 9.449577 43 H 9.710697 11.110890 13.067707 11.483669 9.191347 44 H 5.971062 7.013151 8.966889 8.252882 6.073603 45 H 4.767246 5.424335 7.242412 6.626242 4.571485 46 H 5.816238 6.863623 8.427884 6.311724 3.970326 47 H 5.433847 7.013342 8.901915 7.516216 5.117615 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458498 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842367 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371705455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827795741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3051 1503. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3420 1019. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003219 -0.000002059 2 9 -0.000000445 -0.000001528 -0.000000866 3 9 0.000002344 0.000003042 0.000001448 4 8 0.000000701 0.000000800 0.000000480 5 7 -0.000002095 0.000000778 0.000001039 6 7 -0.000002442 0.000001608 0.000001499 7 7 -0.000002921 0.000002471 0.000002211 8 7 0.000000444 -0.000000954 -0.000000766 9 7 0.000000026 0.000001645 0.000001171 10 6 -0.000002769 0.000002186 0.000002369 11 6 -0.000002576 0.000001116 0.000001411 12 6 -0.000001403 -0.000000258 0.000000103 13 6 0.000000093 -0.000000081 -0.000000123 14 6 0.000000839 -0.000001207 -0.000001117 15 6 0.000002427 -0.000001114 -0.000001342 16 6 0.000000398 -0.000001774 -0.000001198 17 6 -0.000000360 -0.000002798 -0.000001770 18 6 -0.000000052 -0.000001620 -0.000001035 19 6 -0.000000224 0.000001274 0.000000590 20 6 -0.000000065 -0.000000867 -0.000000651 21 6 -0.000000805 -0.000001411 -0.000000659 22 6 -0.000000783 -0.000000746 -0.000000280 23 6 0.000000055 0.000000393 0.000000345 24 6 0.000000746 0.000000943 0.000000554 25 6 0.000000761 0.000000293 0.000000020 26 6 0.000000581 0.000000318 0.000000041 27 6 0.000001238 0.000001509 0.000000744 28 6 0.000001642 0.000001917 0.000000855 29 6 0.000001279 0.000001191 0.000000469 30 6 0.000000538 0.000000032 -0.000000085 31 6 0.000000276 -0.000000420 -0.000000304 32 1 -0.000003101 0.000003165 0.000002877 33 1 -0.000002305 0.000000886 0.000001152 34 1 0.000000632 0.000000483 0.000000146 35 1 0.000000409 -0.000001997 -0.000001422 36 1 -0.000000826 -0.000003470 -0.000002125 37 1 -0.000001485 -0.000002288 -0.000001134 38 1 -0.000001457 -0.000001104 -0.000000401 39 1 0.000001346 0.000001882 0.000000890 40 1 0.000001360 0.000000667 0.000000112 41 1 0.000001587 0.000002100 0.000000997 42 1 0.000001567 0.000001552 0.000000631 43 1 0.000000270 -0.000000573 -0.000000445 44 1 -0.000001906 -0.000001039 -0.000000197 45 1 -0.000001801 -0.000000718 -0.000000079 46 1 0.000002884 -0.000000341 -0.000000925 47 1 0.000002903 -0.000001900 -0.000001963 48 1 0.000002787 -0.000000822 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003470 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.41D-11 DEPred=-6.33D-12 R=-6.97D+00 Trust test=-6.97D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.94221708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.421002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701044 2 9 0 -2.023375 10.794029 2.825018 3 9 0 2.453624 9.489741 0.045720 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085633 11.151009 5.101073 6 7 0 2.099159 10.864260 5.943966 7 7 0 2.720118 12.465420 4.470020 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815261 4.274204 11.918044 10 6 0 3.051929 11.679429 5.526760 11 6 0 1.474367 12.097745 4.227884 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199561 14 6 0 -1.387693 8.318533 4.368462 15 6 0 -1.373741 7.096060 3.443592 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036882 7.762693 19 6 0 3.017583 4.745700 11.214967 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089198 6.422510 10.051705 22 6 0 0.858086 5.860002 10.892430 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254319 5.359021 8.967171 25 6 0 1.297622 5.920775 8.135311 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341931 9.809625 0.732616 29 6 0 0.382597 10.608159 0.125778 30 6 0 -0.760673 10.930797 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019783 11.711738 6.008382 33 1 0 0.825643 12.483182 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244081 8.951527 4.121468 36 1 0 -2.739457 7.102569 8.976082 37 1 0 -0.985704 6.857029 10.482777 38 1 0 0.698354 5.840163 11.965562 39 1 0 3.167664 4.944107 8.553201 40 1 0 1.457891 5.943504 7.062759 41 1 0 1.969168 8.714694 2.472974 42 1 0 0.530387 10.966637 -0.887199 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972221 11.058496 4.867397 45 1 0 -0.283423 10.075679 6.173361 46 1 0 -0.493031 6.482798 3.647100 47 1 0 -2.268693 6.487759 3.597702 48 1 0 -1.344310 7.409098 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869598 5.494343 2.822011 0.000000 6 N 5.903549 5.169919 6.066651 3.049077 1.349048 7 N 7.600618 5.291532 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345732 12.620655 13.038711 8.928113 10.060439 10 C 7.186174 5.817393 5.932496 3.982867 2.080086 11 C 6.561679 3.987719 5.025050 3.737042 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650130 2.943414 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866509 18 C 2.542094 6.307699 8.759632 4.032416 5.282370 19 C 8.185282 11.505859 12.148089 7.894878 9.063119 20 C 3.980493 7.581795 9.431818 4.690864 5.974307 21 C 4.701271 8.664654 10.770032 6.003695 6.946056 22 C 6.075833 9.885878 11.548674 6.882483 7.847697 23 C 6.760518 10.151416 11.123769 6.684769 7.900950 24 C 6.290487 9.250082 9.833354 5.536746 7.061138 25 C 4.973159 7.935795 8.917138 4.407164 6.050363 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891716 6.553126 4.702678 3.121997 33 H 6.739755 3.371365 4.819672 4.225086 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216570 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209385 10.602737 6.007185 6.785048 37 H 4.427605 8.672832 11.300103 6.506797 7.189676 38 H 6.778052 10.747007 12.589005 7.901571 8.687709 39 H 7.115990 9.694357 9.672118 5.731777 7.401194 40 H 4.910690 7.321562 7.925031 3.572319 5.577177 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312180 6.119312 3.364116 2.073144 45 H 3.468124 3.841206 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540255 2.598878 5.137938 47 H 3.519447 4.381916 6.627877 3.930629 5.937805 48 H 4.645581 3.478846 4.927512 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058888 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811654 0.000000 11 C 2.203812 1.321254 5.611512 11.217226 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339001 2.937753 9.936380 4.233195 14 C 4.595768 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829587 3.157887 10.329809 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975134 7.989158 2.304894 7.760507 7.295624 18 C 5.184263 7.302429 1.376093 6.856753 6.486259 19 C 8.127960 10.255578 6.472094 1.163149 8.968471 20 C 5.548383 7.778873 2.454813 5.389979 6.765624 21 C 6.433628 8.692769 3.724317 4.831485 7.614263 22 C 7.146338 9.399258 4.867691 3.508778 8.213957 23 C 7.079884 9.276812 5.075494 2.592391 8.043688 24 C 6.282634 8.422722 4.238720 3.510132 7.240177 25 C 5.466488 7.634804 2.858024 4.833092 6.560810 26 C 3.970481 4.236543 4.396730 11.259697 4.553497 27 C 4.302742 4.256871 5.161150 11.412798 4.605525 28 C 5.370644 4.787571 6.516200 12.722895 5.422553 29 C 6.071531 5.271230 7.188680 13.818818 6.119115 30 C 5.841237 5.250461 6.664541 13.701315 6.079302 31 C 4.860597 4.753977 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501729 1.081547 33 H 3.231305 2.149673 6.098002 12.163905 3.146042 34 H 3.220332 4.959844 1.883495 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837854 8.880975 3.348658 7.721342 8.147737 37 H 6.795225 9.018892 4.065624 5.637397 8.007504 38 H 7.966393 10.206112 5.828415 3.488495 9.005249 39 H 6.557288 8.569879 4.881158 3.491465 7.384937 40 H 5.086921 7.130982 2.510434 5.649562 6.148259 41 H 4.084767 4.315098 4.907273 10.598838 4.391770 42 H 7.009732 5.978384 8.265160 14.817332 6.928573 43 H 6.645928 5.945737 7.426261 14.618494 6.865296 44 H 3.260385 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840563 2.961152 9.583725 6.565428 47 H 6.613384 7.834642 3.474054 10.542410 7.680086 48 H 6.031492 6.810634 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731515 4.782192 3.914760 4.692837 18 C 6.609502 4.329699 4.227930 3.662466 4.346791 19 C 10.259309 8.881904 8.854028 8.890794 9.230503 20 C 7.305625 5.296645 5.227194 4.916818 5.465515 21 C 8.280695 6.320735 6.463676 6.130273 6.765418 22 C 9.149066 7.396791 7.524682 7.324620 7.873632 23 C 9.148675 7.595589 7.557667 7.515908 7.905023 24 C 8.275238 6.769634 6.534989 6.570470 6.833011 25 C 7.311236 5.579247 5.285941 5.210500 5.525369 26 C 3.187475 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784723 4.699755 29 C 4.498678 5.047431 4.346545 5.135823 5.140764 30 C 4.214219 4.366170 3.844328 4.425913 4.669253 31 C 3.565261 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519117 4.804051 5.818805 34 H 4.338181 2.656878 1.921419 2.480038 3.058314 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077962 5.685121 5.841081 4.953382 5.698567 37 H 8.522953 6.465627 6.754550 6.299400 7.053923 38 H 9.981542 8.251858 8.484850 8.258925 8.859731 39 H 8.529370 7.239236 6.882666 7.046280 7.166824 40 H 6.775800 5.112818 4.579415 4.582286 4.737604 41 H 3.843120 3.799800 2.721869 3.875350 3.838895 42 H 5.323023 6.092463 5.430839 6.189787 6.112514 43 H 4.883193 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199845 7.934001 12.646730 9.046244 31 C 4.513044 6.827970 6.574228 11.410094 7.713691 32 H 6.742780 7.899966 7.000934 8.754349 7.067397 33 H 5.678766 7.567949 7.152585 11.175940 7.999193 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747237 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364408 5.084677 4.956138 9.801101 6.064950 45 H 2.554751 3.868037 3.482118 8.045067 4.412433 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533896 4.422267 9.434098 5.598106 48 H 3.435149 5.727508 5.398276 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953858 7.854223 6.653587 27 C 8.631973 9.526705 9.276599 8.065688 6.996280 28 C 10.018288 10.911253 10.636135 9.404691 8.362117 29 C 10.782684 11.776752 11.628586 10.451173 9.325313 30 C 10.267722 11.364905 11.380585 10.295872 9.077235 31 C 8.911594 10.035212 10.113273 9.079624 7.826266 32 H 7.823562 8.251852 7.974941 7.226915 6.743088 33 H 9.005266 9.959607 10.014575 9.120682 8.074657 34 H 5.036441 5.925840 5.772512 4.664963 3.476275 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180962 8.959409 8.577511 7.315493 6.349726 42 H 11.861391 12.843083 12.665591 11.468474 10.366053 43 H 11.001886 12.151930 12.250624 11.211185 9.959047 44 H 7.010645 8.165500 8.485960 7.726753 6.498278 45 H 5.331502 6.429976 6.739193 6.040891 4.859236 46 H 6.417607 7.396499 7.258850 6.092122 4.864806 47 H 6.812386 7.961399 8.093385 7.110758 5.799135 48 H 7.819728 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214710 7.003716 7.075301 33 H 3.018902 3.481514 3.849919 3.845891 3.420913 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273265 9.076836 10.449945 11.100030 10.460156 38 H 9.978319 10.545629 11.931048 12.767693 12.311537 39 H 8.080986 8.106287 9.389788 10.528986 10.516377 40 H 5.844075 6.074346 7.418291 8.428343 8.269188 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665498 3.207390 3.968314 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954911 4.911315 0.000000 35 H 2.820579 7.100366 4.726621 3.485012 0.000000 36 H 7.826837 8.702816 8.494193 5.181381 5.218363 37 H 9.080476 8.285126 9.183380 5.565423 6.814447 38 H 10.967228 8.999738 10.797591 6.948142 8.936908 39 H 9.378615 7.280319 9.397968 4.963870 8.061430 40 H 7.076255 6.399025 7.495886 2.707357 5.603927 41 H 3.371094 5.068176 4.058584 3.174318 4.530463 42 H 3.392060 7.764025 4.608195 6.933762 6.070016 43 H 2.137565 7.881428 3.954693 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052567 46 H 4.261729 7.299517 6.146601 2.623858 3.063630 47 H 4.435728 8.523278 6.748377 3.873245 2.518947 48 H 3.082648 7.767279 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963164 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737227 9.999357 7.254163 5.385817 42 H 11.086352 12.184571 13.838440 11.504227 9.449548 43 H 9.710699 11.110917 13.067728 11.483646 9.191322 44 H 5.971078 7.013202 8.966927 8.252851 6.073566 45 H 4.767256 5.424387 7.242450 6.626211 4.571441 46 H 5.816235 6.863618 8.427881 6.311741 3.970347 47 H 5.433836 7.013322 8.901900 7.516236 5.117642 48 H 6.732680 8.112855 9.909472 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948247 4.503275 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759806 4.397127 47 H 4.917694 6.928892 6.018018 4.917784 4.842364 48 H 3.562238 5.191764 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371631461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827721873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2499 510. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000003229 -0.000002096 2 9 -0.000000468 -0.000001520 -0.000000928 3 9 0.000002303 0.000003062 0.000001451 4 8 0.000000637 0.000000898 0.000000291 5 7 -0.000002089 0.000000726 0.000000960 6 7 -0.000002294 0.000001328 0.000001511 7 7 -0.000002889 0.000002245 0.000002181 8 7 0.000000420 -0.000001026 -0.000000708 9 7 -0.000000077 0.000001742 0.000001076 10 6 -0.000002963 0.000002532 0.000002326 11 6 -0.000002357 0.000001394 0.000001562 12 6 -0.000001550 -0.000000479 0.000000154 13 6 0.000000312 -0.000000079 -0.000000099 14 6 0.000000801 -0.000001407 -0.000000989 15 6 0.000002496 -0.000001035 -0.000001274 16 6 0.000000368 -0.000001649 -0.000001236 17 6 -0.000000518 -0.000002834 -0.000001742 18 6 -0.000000009 -0.000001522 -0.000001110 19 6 0.000000119 0.000001009 0.000000885 20 6 -0.000000028 -0.000000921 -0.000000480 21 6 -0.000000855 -0.000001330 -0.000000746 22 6 -0.000000819 -0.000000704 -0.000000281 23 6 -0.000000130 0.000000515 0.000000293 24 6 0.000000740 0.000000950 0.000000360 25 6 0.000000735 0.000000237 -0.000000007 26 6 0.000000580 0.000000369 0.000000118 27 6 0.000001363 0.000001515 0.000000618 28 6 0.000001643 0.000001898 0.000000911 29 6 0.000001286 0.000001216 0.000000473 30 6 0.000000605 0.000000022 -0.000000160 31 6 0.000000201 -0.000000347 -0.000000279 32 1 -0.000003177 0.000003152 0.000002825 33 1 -0.000002357 0.000000851 0.000001130 34 1 0.000000504 0.000000494 0.000000243 35 1 0.000000392 -0.000001993 -0.000001427 36 1 -0.000000776 -0.000003514 -0.000002098 37 1 -0.000001472 -0.000002230 -0.000001142 38 1 -0.000001437 -0.000001074 -0.000000345 39 1 0.000001367 0.000001821 0.000000890 40 1 0.000001335 0.000000647 0.000000088 41 1 0.000001577 0.000002098 0.000000998 42 1 0.000001555 0.000001544 0.000000653 43 1 0.000000269 -0.000000579 -0.000000455 44 1 -0.000001900 -0.000001020 -0.000000253 45 1 -0.000001789 -0.000000681 0.000000018 46 1 0.000002855 -0.000000338 -0.000000934 47 1 0.000002888 -0.000001920 -0.000001979 48 1 0.000002788 -0.000000833 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001451 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 0.000000035 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= -6.96D-11 DEPred=-1.42D-11 R= 4.90D+00 Trust test= 4.90D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.33929096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.261303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701043 2 9 0 -2.023376 10.794024 2.825017 3 9 0 2.453633 9.489754 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101072 6 7 0 2.099161 10.864260 5.943957 7 7 0 2.720100 12.465437 4.470020 8 7 0 -0.528353 7.361660 6.474600 9 7 0 3.815258 4.274198 11.918045 10 6 0 3.051923 11.679440 5.526753 11 6 0 1.474350 12.097755 4.227889 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745694 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089184 6.422539 10.051707 22 6 0 0.858099 5.860030 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254302 5.358986 8.967167 25 6 0 1.297606 5.920742 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019779 11.711751 6.008368 33 1 0 0.825619 12.483194 3.454284 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951520 4.121465 36 1 0 -2.739454 7.102570 8.976082 37 1 0 -0.985677 6.857084 10.482780 38 1 0 0.698379 5.840215 11.965567 39 1 0 3.167635 4.944047 8.553195 40 1 0 1.457864 5.943448 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972226 11.058487 4.867401 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493025 6.482793 3.647102 47 1 0 -2.268687 6.487753 3.597697 48 1 0 -1.344300 7.409092 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869596 5.494337 2.822014 0.000000 6 N 5.903550 5.169916 6.066634 3.049075 1.349048 7 N 7.600613 5.291524 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341737 9 N 9.345730 12.620655 13.038711 8.928113 10.060444 10 C 7.186174 5.817387 5.932481 3.982872 2.080086 11 C 6.561671 3.987713 5.025053 3.737053 1.345318 12 C 4.052623 3.007533 5.792422 2.422961 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744856 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866505 18 C 2.542094 6.307697 8.759632 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063124 20 C 3.980492 7.581794 9.431819 4.690864 5.974309 21 C 4.701271 8.664643 10.770022 6.003684 6.946035 22 C 6.075833 9.885869 11.548665 6.882474 7.847681 23 C 6.760517 10.151415 11.123770 6.684769 7.900954 24 C 6.290485 9.250091 9.833365 5.536757 7.061163 25 C 4.973157 7.935804 8.917150 4.407177 6.050390 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356292 4.072519 3.683151 3.632074 32 H 7.976573 6.891710 6.553105 4.702681 3.121996 33 H 6.739743 3.371357 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602738 6.007183 6.785044 37 H 4.427606 8.672811 11.300084 6.506777 7.189637 38 H 6.778053 10.746992 12.588989 7.901556 8.687681 39 H 7.115988 9.694373 9.672139 5.731796 7.401236 40 H 4.910686 7.321580 7.925055 3.572348 5.577226 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988992 6.016777 43 H 7.363399 2.559503 4.513596 5.765325 5.376937 44 H 4.115154 2.312183 6.119313 3.364116 2.073144 45 H 3.468120 3.841211 6.736669 2.722464 2.044616 46 H 4.222895 4.648066 5.540263 2.598877 5.137940 47 H 3.519454 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058898 11.125144 7.617773 0.000000 10 C 1.321489 1.358154 5.688585 9.811671 0.000000 11 C 2.203812 1.321254 5.611517 11.217236 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157885 10.329806 6.703240 16 C 4.697468 6.389790 1.303871 8.880534 5.955006 17 C 5.975137 7.989157 2.304894 7.760505 7.295627 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127970 10.255595 6.472094 1.163149 8.968488 20 C 5.548389 7.778881 2.454813 5.389979 6.765635 21 C 6.433611 8.692751 3.724314 4.831485 7.614248 22 C 7.146325 9.399246 4.867688 3.508779 8.213946 23 C 7.079893 9.276827 5.075493 2.592391 8.043703 24 C 6.282667 8.422763 4.238722 3.510132 7.240219 25 C 5.466523 7.634845 2.858027 4.833092 6.560852 26 C 3.970472 4.236541 4.396730 11.259697 4.553490 27 C 4.302729 4.256870 5.161151 11.412798 4.605515 28 C 5.370629 4.787565 6.516202 12.722895 5.422539 29 C 6.071517 5.271220 7.188681 13.818818 6.119100 30 C 5.841226 5.250450 6.664542 13.701314 6.079289 31 C 4.860590 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310797 9.501752 1.081547 33 H 3.231305 2.149673 6.098005 12.163914 3.146041 34 H 3.220336 4.959856 1.883494 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837857 8.880972 3.348658 7.721339 8.147739 37 H 6.795189 9.018851 4.065618 5.637398 8.007467 38 H 7.966367 10.206084 5.828412 3.488495 9.005223 39 H 6.557338 8.569942 4.881162 3.491464 7.385002 40 H 5.086979 7.131048 2.510439 5.649563 6.148326 41 H 4.084754 4.315102 4.907274 10.598839 4.391762 42 H 7.009717 5.978371 8.265161 14.817332 6.928556 43 H 6.645918 5.945723 7.426262 14.618493 6.865283 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520157 4.199225 2.741641 9.135515 3.756952 46 H 5.585001 6.840570 2.961149 9.583720 6.565431 47 H 6.613384 7.834645 3.474054 10.542409 7.680088 48 H 6.031486 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158654 4.731509 4.782190 3.914760 4.692839 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259319 8.881902 8.854027 8.890793 9.230500 20 C 7.305629 5.296641 5.227192 4.916818 5.465514 21 C 8.280675 6.320714 6.463664 6.130269 6.765420 22 C 9.149050 7.396773 7.524671 7.324616 7.873633 23 C 9.148684 7.595586 7.557666 7.515907 7.905020 24 C 8.275270 6.769648 6.534998 6.570472 6.833005 25 C 7.311269 5.579263 5.285953 5.210502 5.525363 26 C 3.187476 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425915 4.669257 31 C 3.565257 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818810 34 H 4.338191 2.656878 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953383 5.698570 37 H 8.522912 6.465590 6.754528 6.299392 7.053927 38 H 9.981513 8.251831 8.484835 8.258920 8.859734 39 H 8.529421 7.239261 6.882683 7.046284 7.166815 40 H 6.775856 5.112851 4.579439 4.582292 4.737593 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323019 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742787 7.899972 7.000944 8.754372 7.067411 33 H 5.678764 7.567939 7.152582 11.175948 7.999193 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084667 4.956130 9.801097 6.064943 45 H 2.554751 3.868031 3.482113 8.045063 4.412428 46 H 2.756352 4.800022 4.171413 8.521411 5.053212 47 H 2.703750 4.533902 4.422270 9.434097 5.598108 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631962 9.526696 9.276599 8.065699 6.996292 28 C 10.018277 10.911244 10.636135 9.404702 8.362129 29 C 10.782673 11.776742 11.628586 10.451183 9.325324 30 C 10.267711 11.364895 11.380584 10.295882 9.077246 31 C 8.911583 10.035202 10.113273 9.079633 7.826276 32 H 7.823550 8.251845 7.974962 7.226965 6.743136 33 H 9.005243 9.959590 10.014581 9.120710 8.074685 34 H 5.036431 5.925832 5.772511 4.664973 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577511 7.315505 6.349739 42 H 11.861380 12.843073 12.665591 11.468484 10.366064 43 H 11.001875 12.151920 12.250624 11.211194 9.959057 44 H 7.010621 8.165480 8.485956 7.726764 6.498290 45 H 5.331479 6.429955 6.739188 6.040903 4.859251 46 H 6.417608 7.396499 7.258846 6.092113 4.864797 47 H 6.812396 7.961407 8.093384 7.110749 5.799125 48 H 7.819728 8.912243 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430765 6.214692 7.003697 7.075285 33 H 3.018909 3.481527 3.849930 3.845896 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273245 9.076817 10.449925 11.100009 10.460135 38 H 9.978304 10.545614 11.931032 12.767677 12.311521 39 H 8.081004 8.106307 9.389807 10.529005 10.516395 40 H 5.844098 6.074370 7.418315 8.428365 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954920 4.911325 0.000000 35 H 2.820580 7.100367 4.726617 3.485011 0.000000 36 H 7.826835 8.702822 8.494182 5.181379 5.218364 37 H 9.080455 8.285091 9.183337 5.565405 6.814439 38 H 10.967213 8.999714 10.797561 6.948130 8.936903 39 H 9.378632 7.280392 9.398015 4.963887 8.061436 40 H 7.076275 6.399098 7.495936 2.707386 5.603933 41 H 3.371094 5.068165 4.058600 3.174318 4.530464 42 H 3.392060 7.764004 4.608199 6.933762 6.070017 43 H 2.137565 7.881413 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606680 3.797305 2.549806 3.052572 46 H 4.261734 7.299520 6.146611 2.623855 3.063630 47 H 4.435729 8.523280 6.748379 3.873244 2.518946 48 H 3.082651 7.767275 5.619039 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737209 9.999342 7.254184 5.385843 42 H 11.086353 12.184551 13.838424 11.504246 9.449570 43 H 9.710698 11.110896 13.067712 11.483663 9.191341 44 H 5.971067 7.013163 8.966898 8.252873 6.073593 45 H 4.767250 5.424347 7.242421 6.626233 4.571473 46 H 5.816236 6.863621 8.427883 6.311730 3.970332 47 H 5.433843 7.013337 8.901912 7.516222 5.117623 48 H 6.732684 8.112856 9.909472 8.021020 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540847 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371512981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827603311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000019 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1344 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2581 477. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000328 -0.000003223 -0.000002052 2 9 -0.000000448 -0.000001527 -0.000000867 3 9 0.000002348 0.000003044 0.000001446 4 8 0.000000691 0.000000785 0.000000474 5 7 -0.000002038 0.000000690 0.000001103 6 7 -0.000002523 0.000001653 0.000001439 7 7 -0.000002824 0.000002475 0.000002265 8 7 0.000000428 -0.000000955 -0.000000747 9 7 -0.000000031 0.000001679 0.000001120 10 6 -0.000002744 0.000002197 0.000002342 11 6 -0.000002671 0.000001108 0.000001426 12 6 -0.000001384 -0.000000217 0.000000110 13 6 0.000000106 -0.000000086 -0.000000126 14 6 0.000000829 -0.000001210 -0.000001134 15 6 0.000002425 -0.000001106 -0.000001337 16 6 0.000000441 -0.000001783 -0.000001196 17 6 -0.000000385 -0.000002792 -0.000001745 18 6 -0.000000024 -0.000001616 -0.000001087 19 6 0.000000042 0.000001119 0.000000824 20 6 -0.000000065 -0.000000878 -0.000000620 21 6 -0.000000839 -0.000001385 -0.000000716 22 6 -0.000000922 -0.000000682 -0.000000234 23 6 -0.000000024 0.000000436 0.000000278 24 6 0.000000760 0.000000955 0.000000391 25 6 0.000000708 0.000000321 -0.000000008 26 6 0.000000576 0.000000322 0.000000039 27 6 0.000001232 0.000001512 0.000000747 28 6 0.000001644 0.000001912 0.000000863 29 6 0.000001275 0.000001198 0.000000467 30 6 0.000000538 0.000000031 -0.000000085 31 6 0.000000285 -0.000000432 -0.000000299 32 1 -0.000003112 0.000003166 0.000002869 33 1 -0.000002318 0.000000900 0.000001126 34 1 0.000000636 0.000000490 0.000000144 35 1 0.000000407 -0.000001997 -0.000001421 36 1 -0.000000821 -0.000003471 -0.000002127 37 1 -0.000001466 -0.000002290 -0.000001132 38 1 -0.000001440 -0.000001109 -0.000000358 39 1 0.000001380 0.000001854 0.000000895 40 1 0.000001362 0.000000657 0.000000125 41 1 0.000001590 0.000002100 0.000000997 42 1 0.000001568 0.000001552 0.000000630 43 1 0.000000269 -0.000000572 -0.000000446 44 1 -0.000001902 -0.000001045 -0.000000202 45 1 -0.000001809 -0.000000712 -0.000000079 46 1 0.000002886 -0.000000342 -0.000000925 47 1 0.000002904 -0.000001901 -0.000001964 48 1 0.000002788 -0.000000823 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001452 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 0.000000039 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= 3.50D-11 DEPred=-8.26D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.70545399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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-0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.180122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980035 6.701043 2 9 0 -2.023375 10.794030 2.825018 3 9 0 2.453623 9.489740 0.045719 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085634 11.151008 5.101073 6 7 0 2.099159 10.864258 5.943968 7 7 0 2.720121 12.465418 4.470022 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815262 4.274207 11.918045 10 6 0 3.051930 11.679426 5.526763 11 6 0 1.474369 12.097743 4.227885 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318533 4.368462 15 6 0 -1.373742 7.096061 3.443592 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201464 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745702 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089199 6.422509 10.051705 22 6 0 0.858085 5.860002 10.892430 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254320 5.359024 8.967171 25 6 0 1.297623 5.920778 8.135311 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197636 9.329741 2.026555 28 6 0 1.341930 9.809625 0.732615 29 6 0 0.382596 10.608159 0.125777 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019784 11.711734 6.008385 33 1 0 0.825647 12.483182 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951528 4.121468 36 1 0 -2.739457 7.102566 8.976080 37 1 0 -0.985705 6.857027 10.482777 38 1 0 0.698353 5.840162 11.965562 39 1 0 3.167666 4.944112 8.553201 40 1 0 1.457893 5.943507 7.062759 41 1 0 1.969167 8.714693 2.472972 42 1 0 0.530386 10.966637 -0.887200 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972220 11.058496 4.867396 45 1 0 -0.283424 10.075679 6.173361 46 1 0 -0.493032 6.482798 3.647100 47 1 0 -2.268694 6.487760 3.597702 48 1 0 -1.344311 7.409098 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241268 4.794021 0.000000 5 N 5.410562 3.869599 5.494344 2.822010 0.000000 6 N 5.903549 5.169919 6.066654 3.049077 1.349048 7 N 7.600619 5.291533 5.338552 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620655 13.038711 8.928113 10.060436 10 C 7.186175 5.817394 5.932499 3.982866 2.080086 11 C 6.561681 3.987721 5.025050 3.737041 1.345318 12 C 4.052631 3.007531 5.792424 2.422962 1.441628 13 C 4.016804 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744852 3.805211 5.650130 2.943414 5.023780 16 C 1.736077 4.198234 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866509 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185283 11.505859 12.148089 7.894878 9.063116 20 C 3.980493 7.581795 9.431818 4.690864 5.974305 21 C 4.701271 8.664654 10.770033 6.003695 6.946055 22 C 6.075833 9.885878 11.548675 6.882483 7.847696 23 C 6.760519 10.151416 11.123770 6.684769 7.900947 24 C 6.290487 9.250081 9.833354 5.536746 7.061134 25 C 4.973159 7.935794 8.917137 4.407163 6.050359 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976570 6.891718 6.553129 4.702677 3.121997 33 H 6.739758 3.371368 4.819672 4.225085 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785049 37 H 4.427605 8.672832 11.300103 6.506798 7.189677 38 H 6.778052 10.747007 12.589006 7.901571 8.687708 39 H 7.115990 9.694356 9.672118 5.731775 7.401190 40 H 4.910690 7.321561 7.925030 3.572317 5.577172 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115168 2.312180 6.119311 3.364116 2.073144 45 H 3.468126 3.841205 6.736672 2.722466 2.044615 46 H 4.222892 4.648063 5.540255 2.598878 5.137938 47 H 3.519445 4.381916 6.627877 3.930629 5.937805 48 H 4.645580 3.478846 4.927511 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058884 11.125121 7.617774 0.000000 10 C 1.321489 1.358154 5.688573 9.811648 0.000000 11 C 2.203812 1.321254 5.611511 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829587 3.157887 10.329811 6.703239 16 C 4.697463 6.389787 1.303871 8.880535 5.955000 17 C 5.975133 7.989158 2.304894 7.760507 7.295624 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127956 10.255573 6.472095 1.163149 8.968466 20 C 5.548380 7.778870 2.454813 5.389980 6.765621 21 C 6.433626 8.692767 3.724317 4.831485 7.614260 22 C 7.146336 9.399256 4.867691 3.508779 8.213953 23 C 7.079880 9.276808 5.075494 2.592391 8.043682 24 C 6.282629 8.422716 4.238720 3.510132 7.240170 25 C 5.466483 7.634799 2.858024 4.833092 6.560804 26 C 3.970482 4.236544 4.396730 11.259697 4.553498 27 C 4.302744 4.256872 5.161150 11.412798 4.605527 28 C 5.370646 4.787573 6.516200 12.722895 5.422555 29 C 6.071533 5.271233 7.188680 13.818818 6.119118 30 C 5.841239 5.250464 6.664541 13.701314 6.079304 31 C 4.860599 4.753979 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501722 1.081547 33 H 3.231305 2.149673 6.098001 12.163902 3.146042 34 H 3.220331 4.959842 1.883494 8.088091 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837854 8.880976 3.348658 7.721342 8.147736 37 H 6.795224 9.018892 4.065624 5.637397 8.007503 38 H 7.966392 10.206110 5.828416 3.488495 9.005247 39 H 6.557281 8.569871 4.881158 3.491465 7.384929 40 H 5.086915 7.130976 2.510434 5.649563 6.148252 41 H 4.084768 4.315098 4.907273 10.598839 4.391771 42 H 7.009734 5.978387 8.265160 14.817332 6.928576 43 H 6.645929 5.945740 7.426261 14.618494 6.865299 44 H 3.260384 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741641 9.135519 3.756951 46 H 5.585002 6.840562 2.961153 9.583727 6.565427 47 H 6.613383 7.834642 3.474055 10.542412 7.680086 48 H 6.031492 6.810634 4.159029 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158660 4.731516 4.782192 3.914760 4.692836 18 C 6.609501 4.329700 4.227930 3.662466 4.346791 19 C 10.259305 8.881903 8.854028 8.890795 9.230505 20 C 7.305623 5.296645 5.227194 4.916819 5.465516 21 C 8.280694 6.320736 6.463676 6.130273 6.765418 22 C 9.149064 7.396791 7.524682 7.324620 7.873632 23 C 9.148672 7.595588 7.557667 7.515908 7.905024 24 C 8.275233 6.769633 6.534988 6.570470 6.833012 25 C 7.311232 5.579245 5.285941 5.210500 5.525370 26 C 3.187475 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690365 3.804121 4.784723 4.699755 29 C 4.498680 5.047432 4.346545 5.135823 5.140763 30 C 4.214221 4.366170 3.844328 4.425913 4.669253 31 C 3.565263 3.092214 2.557168 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519116 4.804052 5.818805 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077963 5.685123 5.841082 4.953382 5.698566 37 H 8.522954 6.465628 6.754550 6.299400 7.053923 38 H 9.981541 8.251858 8.484851 8.258925 8.859731 39 H 8.529364 7.239233 6.882665 7.046280 7.166825 40 H 6.775795 5.112816 4.579414 4.582286 4.737606 41 H 3.843120 3.799800 2.721869 3.875349 3.838895 42 H 5.323025 6.092463 5.430839 6.189787 6.112513 43 H 4.883195 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577017 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713690 32 H 6.742779 7.899965 7.000932 8.754342 7.067393 33 H 5.678766 7.567950 7.152584 11.175937 7.999191 34 H 2.422470 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364409 5.084680 4.956139 9.801101 6.064950 45 H 2.554751 3.868038 3.482118 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521417 5.053215 47 H 2.703748 4.533895 4.422267 9.434100 5.598107 48 H 3.435149 5.727508 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002744 8.953858 7.854223 6.653586 27 C 8.631973 9.526705 9.276599 8.065688 6.996279 28 C 10.018289 10.911254 10.636136 9.404690 8.362117 29 C 10.782685 11.776752 11.628587 10.451173 9.325312 30 C 10.267723 11.364905 11.380585 10.295872 9.077235 31 C 8.911594 10.035212 10.113273 9.079623 7.826265 32 H 7.823559 8.251848 7.974934 7.226907 6.743081 33 H 9.005265 9.959606 10.014572 9.120678 8.074653 34 H 5.036441 5.925841 5.772512 4.664962 3.476274 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959410 8.577511 7.315493 6.349726 42 H 11.861392 12.843083 12.665591 11.468474 10.366053 43 H 11.001886 12.151930 12.250624 11.211185 9.959047 44 H 7.010646 8.165500 8.485960 7.726752 6.498277 45 H 5.331503 6.429976 6.739192 6.040890 4.859235 46 H 6.417607 7.396500 7.258851 6.092124 4.864808 47 H 6.812387 7.961400 8.093386 7.110759 5.799136 48 H 7.819728 8.912244 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430780 6.214713 7.003720 7.075303 33 H 3.018902 3.481514 3.849918 3.845892 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273266 9.076837 10.449946 11.100030 10.460156 38 H 9.978319 10.545629 11.931049 12.767694 12.311537 39 H 8.080985 8.106286 9.389787 10.528985 10.516377 40 H 5.844074 6.074344 7.418290 8.428342 8.269187 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436761 48 H 2.665498 3.207390 3.968313 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954909 4.911314 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826837 8.702815 8.494195 5.181381 5.218363 37 H 9.080476 8.285124 9.183381 5.565424 6.814447 38 H 10.967228 8.999735 10.797591 6.948143 8.936908 39 H 9.378614 7.280309 9.397963 4.963869 8.061430 40 H 7.076254 6.399018 7.495882 2.707355 5.603927 41 H 3.371094 5.068177 4.058583 3.174318 4.530463 42 H 3.392060 7.764029 4.608196 6.933762 6.070016 43 H 2.137565 7.881431 3.954696 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052566 46 H 4.261729 7.299517 6.146601 2.623859 3.063630 47 H 4.435728 8.523277 6.748378 3.873246 2.518947 48 H 3.082648 7.767279 5.619034 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737228 9.999358 7.254162 5.385816 42 H 11.086353 12.184572 13.838441 11.504227 9.449547 43 H 9.710700 11.110917 13.067728 11.483646 9.191321 44 H 5.971080 7.013204 8.966928 8.252849 6.073564 45 H 4.767257 5.424388 7.242450 6.626209 4.571439 46 H 5.816234 6.863618 8.427882 6.311743 3.970349 47 H 5.433835 7.013321 8.901901 7.516238 5.117644 48 H 6.732679 8.112855 9.909472 8.021029 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759807 4.397127 47 H 4.917694 6.928891 6.018018 4.917784 4.842363 48 H 3.562237 5.191763 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371597185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827687624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 810. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 -0.000003229 -0.000002105 2 9 -0.000000484 -0.000001515 -0.000000921 3 9 0.000002295 0.000003063 0.000001462 4 8 0.000000653 0.000000898 0.000000289 5 7 -0.000002136 0.000000787 0.000000922 6 7 -0.000002218 0.000001268 0.000001614 7 7 -0.000003001 0.000002203 0.000002227 8 7 0.000000417 -0.000001022 -0.000000730 9 7 -0.000000050 0.000001721 0.000001101 10 6 -0.000002941 0.000002575 0.000002255 11 6 -0.000002264 0.000001451 0.000001471 12 6 -0.000001589 -0.000000501 0.000000155 13 6 0.000000274 -0.000000112 -0.000000090 14 6 0.000000805 -0.000001394 -0.000000976 15 6 0.000002487 -0.000001039 -0.000001277 16 6 0.000000346 -0.000001637 -0.000001273 17 6 -0.000000499 -0.000002835 -0.000001746 18 6 -0.000000010 -0.000001542 -0.000001039 19 6 0.000000027 0.000001072 0.000000804 20 6 -0.000000028 -0.000000914 -0.000000503 21 6 -0.000000833 -0.000001343 -0.000000748 22 6 -0.000000786 -0.000000722 -0.000000286 23 6 -0.000000115 0.000000505 0.000000289 24 6 0.000000741 0.000000943 0.000000415 25 6 0.000000731 0.000000240 0.000000023 26 6 0.000000591 0.000000368 0.000000130 27 6 0.000001379 0.000001510 0.000000604 28 6 0.000001633 0.000001913 0.000000889 29 6 0.000001291 0.000001205 0.000000490 30 6 0.000000614 0.000000020 -0.000000167 31 6 0.000000197 -0.000000331 -0.000000311 32 1 -0.000003189 0.000003142 0.000002834 33 1 -0.000002344 0.000000833 0.000001161 34 1 0.000000508 0.000000494 0.000000243 35 1 0.000000401 -0.000001996 -0.000001424 36 1 -0.000000783 -0.000003512 -0.000002098 37 1 -0.000001475 -0.000002230 -0.000001136 38 1 -0.000001433 -0.000001072 -0.000000359 39 1 0.000001354 0.000001824 0.000000894 40 1 0.000001339 0.000000642 0.000000080 41 1 0.000001581 0.000002095 0.000001004 42 1 0.000001555 0.000001542 0.000000659 43 1 0.000000271 -0.000000581 -0.000000451 44 1 -0.000001898 -0.000001016 -0.000000249 45 1 -0.000001789 -0.000000684 0.000000032 46 1 0.000002860 -0.000000340 -0.000000933 47 1 0.000002894 -0.000001915 -0.000001978 48 1 0.000002789 -0.000000830 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001451 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 0.000000037 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= -4.46D-11 DEPred=-9.18D-12 R= 4.85D+00 Trust test= 4.85D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.53742106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 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0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.906507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980036 6.701043 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101072 6 7 0 2.099162 10.864260 5.943956 7 7 0 2.720100 12.465438 4.470019 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815258 4.274198 11.918045 10 6 0 3.051923 11.679440 5.526751 11 6 0 1.474350 12.097756 4.227888 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443590 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295586 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745694 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089184 6.422538 10.051707 22 6 0 0.858099 5.860029 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254303 5.358987 8.967167 25 6 0 1.297607 5.920743 8.135308 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019780 11.711752 6.008366 33 1 0 0.825619 12.483195 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739454 7.102569 8.976082 37 1 0 -0.985678 6.857082 10.482780 38 1 0 0.698378 5.840213 11.965567 39 1 0 3.167636 4.944049 8.553196 40 1 0 1.457865 5.943450 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972226 11.058487 4.867401 45 1 0 -0.283420 10.075673 6.173364 46 1 0 -0.493026 6.482793 3.647102 47 1 0 -2.268687 6.487753 3.597697 48 1 0 -1.344300 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869595 5.494336 2.822014 0.000000 6 N 5.903552 5.169916 6.066633 3.049075 1.349048 7 N 7.600614 5.291523 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341737 9 N 9.345731 12.620655 13.038711 8.928113 10.060445 10 C 7.186176 5.817386 5.932480 3.982873 2.080086 11 C 6.561672 3.987712 5.025053 3.737054 1.345318 12 C 4.052624 3.007533 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744856 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866507 18 C 2.542094 6.307697 8.759633 4.032416 5.282370 19 C 8.185282 11.505860 12.148090 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974309 21 C 4.701271 8.664643 10.770023 6.003684 6.946037 22 C 6.075833 9.885869 11.548666 6.882474 7.847682 23 C 6.760517 10.151415 11.123770 6.684769 7.900954 24 C 6.290485 9.250090 9.833365 5.536757 7.061163 25 C 4.973157 7.935804 8.917150 4.407176 6.050390 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922779 2.347202 3.613452 4.795263 4.638889 31 C 5.590266 1.356291 4.072519 3.683151 3.632074 32 H 7.976574 6.891710 6.553104 4.702682 3.121996 33 H 6.739743 3.371356 4.819687 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602739 6.007184 6.785045 37 H 4.427606 8.672812 11.300084 6.506778 7.189639 38 H 6.778053 10.746993 12.588990 7.901557 8.687682 39 H 7.115988 9.694372 9.672139 5.731795 7.401235 40 H 4.910686 7.321579 7.925055 3.572347 5.577225 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988992 6.016776 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115154 2.312183 6.119313 3.364116 2.073144 45 H 3.468122 3.841211 6.736669 2.722464 2.044616 46 H 4.222895 4.648066 5.540263 2.598877 5.137940 47 H 3.519453 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811673 0.000000 11 C 2.203812 1.321254 5.611517 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157885 10.329807 6.703240 16 C 4.697469 6.389790 1.303871 8.880534 5.955006 17 C 5.975139 7.989158 2.304894 7.760506 7.295629 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127971 10.255597 6.472094 1.163149 8.968490 20 C 5.548391 7.778883 2.454813 5.389979 6.765636 21 C 6.433613 8.692753 3.724314 4.831485 7.614250 22 C 7.146327 9.399248 4.867688 3.508779 8.213948 23 C 7.079894 9.276828 5.075493 2.592392 8.043705 24 C 6.282667 8.422764 4.238721 3.510132 7.240220 25 C 5.466523 7.634845 2.858027 4.833092 6.560853 26 C 3.970472 4.236540 4.396730 11.259697 4.553490 27 C 4.302728 4.256870 5.161152 11.412798 4.605515 28 C 5.370628 4.787565 6.516202 12.722895 5.422538 29 C 6.071516 5.271219 7.188681 13.818818 6.119099 30 C 5.841226 5.250449 6.664542 13.701315 6.079288 31 C 4.860589 4.753969 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310798 9.501754 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146041 34 H 3.220336 4.959856 1.883494 8.088091 4.327520 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837859 8.880974 3.348658 7.721339 8.147741 37 H 6.795192 9.018854 4.065618 5.637398 8.007470 38 H 7.966370 10.206086 5.828412 3.488495 9.005226 39 H 6.557338 8.569942 4.881162 3.491465 7.385002 40 H 5.086978 7.131047 2.510439 5.649563 6.148326 41 H 4.084753 4.315102 4.907274 10.598839 4.391762 42 H 7.009716 5.978370 8.265161 14.817332 6.928555 43 H 6.645918 5.945722 7.426262 14.618494 6.865282 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520157 4.199225 2.741641 9.135515 3.756952 46 H 5.585001 6.840571 2.961149 9.583721 6.565431 47 H 6.613384 7.834645 3.474054 10.542410 7.680088 48 H 6.031486 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731509 4.782190 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890794 9.230501 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280676 6.320715 6.463664 6.130269 6.765420 22 C 9.149052 7.396773 7.524672 7.324616 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905021 24 C 8.275270 6.769647 6.534998 6.570472 6.833005 25 C 7.311269 5.579262 5.285952 5.210502 5.525363 26 C 3.187476 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699759 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425915 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818809 34 H 4.338191 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077957 5.685116 5.841080 4.953383 5.698569 37 H 8.522914 6.465591 6.754529 6.299392 7.053927 38 H 9.981515 8.251832 8.484836 8.258920 8.859734 39 H 8.529421 7.239260 6.882683 7.046284 7.166816 40 H 6.775855 5.112850 4.579438 4.582292 4.737594 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742787 7.899975 7.000946 8.754374 7.067413 33 H 5.678763 7.567940 7.152582 11.175949 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084667 4.956130 9.801097 6.064943 45 H 2.554751 3.868032 3.482113 8.045063 4.412428 46 H 2.756352 4.800022 4.171413 8.521412 5.053212 47 H 2.703750 4.533902 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631962 9.526696 9.276599 8.065699 6.996292 28 C 10.018278 10.911244 10.636136 9.404702 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325324 30 C 10.267711 11.364895 11.380584 10.295882 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826276 32 H 7.823553 8.251848 7.974964 7.226966 6.743137 33 H 9.005244 9.959591 10.014582 9.120710 8.074685 34 H 5.036431 5.925832 5.772512 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349739 42 H 11.861381 12.843073 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959057 44 H 7.010622 8.165480 8.485955 7.726763 6.498290 45 H 5.331479 6.429956 6.739188 6.040902 4.859250 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961407 8.093384 7.110750 5.799126 48 H 7.819728 8.912243 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214691 7.003696 7.075284 33 H 3.018909 3.481528 3.849930 3.845896 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588567 10.018197 9.197051 37 H 8.273245 9.076817 10.449926 11.100010 10.460136 38 H 9.978304 10.545614 11.931033 12.767678 12.311521 39 H 8.081003 8.106306 9.389807 10.529004 10.516395 40 H 5.844097 6.074369 7.418314 8.428365 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820580 7.100367 4.726616 3.485011 0.000000 36 H 7.826836 8.702824 8.494183 5.181380 5.218364 37 H 9.080456 8.285095 9.183338 5.565406 6.814439 38 H 10.967213 8.999718 10.797562 6.948130 8.936903 39 H 9.378632 7.280392 9.398014 4.963887 8.061436 40 H 7.076275 6.399097 7.495936 2.707385 5.603933 41 H 3.371094 5.068164 4.058601 3.174318 4.530464 42 H 3.392060 7.764003 4.608199 6.933762 6.070017 43 H 2.137565 7.881412 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261734 7.299520 6.146611 2.623855 3.063630 47 H 4.435729 8.523280 6.748379 3.873244 2.518946 48 H 3.082651 7.767274 5.619039 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737209 9.999343 7.254183 5.385843 42 H 11.086353 12.184551 13.838425 11.504246 9.449569 43 H 9.710699 11.110897 13.067713 11.483663 9.191340 44 H 5.971067 7.013163 8.966898 8.252872 6.073592 45 H 4.767251 5.424349 7.242421 6.626232 4.571472 46 H 5.816235 6.863621 8.427883 6.311730 3.970332 47 H 5.433842 7.013336 8.901912 7.516223 5.117624 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371178732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827269060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 1480. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 808. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003229 -0.000002056 2 9 -0.000000451 -0.000001527 -0.000000859 3 9 0.000002338 0.000003045 0.000001455 4 8 0.000000707 0.000000784 0.000000475 5 7 -0.000002119 0.000000704 0.000001036 6 7 -0.000002446 0.000001636 0.000001543 7 7 -0.000002906 0.000002414 0.000002274 8 7 0.000000460 -0.000000942 -0.000000801 9 7 0.000000035 0.000001639 0.000001179 10 6 -0.000002739 0.000002233 0.000002284 11 6 -0.000002554 0.000001193 0.000001415 12 6 -0.000001410 -0.000000256 0.000000094 13 6 0.000000082 -0.000000099 -0.000000112 14 6 0.000000836 -0.000001200 -0.000001117 15 6 0.000002420 -0.000001116 -0.000001341 16 6 0.000000392 -0.000001776 -0.000001205 17 6 -0.000000398 -0.000002782 -0.000001767 18 6 -0.000000067 -0.000001625 -0.000001032 19 6 -0.000000298 0.000001321 0.000000525 20 6 -0.000000060 -0.000000870 -0.000000648 21 6 -0.000000811 -0.000001414 -0.000000613 22 6 -0.000000730 -0.000000771 -0.000000299 23 6 0.000000090 0.000000371 0.000000374 24 6 0.000000744 0.000000935 0.000000621 25 6 0.000000798 0.000000280 0.000000002 26 6 0.000000574 0.000000319 0.000000044 27 6 0.000001247 0.000001507 0.000000738 28 6 0.000001648 0.000001921 0.000000844 29 6 0.000001275 0.000001190 0.000000478 30 6 0.000000545 0.000000031 -0.000000092 31 6 0.000000275 -0.000000418 -0.000000314 32 1 -0.000003119 0.000003157 0.000002876 33 1 -0.000002322 0.000000888 0.000001142 34 1 0.000000637 0.000000489 0.000000145 35 1 0.000000413 -0.000001997 -0.000001421 36 1 -0.000000824 -0.000003469 -0.000002123 37 1 -0.000001487 -0.000002281 -0.000001139 38 1 -0.000001462 -0.000001095 -0.000000411 39 1 0.000001332 0.000001883 0.000000883 40 1 0.000001352 0.000000665 0.000000104 41 1 0.000001590 0.000002098 0.000001002 42 1 0.000001568 0.000001552 0.000000633 43 1 0.000000271 -0.000000573 -0.000000442 44 1 -0.000001904 -0.000001036 -0.000000202 45 1 -0.000001804 -0.000000716 -0.000000073 46 1 0.000002888 -0.000000343 -0.000000925 47 1 0.000002907 -0.000001898 -0.000001964 48 1 0.000002788 -0.000000821 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003469 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000043 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= 3.37D-11 DEPred=-8.91D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.23674509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.091458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980035 6.701043 2 9 0 -2.023375 10.794031 2.825019 3 9 0 2.453622 9.489738 0.045718 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085635 11.151008 5.101073 6 7 0 2.099160 10.864258 5.943967 7 7 0 2.720122 12.465417 4.470020 8 7 0 -0.528353 7.361668 6.474603 9 7 0 3.815262 4.274207 11.918045 10 6 0 3.051931 11.679426 5.526761 11 6 0 1.474370 12.097743 4.227884 12 6 0 -0.145476 10.401981 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443592 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745702 11.214968 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089201 6.422505 10.051705 22 6 0 0.858084 5.859998 10.892430 23 6 0 2.036350 5.324097 10.351618 24 6 0 2.254322 5.359028 8.967172 25 6 0 1.297625 5.920781 8.135312 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382595 10.608158 0.125777 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019785 11.711734 6.008383 33 1 0 0.825647 12.483181 3.454271 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739458 7.102565 8.976080 37 1 0 -0.985709 6.857020 10.482776 38 1 0 0.698349 5.840155 11.965562 39 1 0 3.167670 4.944119 8.553202 40 1 0 1.457896 5.943514 7.062760 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530386 10.966636 -0.887200 43 1 0 -1.543318 11.551548 0.427776 44 1 0 -0.972220 11.058497 4.867396 45 1 0 -0.283422 10.075679 6.173361 46 1 0 -0.493033 6.482798 3.647100 47 1 0 -2.268695 6.487761 3.597703 48 1 0 -1.344312 7.409099 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869599 5.494344 2.822010 0.000000 6 N 5.903551 5.169919 6.066654 3.049077 1.349048 7 N 7.600621 5.291533 5.338552 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345732 12.620654 13.038711 8.928113 10.060436 10 C 7.186177 5.817394 5.932499 3.982867 2.080086 11 C 6.561682 3.987720 5.025050 3.737041 1.345318 12 C 4.052633 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744851 3.805211 5.650129 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245058 17 C 1.715362 6.297669 9.523104 4.945675 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282370 19 C 8.185282 11.505859 12.148089 7.894878 9.063116 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664656 10.770034 6.003697 6.946059 22 C 6.075833 9.885879 11.548676 6.882485 7.847699 23 C 6.760519 10.151416 11.123770 6.684769 7.900948 24 C 6.290487 9.250080 9.833352 5.536744 7.061132 25 C 4.973160 7.935793 8.917136 4.407161 6.050357 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976572 6.891717 6.553129 4.702677 3.121997 33 H 6.739759 3.371366 4.819672 4.225085 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785051 37 H 4.427605 8.672835 11.300106 6.506800 7.189683 38 H 6.778052 10.747009 12.589008 7.901573 8.687713 39 H 7.115991 9.694354 9.672115 5.731773 7.401185 40 H 4.910691 7.321558 7.925027 3.572314 5.577167 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115169 2.312180 6.119312 3.364116 2.073144 45 H 3.468127 3.841205 6.736672 2.722466 2.044615 46 H 4.222891 4.648063 5.540254 2.598878 5.137938 47 H 3.519444 4.381916 6.627876 3.930629 5.937805 48 H 4.645580 3.478846 4.927511 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058885 11.125122 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811649 0.000000 11 C 2.203812 1.321254 5.611511 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829587 3.157888 10.329811 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975135 7.989160 2.304894 7.760507 7.295626 18 C 5.184263 7.302428 1.376093 6.856753 6.486258 19 C 8.127956 10.255574 6.472094 1.163149 8.968466 20 C 5.548381 7.778872 2.454813 5.389979 6.765622 21 C 6.433631 8.692772 3.724317 4.831484 7.614265 22 C 7.146340 9.399260 4.867691 3.508778 8.213958 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282627 8.422713 4.238720 3.510132 7.240168 25 C 5.466481 7.634796 2.858024 4.833092 6.560801 26 C 3.970482 4.236543 4.396730 11.259697 4.553498 27 C 4.302744 4.256872 5.161150 11.412798 4.605527 28 C 5.370646 4.787573 6.516200 12.722895 5.422555 29 C 6.071533 5.271232 7.188680 13.818818 6.119118 30 C 5.841239 5.250463 6.664541 13.701314 6.079304 31 C 4.860598 4.753978 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310784 9.501723 1.081547 33 H 3.231305 2.149673 6.098001 12.163902 3.146042 34 H 3.220331 4.959842 1.883494 8.088090 4.327509 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837856 8.880978 3.348658 7.721342 8.147739 37 H 6.795232 9.018899 4.065624 5.637397 8.007511 38 H 7.966398 10.206116 5.828416 3.488495 9.005253 39 H 6.557276 8.569866 4.881158 3.491465 7.384924 40 H 5.086909 7.130970 2.510433 5.649562 6.148246 41 H 4.084769 4.315098 4.907273 10.598839 4.391771 42 H 7.009734 5.978386 8.265159 14.817332 6.928575 43 H 6.645929 5.945739 7.426261 14.618493 6.865298 44 H 3.260384 3.971236 4.055450 10.893035 4.124816 45 H 2.520154 4.199225 2.741641 9.135518 3.756951 46 H 5.585003 6.840562 2.961154 9.583727 6.565427 47 H 6.613384 7.834641 3.474055 10.542412 7.680086 48 H 6.031492 6.810634 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731518 4.782193 3.914760 4.692835 18 C 6.609502 4.329700 4.227931 3.662466 4.346791 19 C 10.259305 8.881903 8.854027 8.890795 9.230505 20 C 7.305624 5.296645 5.227194 4.916819 5.465516 21 C 8.280698 6.320738 6.463678 6.130273 6.765418 22 C 9.149068 7.396793 7.524683 7.324621 7.873632 23 C 9.148673 7.595588 7.557667 7.515908 7.905024 24 C 8.275231 6.769631 6.534987 6.570470 6.833013 25 C 7.311230 5.579243 5.285939 5.210500 5.525371 26 C 3.187475 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557402 2.528983 3.631940 3.689078 28 C 4.179705 4.690365 3.804121 4.784723 4.699754 29 C 4.498679 5.047432 4.346545 5.135823 5.140763 30 C 4.214220 4.366170 3.844328 4.425913 4.669252 31 C 3.565262 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519116 4.804051 5.818805 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077965 5.685124 5.841082 4.953382 5.698565 37 H 8.522960 6.465632 6.754553 6.299401 7.053923 38 H 9.981547 8.251861 8.484853 8.258926 8.859731 39 H 8.529360 7.239230 6.882663 7.046280 7.166826 40 H 6.775790 5.112811 4.579411 4.582286 4.737607 41 H 3.843120 3.799800 2.721869 3.875349 3.838894 42 H 5.323025 6.092463 5.430839 6.189787 6.112513 43 H 4.883194 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713691 32 H 6.742780 7.899967 7.000933 8.754343 7.067394 33 H 5.678766 7.567952 7.152585 11.175937 7.999192 34 H 2.422470 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826045 44 H 3.364409 5.084681 4.956139 9.801100 6.064950 45 H 2.554751 3.868040 3.482119 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533894 4.422267 9.434100 5.598107 48 H 3.435149 5.727507 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854222 6.653585 27 C 8.631975 9.526707 9.276599 8.065686 6.996278 28 C 10.018290 10.911255 10.636136 9.404689 8.362116 29 C 10.782686 11.776754 11.628586 10.451171 9.325311 30 C 10.267724 11.364906 11.380585 10.295871 9.077233 31 C 8.911596 10.035213 10.113273 9.079622 7.826264 32 H 7.823564 8.251853 7.974936 7.226905 6.743079 33 H 9.005269 9.959609 10.014573 9.120676 8.074651 34 H 5.036443 5.925842 5.772512 4.664961 3.476273 35 H 6.797585 8.063926 8.384218 7.524794 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959411 8.577511 7.315492 6.349724 42 H 11.861393 12.843084 12.665591 11.468472 10.366051 43 H 11.001887 12.151931 12.250624 11.211184 9.959045 44 H 7.010649 8.165502 8.485960 7.726750 6.498275 45 H 5.331506 6.429978 6.739192 6.040888 4.859232 46 H 6.417607 7.396499 7.258852 6.092125 4.864809 47 H 6.812386 7.961399 8.093386 7.110761 5.799138 48 H 7.819728 8.912244 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430780 6.214713 7.003719 7.075303 33 H 3.018902 3.481514 3.849918 3.845891 3.420914 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076840 10.449948 11.100033 10.460159 38 H 9.978321 10.545631 11.931051 12.767696 12.311539 39 H 8.080983 8.106283 9.389784 10.528983 10.516374 40 H 5.844071 6.074341 7.418287 8.428340 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788431 5.494091 5.260587 47 H 4.010216 4.749821 5.681559 6.005105 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954910 4.911314 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826838 8.702818 8.494197 5.181382 5.218363 37 H 9.080479 8.285133 9.183387 5.565426 6.814448 38 H 10.967230 8.999742 10.797595 6.948144 8.936909 39 H 9.378612 7.280304 9.397959 4.963867 8.061430 40 H 7.076252 6.399011 7.495877 2.707352 5.603926 41 H 3.371094 5.068178 4.058583 3.174318 4.530463 42 H 3.392060 7.764029 4.608195 6.933762 6.070016 43 H 2.137565 7.881430 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052566 46 H 4.261729 7.299517 6.146600 2.623859 3.063630 47 H 4.435727 8.523277 6.748377 3.873246 2.518947 48 H 3.082648 7.767280 5.619034 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963164 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737231 9.999360 7.254159 5.385813 42 H 11.086353 12.184574 13.838443 11.504224 9.449545 43 H 9.710700 11.110920 13.067730 11.483643 9.191319 44 H 5.971081 7.013208 8.966931 8.252846 6.073560 45 H 4.767259 5.424393 7.242454 6.626205 4.571435 46 H 5.816233 6.863618 8.427882 6.311745 3.970351 47 H 5.433834 7.013319 8.901899 7.516240 5.117647 48 H 6.732679 8.112855 9.909472 8.021030 5.636724 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524536 6.458487 6.095848 4.759807 4.397127 47 H 4.917694 6.928891 6.018018 4.917784 4.842364 48 H 3.562237 5.191763 4.590865 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371422283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827512735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000003227 -0.000002098 2 9 -0.000000482 -0.000001518 -0.000000927 3 9 0.000002302 0.000003063 0.000001456 4 8 0.000000647 0.000000899 0.000000294 5 7 -0.000002150 0.000000762 0.000000973 6 7 -0.000002250 0.000001273 0.000001535 7 7 -0.000002927 0.000002228 0.000002244 8 7 0.000000424 -0.000001030 -0.000000721 9 7 -0.000000069 0.000001734 0.000001083 10 6 -0.000002949 0.000002586 0.000002272 11 6 -0.000002301 0.000001390 0.000001490 12 6 -0.000001561 -0.000000474 0.000000163 13 6 0.000000286 -0.000000096 -0.000000096 14 6 0.000000806 -0.000001395 -0.000000985 15 6 0.000002488 -0.000001039 -0.000001280 16 6 0.000000357 -0.000001647 -0.000001246 17 6 -0.000000504 -0.000002838 -0.000001749 18 6 -0.000000006 -0.000001534 -0.000001060 19 6 0.000000154 0.000000994 0.000000916 20 6 -0.000000031 -0.000000914 -0.000000498 21 6 -0.000000865 -0.000001324 -0.000000763 22 6 -0.000000872 -0.000000679 -0.000000262 23 6 -0.000000117 0.000000506 0.000000289 24 6 0.000000744 0.000000951 0.000000316 25 6 0.000000711 0.000000252 -0.000000013 26 6 0.000000592 0.000000369 0.000000119 27 6 0.000001364 0.000001513 0.000000617 28 6 0.000001637 0.000001908 0.000000898 29 6 0.000001288 0.000001209 0.000000483 30 6 0.000000606 0.000000021 -0.000000161 31 6 0.000000209 -0.000000341 -0.000000298 32 1 -0.000003187 0.000003144 0.000002832 33 1 -0.000002359 0.000000846 0.000001139 34 1 0.000000506 0.000000497 0.000000238 35 1 0.000000399 -0.000001996 -0.000001425 36 1 -0.000000780 -0.000003512 -0.000002100 37 1 -0.000001465 -0.000002233 -0.000001142 38 1 -0.000001433 -0.000001072 -0.000000335 39 1 0.000001373 0.000001814 0.000000888 40 1 0.000001336 0.000000641 0.000000093 41 1 0.000001579 0.000002096 0.000001002 42 1 0.000001556 0.000001544 0.000000655 43 1 0.000000270 -0.000000579 -0.000000453 44 1 -0.000001896 -0.000001022 -0.000000247 45 1 -0.000001789 -0.000000683 0.000000022 46 1 0.000002860 -0.000000339 -0.000000933 47 1 0.000002892 -0.000001917 -0.000001979 48 1 0.000002789 -0.000000832 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000040 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -5.73D-11 DEPred=-1.09D-11 R= 5.25D+00 Trust test= 5.25D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.94622315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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=-1.023250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701042 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085629 11.151010 5.101072 6 7 0 2.099162 10.864260 5.943956 7 7 0 2.720101 12.465437 4.470019 8 7 0 -0.528353 7.361661 6.474601 9 7 0 3.815258 4.274200 11.918045 10 6 0 3.051924 11.679439 5.526751 11 6 0 1.474351 12.097755 4.227888 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373736 7.096056 3.443590 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295585 8.058543 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017580 4.745695 11.214968 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860028 10.892433 23 6 0 2.036347 5.324092 10.351617 24 6 0 2.254303 5.358989 8.967168 25 6 0 1.297607 5.920744 8.135308 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341937 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019781 11.711750 6.008366 33 1 0 0.825620 12.483194 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739455 7.102567 8.976081 37 1 0 -0.985679 6.857080 10.482780 38 1 0 0.698377 5.840211 11.965567 39 1 0 3.167638 4.944052 8.553196 40 1 0 1.457866 5.943452 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972225 11.058488 4.867401 45 1 0 -0.283420 10.075673 6.173364 46 1 0 -0.493026 6.482793 3.647101 47 1 0 -2.268688 6.487754 3.597697 48 1 0 -1.344301 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410558 3.869595 5.494336 2.822014 0.000000 6 N 5.903553 5.169916 6.066633 3.049075 1.349048 7 N 7.600615 5.291523 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341737 9 N 9.345730 12.620655 13.038711 8.928113 10.060444 10 C 7.186177 5.817387 5.932480 3.982873 2.080086 11 C 6.561673 3.987712 5.025053 3.737054 1.345318 12 C 4.052625 3.007533 5.792422 2.422961 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744855 3.805213 5.650134 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866507 18 C 2.542094 6.307698 8.759633 4.032416 5.282370 19 C 8.185281 11.505859 12.148090 7.894878 9.063124 20 C 3.980492 7.581794 9.431819 4.690864 5.974309 21 C 4.701271 8.664644 10.770023 6.003685 6.946037 22 C 6.075833 9.885869 11.548666 6.882475 7.847682 23 C 6.760517 10.151415 11.123770 6.684769 7.900954 24 C 6.290485 9.250090 9.833365 5.536756 7.061161 25 C 4.973157 7.935803 8.917149 4.407176 6.050388 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423285 3.627202 2.350919 2.645232 3.575217 28 C 7.601751 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922779 2.347202 3.613452 4.795263 4.638889 31 C 5.590266 1.356291 4.072519 3.683151 3.632074 32 H 7.976575 6.891710 6.553104 4.702682 3.121996 33 H 6.739745 3.371356 4.819687 4.225099 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216574 35 H 2.857147 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602739 6.007184 6.785046 37 H 4.427606 8.672812 11.300085 6.506779 7.189640 38 H 6.778053 10.746993 12.588991 7.901557 8.687683 39 H 7.115988 9.694371 9.672138 5.731794 7.401233 40 H 4.910687 7.321578 7.925054 3.572345 5.577222 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988992 6.016776 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115155 2.312183 6.119313 3.364116 2.073144 45 H 3.468123 3.841211 6.736669 2.722464 2.044616 46 H 4.222894 4.648066 5.540263 2.598877 5.137940 47 H 3.519452 4.381916 6.627881 3.930628 5.937805 48 H 4.645584 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058897 11.125144 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811671 0.000000 11 C 2.203812 1.321254 5.611517 11.217236 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157886 10.329807 6.703240 16 C 4.697469 6.389791 1.303871 8.880534 5.955006 17 C 5.975140 7.989159 2.304894 7.760506 7.295630 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127969 10.255595 6.472094 1.163149 8.968489 20 C 5.548390 7.778882 2.454813 5.389979 6.765636 21 C 6.433614 8.692754 3.724314 4.831485 7.614251 22 C 7.146327 9.399249 4.867688 3.508779 8.213949 23 C 7.079893 9.276827 5.075493 2.592391 8.043704 24 C 6.282665 8.422761 4.238721 3.510132 7.240218 25 C 5.466521 7.634843 2.858027 4.833092 6.560850 26 C 3.970472 4.236541 4.396730 11.259697 4.553490 27 C 4.302728 4.256870 5.161152 11.412798 4.605515 28 C 5.370628 4.787565 6.516202 12.722895 5.422538 29 C 6.071516 5.271219 7.188681 13.818818 6.119099 30 C 5.841226 5.250449 6.664542 13.701314 6.079288 31 C 4.860589 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501753 1.081547 33 H 3.231305 2.149673 6.098005 12.163914 3.146041 34 H 3.220335 4.959856 1.883494 8.088090 4.327520 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837860 8.880975 3.348658 7.721339 8.147742 37 H 6.795193 9.018856 4.065618 5.637398 8.007472 38 H 7.966371 10.206087 5.828412 3.488495 9.005227 39 H 6.557334 8.569939 4.881161 3.491464 7.384998 40 H 5.086975 7.131044 2.510439 5.649563 6.148322 41 H 4.084753 4.315102 4.907274 10.598839 4.391762 42 H 7.009716 5.978371 8.265161 14.817332 6.928555 43 H 6.645918 5.945723 7.426262 14.618493 6.865282 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520157 4.199225 2.741641 9.135514 3.756952 46 H 5.585001 6.840571 2.961150 9.583721 6.565431 47 H 6.613384 7.834645 3.474055 10.542410 7.680088 48 H 6.031486 6.810634 4.159027 11.274091 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505942 1.501793 2.481197 17 C 7.158656 4.731510 4.782191 3.914760 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259319 8.881902 8.854027 8.890794 9.230501 20 C 7.305629 5.296641 5.227192 4.916818 5.465515 21 C 8.280677 6.320715 6.463664 6.130269 6.765420 22 C 9.149052 7.396774 7.524672 7.324617 7.873633 23 C 9.148684 7.595586 7.557666 7.515907 7.905021 24 C 8.275268 6.769646 6.534997 6.570472 6.833006 25 C 7.311267 5.579261 5.285952 5.210502 5.525363 26 C 3.187476 2.502561 1.520227 2.534745 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699759 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425915 4.669256 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818809 34 H 4.338191 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747355 2.170376 1.093202 2.158649 36 H 8.077958 5.685117 5.841080 4.953383 5.698569 37 H 8.522915 6.465593 6.754530 6.299392 7.053927 38 H 9.981516 8.251832 8.484836 8.258920 8.859734 39 H 8.529418 7.239258 6.882682 7.046284 7.166817 40 H 6.775852 5.112848 4.579437 4.582291 4.737595 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517351 7.879108 11.761413 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742787 7.899975 7.000946 8.754372 7.067412 33 H 5.678764 7.567941 7.152582 11.175947 7.999193 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364402 5.084668 4.956130 9.801096 6.064943 45 H 2.554751 3.868033 3.482113 8.045062 4.412428 46 H 2.756352 4.800021 4.171413 8.521412 5.053212 47 H 2.703750 4.533901 4.422270 9.434098 5.598108 48 H 3.435149 5.727510 5.398276 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854232 6.653597 27 C 8.631963 9.526696 9.276599 8.065698 6.996291 28 C 10.018278 10.911245 10.636136 9.404701 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325323 30 C 10.267712 11.364896 11.380584 10.295881 9.077245 31 C 8.911583 10.035203 10.113273 9.079632 7.826275 32 H 7.823553 8.251848 7.974962 7.226963 6.743134 33 H 9.005245 9.959591 10.014581 9.120709 8.074683 34 H 5.036432 5.925833 5.772512 4.664972 3.476286 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315504 6.349738 42 H 11.861381 12.843074 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959056 44 H 7.010622 8.165480 8.485955 7.726762 6.498289 45 H 5.331480 6.429956 6.739187 6.040901 4.859249 46 H 6.417608 7.396499 7.258847 6.092115 4.864798 47 H 6.812395 7.961407 8.093385 7.110751 5.799127 48 H 7.819728 8.912243 8.891408 7.766870 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430765 6.214691 7.003696 7.075284 33 H 3.018909 3.481528 3.849930 3.845896 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291979 9.588567 10.018197 9.197052 37 H 8.273246 9.076818 10.449927 11.100011 10.460136 38 H 9.978305 10.545615 11.931033 12.767678 12.311522 39 H 8.081002 8.106305 9.389806 10.529004 10.516394 40 H 5.844096 6.074368 7.418313 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494098 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954920 4.911326 0.000000 35 H 2.820580 7.100367 4.726617 3.485011 0.000000 36 H 7.826836 8.702825 8.494184 5.181380 5.218364 37 H 9.080456 8.285097 9.183339 5.565407 6.814439 38 H 10.967214 8.999719 10.797563 6.948131 8.936903 39 H 9.378631 7.280388 9.398012 4.963886 8.061435 40 H 7.076274 6.399094 7.495933 2.707383 5.603933 41 H 3.371094 5.068164 4.058600 3.174318 4.530464 42 H 3.392060 7.764003 4.608199 6.933762 6.070017 43 H 2.137565 7.881412 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261733 7.299520 6.146611 2.623855 3.063630 47 H 4.435729 8.523280 6.748379 3.873244 2.518946 48 H 3.082651 7.767274 5.619039 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737210 9.999344 7.254183 5.385842 42 H 11.086353 12.184552 13.838425 11.504245 9.449568 43 H 9.710699 11.110897 13.067713 11.483662 9.191340 44 H 5.971069 7.013165 8.966899 8.252870 6.073591 45 H 4.767252 5.424350 7.242422 6.626230 4.571470 46 H 5.816235 6.863621 8.427884 6.311731 3.970334 47 H 5.433842 7.013336 8.901912 7.516224 5.117625 48 H 6.732683 8.112856 9.909472 8.021021 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371235532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827325865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2034 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1356 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003222 -0.000002045 2 9 -0.000000445 -0.000001525 -0.000000865 3 9 0.000002353 0.000003042 0.000001445 4 8 0.000000693 0.000000778 0.000000490 5 7 -0.000002003 0.000000660 0.000001106 6 7 -0.000002574 0.000001707 0.000001440 7 7 -0.000002798 0.000002490 0.000002241 8 7 0.000000435 -0.000000948 -0.000000756 9 7 -0.000000022 0.000001672 0.000001128 10 6 -0.000002732 0.000002156 0.000002349 11 6 -0.000002730 0.000001103 0.000001453 12 6 -0.000001352 -0.000000189 0.000000099 13 6 0.000000078 -0.000000090 -0.000000129 14 6 0.000000838 -0.000001190 -0.000001150 15 6 0.000002419 -0.000001117 -0.000001346 16 6 0.000000446 -0.000001801 -0.000001187 17 6 -0.000000371 -0.000002790 -0.000001750 18 6 -0.000000043 -0.000001619 -0.000001085 19 6 -0.000000015 0.000001156 0.000000775 20 6 -0.000000069 -0.000000870 -0.000000642 21 6 -0.000000827 -0.000001399 -0.000000684 22 6 -0.000000890 -0.000000696 -0.000000243 23 6 -0.000000007 0.000000426 0.000000283 24 6 0.000000757 0.000000949 0.000000443 25 6 0.000000727 0.000000317 -0.000000005 26 6 0.000000580 0.000000310 0.000000030 27 6 0.000001216 0.000001512 0.000000765 28 6 0.000001647 0.000001913 0.000000858 29 6 0.000001276 0.000001196 0.000000465 30 6 0.000000526 0.000000034 -0.000000076 31 6 0.000000291 -0.000000442 -0.000000300 32 1 -0.000003098 0.000003167 0.000002875 33 1 -0.000002314 0.000000908 0.000001127 34 1 0.000000643 0.000000492 0.000000129 35 1 0.000000410 -0.000001999 -0.000001419 36 1 -0.000000826 -0.000003466 -0.000002130 37 1 -0.000001469 -0.000002290 -0.000001132 38 1 -0.000001442 -0.000001107 -0.000000370 39 1 0.000001371 0.000001860 0.000000894 40 1 0.000001361 0.000000656 0.000000124 41 1 0.000001590 0.000002100 0.000000996 42 1 0.000001570 0.000001554 0.000000626 43 1 0.000000270 -0.000000571 -0.000000446 44 1 -0.000001901 -0.000001050 -0.000000195 45 1 -0.000001809 -0.000000716 -0.000000092 46 1 0.000002889 -0.000000342 -0.000000923 47 1 0.000002904 -0.000001900 -0.000001962 48 1 0.000002788 -0.000000821 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001453 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 0.000000043 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= 7.91D-11 DEPred=-1.02D-11 R=-7.73D+00 Trust test=-7.73D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.15170993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 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0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-1.049318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023375 10.794031 2.825019 3 9 0 2.453621 9.489738 0.045717 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085635 11.151007 5.101074 6 7 0 2.099160 10.864256 5.943968 7 7 0 2.720123 12.465415 4.470023 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815263 4.274210 11.918046 10 6 0 3.051932 11.679423 5.526764 11 6 0 1.474372 12.097742 4.227885 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443592 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201464 7.295582 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017585 4.745705 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089201 6.422506 10.051704 22 6 0 0.858084 5.859999 10.892430 23 6 0 2.036351 5.324099 10.351618 24 6 0 2.254323 5.359030 8.967172 25 6 0 1.297625 5.920782 8.135312 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382595 10.608158 0.125777 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019785 11.711730 6.008386 33 1 0 0.825650 12.483181 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739458 7.102563 8.976079 37 1 0 -0.985709 6.857020 10.482776 38 1 0 0.698349 5.840156 11.965562 39 1 0 3.167671 4.944120 8.553202 40 1 0 1.457897 5.943515 7.062760 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530385 10.966636 -0.887200 43 1 0 -1.543319 11.551548 0.427777 44 1 0 -0.972219 11.058497 4.867396 45 1 0 -0.283423 10.075679 6.173361 46 1 0 -0.493034 6.482799 3.647099 47 1 0 -2.268696 6.487761 3.597702 48 1 0 -1.344313 7.409100 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241268 4.794021 0.000000 5 N 5.410564 3.869600 5.494345 2.822010 0.000000 6 N 5.903551 5.169920 6.066655 3.049077 1.349048 7 N 7.600621 5.291534 5.338553 4.400517 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341731 9 N 9.345732 12.620654 13.038711 8.928113 10.060433 10 C 7.186176 5.817395 5.932500 3.982866 2.080086 11 C 6.561683 3.987722 5.025051 3.737041 1.345318 12 C 4.052633 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805211 5.650129 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297669 9.523104 4.945675 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185283 11.505859 12.148089 7.894878 9.063114 20 C 3.980493 7.581795 9.431818 4.690864 5.974305 21 C 4.701270 8.664655 10.770034 6.003697 6.946057 22 C 6.075833 9.885879 11.548676 6.882485 7.847697 23 C 6.760519 10.151415 11.123770 6.684769 7.900945 24 C 6.290487 9.250080 9.833352 5.536744 7.061129 25 C 4.973160 7.935793 8.917136 4.407161 6.050355 26 C 5.253352 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632081 32 H 7.976571 6.891718 6.553132 4.702676 3.121997 33 H 6.739761 3.371369 4.819672 4.225084 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216568 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785050 37 H 4.427605 8.672834 11.300106 6.506800 7.189681 38 H 6.778052 10.747008 12.589008 7.901573 8.687711 39 H 7.115991 9.694354 9.672115 5.731773 7.401183 40 H 4.910691 7.321558 7.925027 3.572314 5.577165 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016786 43 H 7.363401 2.559503 4.513597 5.765325 5.376945 44 H 4.115171 2.312180 6.119311 3.364116 2.073144 45 H 3.468128 3.841205 6.736672 2.722467 2.044615 46 H 4.222891 4.648063 5.540254 2.598878 5.137938 47 H 3.519443 4.381916 6.627876 3.930629 5.937805 48 H 4.645579 3.478846 4.927511 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373317 0.000000 9 N 9.058881 11.125117 7.617774 0.000000 10 C 1.321488 1.358154 5.688572 9.811643 0.000000 11 C 2.203812 1.321254 5.611509 11.217218 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687488 15 C 5.701950 6.829587 3.157888 10.329812 6.703239 16 C 4.697463 6.389787 1.303871 8.880535 5.955000 17 C 5.975134 7.989160 2.304894 7.760507 7.295624 18 C 5.184260 7.302427 1.376093 6.856754 6.486256 19 C 8.127953 10.255569 6.472095 1.163149 8.968461 20 C 5.548378 7.778869 2.454813 5.389980 6.765619 21 C 6.433627 8.692768 3.724317 4.831485 7.614262 22 C 7.146336 9.399256 4.867691 3.508779 8.213953 23 C 7.079877 9.276804 5.075494 2.592391 8.043679 24 C 6.282623 8.422709 4.238720 3.510132 7.240163 25 C 5.466478 7.634793 2.858024 4.833092 6.560797 26 C 3.970483 4.236545 4.396729 11.259697 4.553499 27 C 4.302745 4.256873 5.161150 11.412798 4.605528 28 C 5.370648 4.787574 6.516200 12.722895 5.422557 29 C 6.071535 5.271235 7.188679 13.818818 6.119120 30 C 5.841240 5.250466 6.664541 13.701314 6.079306 31 C 4.860599 4.753980 5.332190 12.487253 5.347598 32 H 2.100277 2.150284 6.310781 9.501716 1.081547 33 H 3.231305 2.149673 6.098000 12.163899 3.146042 34 H 3.220330 4.959840 1.883494 8.088090 4.327507 35 H 5.083677 6.091980 3.317924 10.926097 6.120786 36 H 6.837855 8.880977 3.348658 7.721342 8.147738 37 H 6.795229 9.018896 4.065624 5.637397 8.007507 38 H 7.966394 10.206112 5.828416 3.488495 9.005249 39 H 6.557273 8.569861 4.881158 3.491465 7.384919 40 H 5.086906 7.130967 2.510434 5.649563 6.148242 41 H 4.084770 4.315098 4.907272 10.598839 4.391772 42 H 7.009736 5.978388 8.265159 14.817332 6.928578 43 H 6.645930 5.945742 7.426261 14.618493 6.865300 44 H 3.260384 3.971236 4.055450 10.893035 4.124816 45 H 2.520154 4.199225 2.741641 9.135518 3.756951 46 H 5.585002 6.840562 2.961154 9.583728 6.565427 47 H 6.613383 7.834641 3.474055 10.542414 7.680085 48 H 6.031492 6.810634 4.159030 11.274097 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731518 4.782193 3.914760 4.692835 18 C 6.609501 4.329700 4.227931 3.662466 4.346791 19 C 10.259302 8.881902 8.854027 8.890795 9.230506 20 C 7.305622 5.296644 5.227194 4.916819 5.465516 21 C 8.280696 6.320738 6.463677 6.130273 6.765418 22 C 9.149065 7.396792 7.524683 7.324621 7.873633 23 C 9.148670 7.595587 7.557667 7.515908 7.905025 24 C 8.275228 6.769630 6.534987 6.570470 6.833014 25 C 7.311227 5.579242 5.285939 5.210500 5.525371 26 C 3.187476 2.502562 1.520227 2.534743 3.002294 27 C 3.547432 3.557402 2.528983 3.631940 3.689078 28 C 4.179706 4.690365 3.804121 4.784723 4.699754 29 C 4.498681 5.047432 4.346545 5.135823 5.140763 30 C 4.214222 4.366170 3.844328 4.425913 4.669252 31 C 3.565264 3.092214 2.557168 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548027 33 H 1.080685 2.849640 3.519116 4.804052 5.818805 34 H 4.338178 2.656877 1.921419 2.480038 3.058315 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077965 5.685125 5.841082 4.953382 5.698565 37 H 8.522958 6.465632 6.754553 6.299401 7.053923 38 H 9.981544 8.251860 8.484853 8.258926 8.859731 39 H 8.529357 7.239229 6.882663 7.046280 7.166827 40 H 6.775787 5.112811 4.579411 4.582286 4.737608 41 H 3.843120 3.799800 2.721869 3.875349 3.838894 42 H 5.323026 6.092463 5.430839 6.189787 6.112513 43 H 4.883197 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713691 32 H 6.742778 7.899965 7.000930 8.754337 7.067390 33 H 5.678767 7.567952 7.152585 11.175934 7.999191 34 H 2.422470 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364410 5.084682 4.956140 9.801100 6.064950 45 H 2.554751 3.868040 3.482119 8.045066 4.412433 46 H 2.756353 4.800019 4.171415 8.521419 5.053216 47 H 2.703748 4.533894 4.422267 9.434101 5.598107 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854221 6.653585 27 C 8.631974 9.526706 9.276599 8.065686 6.996278 28 C 10.018290 10.911255 10.636136 9.404689 8.362115 29 C 10.782686 11.776753 11.628586 10.451171 9.325311 30 C 10.267724 11.364906 11.380585 10.295870 9.077233 31 C 8.911595 10.035213 10.113273 9.079621 7.826264 32 H 7.823559 8.251848 7.974930 7.226899 6.743074 33 H 9.005267 9.959607 10.014570 9.120674 8.074649 34 H 5.036443 5.925842 5.772512 4.664961 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577511 7.315492 6.349724 42 H 11.861393 12.843084 12.665591 11.468472 10.366051 43 H 11.001887 12.151931 12.250624 11.211183 9.959045 44 H 7.010649 8.165502 8.485960 7.726750 6.498275 45 H 5.331505 6.429977 6.739192 6.040887 4.859232 46 H 6.417607 7.396500 7.258853 6.092126 4.864810 47 H 6.812386 7.961400 8.093387 7.110762 5.799139 48 H 7.819728 8.912245 8.891413 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522116 5.430782 6.214715 7.003722 7.075305 33 H 3.018902 3.481514 3.849918 3.845893 3.420916 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076839 10.449948 11.100033 10.460159 38 H 9.978321 10.545631 11.931050 12.767696 12.311539 39 H 8.080982 8.106283 9.389784 10.528983 10.516374 40 H 5.844071 6.074341 7.418287 8.428340 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384063 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466090 5.684564 6.107404 5.411574 46 H 3.330379 3.686408 4.788431 5.494090 5.260587 47 H 4.010216 4.749821 5.681558 6.005105 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973352 4.161867 0.000000 34 H 4.429092 4.954908 4.911313 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826838 8.702816 8.494198 5.181382 5.218363 37 H 9.080479 8.285128 9.183385 5.565426 6.814448 38 H 10.967230 8.999737 10.797593 6.948144 8.936908 39 H 9.378612 7.280297 9.397956 4.963867 8.061430 40 H 7.076252 6.399007 7.495876 2.707352 5.603926 41 H 3.371094 5.068179 4.058582 3.174318 4.530463 42 H 3.392060 7.764032 4.608196 6.933762 6.070016 43 H 2.137565 7.881433 3.954697 6.553470 4.571054 44 H 2.792002 5.162236 2.694248 3.639105 2.571645 45 H 4.094196 4.606678 3.797308 2.549808 3.052565 46 H 4.261729 7.299516 6.146600 2.623860 3.063630 47 H 4.435727 8.523277 6.748378 3.873246 2.518947 48 H 3.082648 7.767280 5.619034 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737231 9.999360 7.254159 5.385813 42 H 11.086353 12.184574 13.838443 11.504224 9.449545 43 H 9.710700 11.110920 13.067730 11.483643 9.191319 44 H 5.971083 7.013208 8.966930 8.252846 6.073560 45 H 4.767259 5.424392 7.242453 6.626205 4.571434 46 H 5.816233 6.863618 8.427883 6.311746 3.970352 47 H 5.433833 7.013320 8.901900 7.516242 5.117648 48 H 6.732678 8.112855 9.909472 8.021032 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917694 6.928891 6.018018 4.917785 4.842363 48 H 3.562237 5.191762 4.590865 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371523280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827613754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2771 366. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000003222 -0.000002108 2 9 -0.000000485 -0.000001517 -0.000000926 3 9 0.000002299 0.000003063 0.000001459 4 8 0.000000651 0.000000904 0.000000291 5 7 -0.000002141 0.000000826 0.000000952 6 7 -0.000002212 0.000001227 0.000001570 7 7 -0.000003002 0.000002228 0.000002229 8 7 0.000000404 -0.000001028 -0.000000722 9 7 -0.000000049 0.000001721 0.000001101 10 6 -0.000002950 0.000002586 0.000002281 11 6 -0.000002263 0.000001397 0.000001447 12 6 -0.000001588 -0.000000493 0.000000166 13 6 0.000000277 -0.000000109 -0.000000097 14 6 0.000000804 -0.000001397 -0.000000973 15 6 0.000002488 -0.000001038 -0.000001278 16 6 0.000000355 -0.000001636 -0.000001273 17 6 -0.000000487 -0.000002844 -0.000001745 18 6 0.000000004 -0.000001541 -0.000001030 19 6 0.000000066 0.000001048 0.000000839 20 6 -0.000000028 -0.000000915 -0.000000501 21 6 -0.000000837 -0.000001335 -0.000000775 22 6 -0.000000825 -0.000000702 -0.000000274 23 6 -0.000000119 0.000000507 0.000000283 24 6 0.000000742 0.000000947 0.000000371 25 6 0.000000705 0.000000250 0.000000024 26 6 0.000000599 0.000000371 0.000000129 27 6 0.000001375 0.000001512 0.000000607 28 6 0.000001629 0.000001913 0.000000894 29 6 0.000001293 0.000001205 0.000000487 30 6 0.000000609 0.000000020 -0.000000163 31 6 0.000000201 -0.000000329 -0.000000311 32 1 -0.000003190 0.000003144 0.000002832 33 1 -0.000002340 0.000000833 0.000001164 34 1 0.000000507 0.000000494 0.000000242 35 1 0.000000401 -0.000001998 -0.000001424 36 1 -0.000000785 -0.000003513 -0.000002098 37 1 -0.000001471 -0.000002231 -0.000001135 38 1 -0.000001430 -0.000001072 -0.000000348 39 1 0.000001362 0.000001818 0.000000894 40 1 0.000001341 0.000000640 0.000000085 41 1 0.000001581 0.000002095 0.000001003 42 1 0.000001555 0.000001543 0.000000659 43 1 0.000000271 -0.000000581 -0.000000452 44 1 -0.000001898 -0.000001020 -0.000000246 45 1 -0.000001790 -0.000000684 0.000000033 46 1 0.000002860 -0.000000339 -0.000000933 47 1 0.000002894 -0.000001914 -0.000001978 48 1 0.000002789 -0.000000832 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 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= -7.14D-11 DEPred=-1.05D-11 R= 6.80D+00 Trust test= 6.80D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.05969860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.067765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701042 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085629 11.151010 5.101071 6 7 0 2.099163 10.864259 5.943955 7 7 0 2.720101 12.465437 4.470019 8 7 0 -0.528353 7.361661 6.474601 9 7 0 3.815258 4.274199 11.918046 10 6 0 3.051924 11.679439 5.526751 11 6 0 1.474350 12.097755 4.227888 12 6 0 -0.145477 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318528 4.368460 15 6 0 -1.373736 7.096056 3.443590 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295584 8.058543 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017580 4.745695 11.214968 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860028 10.892433 23 6 0 2.036347 5.324092 10.351618 24 6 0 2.254303 5.358989 8.967168 25 6 0 1.297607 5.920744 8.135308 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341937 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760670 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143536 32 1 0 4.019781 11.711751 6.008365 33 1 0 0.825619 12.483195 3.454284 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739455 7.102566 8.976081 37 1 0 -0.985679 6.857080 10.482780 38 1 0 0.698377 5.840212 11.965567 39 1 0 3.167637 4.944052 8.553197 40 1 0 1.457866 5.943452 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972225 11.058488 4.867402 45 1 0 -0.283419 10.075673 6.173364 46 1 0 -0.493026 6.482793 3.647101 47 1 0 -2.268688 6.487754 3.597697 48 1 0 -1.344301 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869595 5.494336 2.822014 0.000000 6 N 5.903554 5.169915 6.066633 3.049075 1.349048 7 N 7.600615 5.291523 5.338546 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341737 9 N 9.345731 12.620655 13.038712 8.928113 10.060444 10 C 7.186177 5.817386 5.932480 3.982873 2.080086 11 C 6.561673 3.987712 5.025053 3.737054 1.345318 12 C 4.052625 3.007533 5.792422 2.422961 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744855 3.805213 5.650134 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866508 18 C 2.542094 6.307698 8.759633 4.032416 5.282370 19 C 8.185282 11.505859 12.148090 7.894878 9.063124 20 C 3.980492 7.581794 9.431819 4.690864 5.974309 21 C 4.701271 8.664643 10.770023 6.003685 6.946037 22 C 6.075833 9.885869 11.548666 6.882475 7.847683 23 C 6.760517 10.151415 11.123771 6.684769 7.900954 24 C 6.290485 9.250090 9.833365 5.536756 7.061162 25 C 4.973157 7.935804 8.917150 4.407176 6.050389 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423285 3.627202 2.350919 2.645232 3.575217 28 C 7.601751 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922779 2.347202 3.613452 4.795263 4.638889 31 C 5.590266 1.356291 4.072519 3.683151 3.632074 32 H 7.976576 6.891710 6.553104 4.702682 3.121996 33 H 6.739745 3.371355 4.819688 4.225100 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216574 35 H 2.857147 2.263694 6.242584 3.360546 4.109056 36 H 2.451843 7.209385 10.602739 6.007184 6.785047 37 H 4.427606 8.672812 11.300085 6.506779 7.189640 38 H 6.778053 10.746993 12.588991 7.901558 8.687683 39 H 7.115988 9.694372 9.672139 5.731795 7.401233 40 H 4.910687 7.321578 7.925054 3.572346 5.577223 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988992 6.016776 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115156 2.312183 6.119313 3.364116 2.073144 45 H 3.468123 3.841211 6.736669 2.722464 2.044616 46 H 4.222894 4.648066 5.540263 2.598877 5.137940 47 H 3.519452 4.381916 6.627881 3.930628 5.937805 48 H 4.645584 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058898 11.125145 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811672 0.000000 11 C 2.203812 1.321254 5.611517 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829591 3.157886 10.329807 6.703240 16 C 4.697469 6.389791 1.303871 8.880534 5.955007 17 C 5.975140 7.989160 2.304894 7.760506 7.295631 18 C 5.184270 7.302434 1.376093 6.856753 6.486268 19 C 8.127970 10.255596 6.472094 1.163149 8.968489 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433614 8.692754 3.724314 4.831485 7.614251 22 C 7.146328 9.399249 4.867688 3.508779 8.213949 23 C 7.079893 9.276828 5.075493 2.592392 8.043704 24 C 6.282665 8.422762 4.238721 3.510132 7.240218 25 C 5.466522 7.634844 2.858027 4.833092 6.560851 26 C 3.970471 4.236541 4.396730 11.259697 4.553490 27 C 4.302728 4.256870 5.161152 11.412799 4.605515 28 C 5.370627 4.787565 6.516202 12.722896 5.422538 29 C 6.071516 5.271219 7.188681 13.818818 6.119099 30 C 5.841225 5.250449 6.664542 13.701314 6.079288 31 C 4.860589 4.753968 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310798 9.501754 1.081547 33 H 3.231305 2.149673 6.098005 12.163914 3.146041 34 H 3.220335 4.959856 1.883494 8.088091 4.327520 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837861 8.880976 3.348658 7.721339 8.147743 37 H 6.795194 9.018856 4.065618 5.637398 8.007472 38 H 7.966371 10.206088 5.828412 3.488495 9.005227 39 H 6.557335 8.569940 4.881162 3.491465 7.384999 40 H 5.086975 7.131045 2.510439 5.649563 6.148323 41 H 4.084752 4.315103 4.907274 10.598839 4.391762 42 H 7.009716 5.978371 8.265161 14.817332 6.928555 43 H 6.645917 5.945722 7.426262 14.618494 6.865282 44 H 3.260386 3.971233 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.585001 6.840571 2.961150 9.583722 6.565431 47 H 6.613384 7.834645 3.474055 10.542411 7.680088 48 H 6.031486 6.810634 4.159027 11.274091 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505942 1.501793 2.481197 17 C 7.158657 4.731510 4.782191 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259319 8.881902 8.854027 8.890794 9.230501 20 C 7.305630 5.296641 5.227192 4.916818 5.465515 21 C 8.280677 6.320715 6.463664 6.130269 6.765420 22 C 9.149052 7.396773 7.524672 7.324617 7.873633 23 C 9.148684 7.595586 7.557666 7.515907 7.905021 24 C 8.275268 6.769646 6.534998 6.570472 6.833006 25 C 7.311268 5.579261 5.285952 5.210502 5.525364 26 C 3.187476 2.502561 1.520227 2.534745 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699759 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425915 4.669256 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818810 34 H 4.338191 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077958 5.685117 5.841080 4.953383 5.698569 37 H 8.522915 6.465592 6.754530 6.299392 7.053927 38 H 9.981516 8.251832 8.484836 8.258920 8.859734 39 H 8.529419 7.239258 6.882682 7.046284 7.166817 40 H 6.775853 5.112848 4.579437 4.582292 4.737595 41 H 3.843129 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517351 7.879109 11.761414 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742788 7.899976 7.000947 8.754373 7.067413 33 H 5.678764 7.567941 7.152582 11.175948 7.999194 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364402 5.084668 4.956130 9.801096 6.064943 45 H 2.554752 3.868033 3.482114 8.045062 4.412427 46 H 2.756352 4.800021 4.171413 8.521413 5.053212 47 H 2.703750 4.533901 4.422270 9.434099 5.598108 48 H 3.435149 5.727510 5.398276 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653597 27 C 8.631963 9.526696 9.276599 8.065699 6.996292 28 C 10.018278 10.911245 10.636136 9.404701 8.362129 29 C 10.782674 11.776743 11.628587 10.451183 9.325324 30 C 10.267712 11.364896 11.380584 10.295881 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826275 32 H 7.823554 8.251849 7.974963 7.226964 6.743135 33 H 9.005245 9.959591 10.014581 9.120709 8.074684 34 H 5.036432 5.925833 5.772512 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278575 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577512 7.315505 6.349739 42 H 11.861381 12.843074 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959056 44 H 7.010622 8.165480 8.485955 7.726762 6.498289 45 H 5.331480 6.429956 6.739187 6.040901 4.859249 46 H 6.417608 7.396499 7.258847 6.092115 4.864799 47 H 6.812395 7.961407 8.093385 7.110751 5.799127 48 H 7.819728 8.912244 8.891408 7.766870 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214691 7.003696 7.075284 33 H 3.018909 3.481528 3.849931 3.845897 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273246 9.076818 10.449926 11.100011 10.460136 38 H 9.978305 10.545615 11.931034 12.767679 12.311522 39 H 8.081003 8.106306 9.389807 10.529004 10.516394 40 H 5.844097 6.074369 7.418314 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494098 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954920 4.911326 0.000000 35 H 2.820580 7.100367 4.726616 3.485011 0.000000 36 H 7.826836 8.702827 8.494184 5.181380 5.218364 37 H 9.080456 8.285097 9.183339 5.565407 6.814439 38 H 10.967214 8.999720 10.797563 6.948131 8.936903 39 H 9.378631 7.280389 9.398013 4.963886 8.061435 40 H 7.076274 6.399095 7.495934 2.707384 5.603933 41 H 3.371094 5.068164 4.058601 3.174318 4.530464 42 H 3.392060 7.764002 4.608200 6.933762 6.070017 43 H 2.137565 7.881412 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639103 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261733 7.299520 6.146611 2.623855 3.063630 47 H 4.435729 8.523280 6.748379 3.873244 2.518946 48 H 3.082651 7.767274 5.619039 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737210 9.999344 7.254183 5.385842 42 H 11.086353 12.184552 13.838425 11.504246 9.449569 43 H 9.710699 11.110897 13.067713 11.483662 9.191340 44 H 5.971069 7.013164 8.966898 8.252871 6.073591 45 H 4.767253 5.424350 7.242422 6.626230 4.571470 46 H 5.816235 6.863621 8.427884 6.311732 3.970334 47 H 5.433841 7.013336 8.901912 7.516224 5.117625 48 H 6.732683 8.112856 9.909472 8.021022 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371070276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827160607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000019 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003233 -0.000002032 2 9 -0.000000462 -0.000001524 -0.000000851 3 9 0.000002337 0.000003046 0.000001461 4 8 0.000000732 0.000000767 0.000000483 5 7 -0.000002209 0.000000578 0.000001073 6 7 -0.000002461 0.000001672 0.000001587 7 7 -0.000002806 0.000002325 0.000002408 8 7 0.000000490 -0.000000936 -0.000000837 9 7 -0.000000007 0.000001664 0.000001141 10 6 -0.000002701 0.000002350 0.000002120 11 6 -0.000002514 0.000001270 0.000001424 12 6 -0.000001404 -0.000000247 0.000000072 13 6 0.000000052 -0.000000119 -0.000000104 14 6 0.000000838 -0.000001187 -0.000001130 15 6 0.000002411 -0.000001115 -0.000001342 16 6 0.000000396 -0.000001787 -0.000001210 17 6 -0.000000436 -0.000002769 -0.000001759 18 6 -0.000000089 -0.000001626 -0.000001026 19 6 -0.000000125 0.000001220 0.000000678 20 6 -0.000000051 -0.000000876 -0.000000632 21 6 -0.000000838 -0.000001400 -0.000000626 22 6 -0.000000823 -0.000000724 -0.000000263 23 6 0.000000046 0.000000394 0.000000331 24 6 0.000000764 0.000000930 0.000000530 25 6 0.000000771 0.000000300 -0.000000031 26 6 0.000000566 0.000000310 0.000000049 27 6 0.000001263 0.000001502 0.000000729 28 6 0.000001640 0.000001935 0.000000826 29 6 0.000001276 0.000001185 0.000000489 30 6 0.000000557 0.000000029 -0.000000102 31 6 0.000000262 -0.000000408 -0.000000331 32 1 -0.000003157 0.000003140 0.000002870 33 1 -0.000002362 0.000000908 0.000001110 34 1 0.000000637 0.000000490 0.000000137 35 1 0.000000414 -0.000001995 -0.000001421 36 1 -0.000000818 -0.000003462 -0.000002135 37 1 -0.000001465 -0.000002276 -0.000001138 38 1 -0.000001444 -0.000001089 -0.000000384 39 1 0.000001351 0.000001857 0.000000884 40 1 0.000001350 0.000000650 0.000000108 41 1 0.000001595 0.000002094 0.000001009 42 1 0.000001568 0.000001551 0.000000638 43 1 0.000000271 -0.000000575 -0.000000439 44 1 -0.000001907 -0.000001032 -0.000000202 45 1 -0.000001804 -0.000000724 -0.000000064 46 1 0.000002897 -0.000000347 -0.000000922 47 1 0.000002909 -0.000001896 -0.000001963 48 1 0.000002789 -0.000000818 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001452 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 0.000000033 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= 3.23D-11 DEPred=-1.07D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.56554413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.325795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701042 2 9 0 -2.023376 10.794028 2.825018 3 9 0 2.453626 9.489745 0.045721 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151007 5.101074 6 7 0 2.099159 10.864256 5.943966 7 7 0 2.720116 12.465421 4.470024 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815262 4.274207 11.918045 10 6 0 3.051928 11.679427 5.526762 11 6 0 1.474365 12.097746 4.227888 12 6 0 -0.145477 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318531 4.368460 15 6 0 -1.373741 7.096059 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017584 4.745702 11.214967 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089194 6.422520 10.051705 22 6 0 0.858091 5.860013 10.892431 23 6 0 2.036350 5.324097 10.351617 24 6 0 2.254315 5.359013 8.967169 25 6 0 1.297618 5.920767 8.135310 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197637 9.329743 2.026556 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382597 10.608162 0.125779 30 6 0 -0.760673 10.930799 0.851131 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711735 6.008383 33 1 0 0.825641 12.483186 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951526 4.121467 36 1 0 -2.739457 7.102566 8.976080 37 1 0 -0.985696 6.857046 10.482777 38 1 0 0.698362 5.840181 11.965564 39 1 0 3.167657 4.944092 8.553199 40 1 0 1.457884 5.943488 7.062757 41 1 0 1.969169 8.714695 2.472973 42 1 0 0.530389 10.966641 -0.887198 43 1 0 -1.543318 11.551548 0.427777 44 1 0 -0.972222 11.058494 4.867396 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493031 6.482796 3.647099 47 1 0 -2.268693 6.487758 3.597699 48 1 0 -1.344308 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494342 2.822011 0.000000 6 N 5.903549 5.169919 6.066649 3.049076 1.349048 7 N 7.600617 5.291532 5.338551 4.400521 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341732 9 N 9.345731 12.620654 13.038711 8.928112 10.060435 10 C 7.186174 5.817393 5.932494 3.982867 2.080086 11 C 6.561679 3.987720 5.025052 3.737045 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505858 12.148089 7.894877 9.063115 20 C 3.980493 7.581794 9.431818 4.690863 5.974304 21 C 4.701271 8.664650 10.770029 6.003691 6.946046 22 C 6.075833 9.885874 11.548671 6.882480 7.847688 23 C 6.760518 10.151414 11.123769 6.684768 7.900946 24 C 6.290486 9.250084 9.833357 5.536749 7.061140 25 C 4.973159 7.935797 8.917141 4.407167 6.050367 26 C 5.253351 2.376715 3.627328 2.356213 2.963611 27 C 6.423285 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891717 6.553123 4.702677 3.121997 33 H 6.739755 3.371367 4.819676 4.225090 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216570 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209385 10.602738 6.007184 6.785046 37 H 4.427605 8.672824 11.300097 6.506791 7.189661 38 H 6.778053 10.747001 12.589000 7.901566 8.687696 39 H 7.115990 9.694361 9.672125 5.731781 7.401202 40 H 4.910689 7.321566 7.925038 3.572327 5.577188 41 H 6.562664 4.515304 2.593638 2.245984 3.690957 42 H 8.884603 4.509108 2.598153 5.988993 6.016783 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312180 6.119310 3.364116 2.073144 45 H 3.468124 3.841206 6.736671 2.722467 2.044615 46 H 4.222893 4.648063 5.540258 2.598878 5.137939 47 H 3.519447 4.381915 6.627879 3.930628 5.937805 48 H 4.645582 3.478846 4.927513 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058884 11.125122 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811649 0.000000 11 C 2.203812 1.321254 5.611511 11.217222 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829589 3.157887 10.329810 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975132 7.989157 2.304894 7.760507 7.295623 18 C 5.184260 7.302427 1.376093 6.856754 6.486257 19 C 8.127956 10.255574 6.472094 1.163149 8.968467 20 C 5.548379 7.778870 2.454813 5.389979 6.765621 21 C 6.433617 8.692758 3.724316 4.831485 7.614252 22 C 7.146328 9.399248 4.867690 3.508779 8.213945 23 C 7.079880 9.276809 5.075494 2.592391 8.043683 24 C 6.282637 8.422726 4.238721 3.510132 7.240181 25 C 5.466493 7.634810 2.858025 4.833092 6.560815 26 C 3.970480 4.236544 4.396729 11.259696 4.553496 27 C 4.302740 4.256872 5.161150 11.412798 4.605524 28 C 5.370642 4.787572 6.516201 12.722895 5.422551 29 C 6.071530 5.271231 7.188680 13.818817 6.119114 30 C 5.841236 5.250462 6.664541 13.701313 6.079301 31 C 4.860597 4.753978 5.332190 12.487252 5.347595 32 H 2.100277 2.150284 6.310785 9.501724 1.081547 33 H 3.231305 2.149673 6.098002 12.163902 3.146042 34 H 3.220331 4.959844 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837852 8.880973 3.348658 7.721341 8.147735 37 H 6.795209 9.018875 4.065622 5.637397 8.007487 38 H 7.966379 10.206096 5.828414 3.488495 9.005233 39 H 6.557296 8.569889 4.881160 3.491465 7.384947 40 H 5.086933 7.130996 2.510436 5.649563 6.148272 41 H 4.084765 4.315099 4.907273 10.598838 4.391768 42 H 7.009730 5.978384 8.265160 14.817331 6.928572 43 H 6.645927 5.945738 7.426261 14.618492 6.865296 44 H 3.260385 3.971235 4.055449 10.893034 4.124816 45 H 2.520155 4.199225 2.741641 9.135517 3.756951 46 H 5.585001 6.840565 2.961152 9.583726 6.565428 47 H 6.613383 7.834643 3.474055 10.542413 7.680086 48 H 6.031490 6.810635 4.159029 11.274095 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158658 4.731514 4.782192 3.914760 4.692837 18 C 6.609500 4.329698 4.227929 3.662465 4.346791 19 C 10.259305 8.881902 8.854027 8.890794 9.230504 20 C 7.305623 5.296643 5.227193 4.916818 5.465516 21 C 8.280685 6.320728 6.463671 6.130272 6.765419 22 C 9.149056 7.396784 7.524678 7.324619 7.873633 23 C 9.148672 7.595586 7.557666 7.515908 7.905024 24 C 8.275242 6.769637 6.534991 6.570471 6.833011 25 C 7.311242 5.579250 5.285944 5.210501 5.525368 26 C 3.187477 2.502561 1.520227 2.534744 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425913 4.669254 31 C 3.565263 3.092213 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338182 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747354 2.170376 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698567 37 H 8.522938 6.465615 6.754543 6.299397 7.053925 38 H 9.981529 8.251848 8.484845 8.258924 8.859733 39 H 8.529380 7.239242 6.882671 7.046282 7.166823 40 H 6.775813 5.112827 4.579422 4.582288 4.737603 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323025 6.092462 5.430839 6.189787 6.112515 43 H 4.883194 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750388 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525818 12.817242 9.498397 30 C 5.864122 8.199845 7.934000 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410093 7.713690 32 H 6.742780 7.899965 7.000932 8.754344 7.067393 33 H 5.678766 7.567947 7.152583 11.175937 7.999190 34 H 2.422470 4.141951 3.118420 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364408 5.084677 4.956137 9.801099 6.064948 45 H 2.554750 3.868035 3.482116 8.045065 4.412431 46 H 2.756353 4.800021 4.171415 8.521417 5.053215 47 H 2.703748 4.533898 4.422269 9.434100 5.598108 48 H 3.435149 5.727509 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953857 7.854226 6.653590 27 C 8.631969 9.526702 9.276598 8.065691 6.996283 28 C 10.018285 10.911250 10.636135 9.404694 8.362121 29 C 10.782681 11.776748 11.628586 10.451176 9.325316 30 C 10.267718 11.364901 11.380584 10.295874 9.077238 31 C 8.911590 10.035208 10.113272 9.079625 7.826268 32 H 7.823550 8.251840 7.974936 7.226919 6.743093 33 H 9.005256 9.959598 10.014572 9.120686 8.074662 34 H 5.036437 5.925837 5.772511 4.664965 3.476278 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261301 5.278578 5.289405 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959407 8.577511 7.315497 6.349730 42 H 11.861387 12.843079 12.665590 11.468477 10.366056 43 H 11.001881 12.151926 12.250623 11.211187 9.959049 44 H 7.010638 8.165494 8.485958 7.726756 6.498282 45 H 5.331494 6.429968 6.739190 6.040894 4.859240 46 H 6.417608 7.396500 7.258851 6.092122 4.864805 47 H 6.812391 7.961403 8.093387 7.110757 5.799134 48 H 7.819728 8.912245 8.891412 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003715 7.075300 33 H 3.018906 3.481519 3.849923 3.845895 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273258 9.076830 10.449939 11.100023 10.460149 38 H 9.978314 10.545624 11.931043 12.767688 12.311531 39 H 8.080990 8.106292 9.389793 10.528991 10.516382 40 H 5.844082 6.074353 7.418298 8.428350 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010216 4.749822 5.681561 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954910 4.911317 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826836 8.702814 8.494191 5.181381 5.218364 37 H 9.080469 8.285108 9.183365 5.565417 6.814444 38 H 10.967222 8.999721 10.797578 6.948138 8.936906 39 H 9.378619 7.280329 9.397977 4.963874 8.061432 40 H 7.076261 6.399039 7.495898 2.707365 5.603929 41 H 3.371094 5.068173 4.058588 3.174318 4.530464 42 H 3.392060 7.764024 4.608198 6.933762 6.070016 43 H 2.137565 7.881428 3.954696 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549808 3.052566 46 H 4.261730 7.299517 6.146605 2.623858 3.063630 47 H 4.435728 8.523277 6.748379 3.873246 2.518947 48 H 3.082649 7.767278 5.619037 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737222 9.999352 7.254169 5.385825 42 H 11.086353 12.184564 13.838435 11.504233 9.449555 43 H 9.710699 11.110910 13.067722 11.483651 9.191327 44 H 5.971077 7.013191 8.966918 8.252857 6.073574 45 H 4.767254 5.424374 7.242440 6.626217 4.571450 46 H 5.816234 6.863620 8.427884 6.311740 3.970345 47 H 5.433838 7.013327 8.901906 7.516234 5.117638 48 H 6.732681 8.112856 9.909473 8.021028 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372065653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828156075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 305. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 305. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2920 2758. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000003213 -0.000002095 2 9 -0.000000482 -0.000001517 -0.000000935 3 9 0.000002319 0.000003056 0.000001451 4 8 0.000000656 0.000000907 0.000000320 5 7 -0.000002120 0.000000881 0.000001018 6 7 -0.000002267 0.000001237 0.000001521 7 7 -0.000002983 0.000002297 0.000002259 8 7 0.000000411 -0.000001024 -0.000000750 9 7 -0.000000002 0.000001685 0.000001145 10 6 -0.000002925 0.000002534 0.000002292 11 6 -0.000002360 0.000001270 0.000001372 12 6 -0.000001530 -0.000000412 0.000000171 13 6 0.000000220 -0.000000105 -0.000000110 14 6 0.000000822 -0.000001360 -0.000000999 15 6 0.000002469 -0.000001057 -0.000001300 16 6 0.000000355 -0.000001663 -0.000001251 17 6 -0.000000455 -0.000002843 -0.000001762 18 6 -0.000000015 -0.000001550 -0.000000997 19 6 -0.000000141 0.000001184 0.000000656 20 6 -0.000000033 -0.000000898 -0.000000553 21 6 -0.000000825 -0.000001354 -0.000000708 22 6 -0.000000737 -0.000000743 -0.000000306 23 6 -0.000000017 0.000000444 0.000000343 24 6 0.000000728 0.000000936 0.000000508 25 6 0.000000744 0.000000242 0.000000016 26 6 0.000000627 0.000000352 0.000000101 27 6 0.000001329 0.000001509 0.000000654 28 6 0.000001625 0.000001916 0.000000890 29 6 0.000001295 0.000001200 0.000000481 30 6 0.000000580 0.000000024 -0.000000132 31 6 0.000000227 -0.000000348 -0.000000314 32 1 -0.000003161 0.000003143 0.000002854 33 1 -0.000002328 0.000000847 0.000001171 34 1 0.000000517 0.000000497 0.000000209 35 1 0.000000413 -0.000002006 -0.000001420 36 1 -0.000000800 -0.000003506 -0.000002097 37 1 -0.000001479 -0.000002235 -0.000001139 38 1 -0.000001446 -0.000001065 -0.000000377 39 1 0.000001335 0.000001836 0.000000882 40 1 0.000001337 0.000000641 0.000000088 41 1 0.000001579 0.000002097 0.000001001 42 1 0.000001558 0.000001547 0.000000649 43 1 0.000000270 -0.000000578 -0.000000453 44 1 -0.000001886 -0.000001039 -0.000000217 45 1 -0.000001786 -0.000000690 0.000000006 46 1 0.000002867 -0.000000340 -0.000000930 47 1 0.000002899 -0.000001910 -0.000001975 48 1 0.000002789 -0.000000832 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000033 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.27D-11 DEPred=-4.33D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.20066395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.127737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085627 11.151010 5.101072 6 7 0 2.099162 10.864260 5.943955 7 7 0 2.720097 12.465441 4.470021 8 7 0 -0.528353 7.361659 6.474600 9 7 0 3.815257 4.274197 11.918045 10 6 0 3.051922 11.679441 5.526751 11 6 0 1.474347 12.097757 4.227890 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373734 7.096054 3.443590 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295587 8.058544 18 6 0 -0.887475 7.036879 7.762692 19 6 0 3.017579 4.745693 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089181 6.422544 10.051707 22 6 0 0.858102 5.860035 10.892433 23 6 0 2.036347 5.324090 10.351617 24 6 0 2.254299 5.358980 8.967166 25 6 0 1.297603 5.920736 8.135307 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125783 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019779 11.711753 6.008365 33 1 0 0.825614 12.483197 3.454286 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739453 7.102570 8.976082 37 1 0 -0.985672 6.857094 10.482780 38 1 0 0.698384 5.840225 11.965568 39 1 0 3.167630 4.944036 8.553194 40 1 0 1.457859 5.943438 7.062751 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530396 10.966649 -0.887193 43 1 0 -1.543314 11.551547 0.427778 44 1 0 -0.972227 11.058486 4.867402 45 1 0 -0.283420 10.075671 6.173364 46 1 0 -0.493024 6.482792 3.647102 47 1 0 -2.268686 6.487752 3.597696 48 1 0 -1.344298 7.409091 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869595 5.494335 2.822015 0.000000 6 N 5.903551 5.169915 6.066629 3.049074 1.349048 7 N 7.600612 5.291523 5.338545 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060445 10 C 7.186174 5.817386 5.932477 3.982873 2.080086 11 C 6.561670 3.987712 5.025053 3.737056 1.345318 12 C 4.052622 3.007533 5.792421 2.422962 1.441628 13 C 4.016801 2.879431 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805213 5.650136 2.943411 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945673 5.866505 18 C 2.542094 6.307697 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063125 20 C 3.980492 7.581793 9.431819 4.690863 5.974309 21 C 4.701271 8.664641 10.770020 6.003682 6.946032 22 C 6.075833 9.885867 11.548663 6.882472 7.847678 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290485 9.250092 9.833368 5.536759 7.061168 25 C 4.973157 7.935806 8.917152 4.407179 6.050395 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922778 2.347202 3.613452 4.795263 4.638888 31 C 5.590265 1.356292 4.072519 3.683150 3.632073 32 H 7.976573 6.891709 6.553100 4.702682 3.121996 33 H 6.739741 3.371355 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209383 10.602739 6.007183 6.785043 37 H 4.427606 8.672807 11.300080 6.506774 7.189630 38 H 6.778053 10.746989 12.588987 7.901554 8.687675 39 H 7.115987 9.694375 9.672143 5.731799 7.401244 40 H 4.910686 7.321583 7.925060 3.572353 5.577235 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115152 2.312184 6.119312 3.364116 2.073144 45 H 3.468120 3.841211 6.736668 2.722464 2.044616 46 H 4.222896 4.648066 5.540265 2.598877 5.137940 47 H 3.519455 4.381915 6.627883 3.930627 5.937805 48 H 4.645586 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058899 11.125147 7.617772 0.000000 10 C 1.321489 1.358154 5.688587 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233195 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157885 10.329806 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975138 7.989156 2.304894 7.760505 7.295628 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127971 10.255598 6.472093 1.163149 8.968492 20 C 5.548391 7.778883 2.454813 5.389978 6.765637 21 C 6.433608 8.692748 3.724313 4.831485 7.614245 22 C 7.146323 9.399244 4.867688 3.508779 8.213944 23 C 7.079895 9.276830 5.075493 2.592391 8.043706 24 C 6.282673 8.422771 4.238722 3.510132 7.240227 25 C 5.466530 7.634852 2.858028 4.833092 6.560860 26 C 3.970470 4.236541 4.396730 11.259696 4.553489 27 C 4.302725 4.256870 5.161152 11.412798 4.605513 28 C 5.370624 4.787564 6.516202 12.722895 5.422535 29 C 6.071514 5.271218 7.188681 13.818818 6.119097 30 C 5.841224 5.250448 6.664542 13.701314 6.079286 31 C 4.860588 4.753968 5.332191 12.487253 5.347584 32 H 2.100277 2.150284 6.310799 9.501757 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146041 34 H 3.220335 4.959858 1.883494 8.088090 4.327521 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837858 8.880972 3.348658 7.721338 8.147740 37 H 6.795183 9.018844 4.065617 5.637398 8.007460 38 H 7.966363 10.206079 5.828411 3.488495 9.005218 39 H 6.557347 8.569954 4.881162 3.491464 7.385014 40 H 5.086989 7.131060 2.510440 5.649563 6.148339 41 H 4.084749 4.315103 4.907275 10.598838 4.391760 42 H 7.009713 5.978369 8.265161 14.817332 6.928552 43 H 6.645916 5.945721 7.426262 14.618493 6.865281 44 H 3.260386 3.971232 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756953 46 H 5.585000 6.840572 2.961149 9.583719 6.565432 47 H 6.613384 7.834645 3.474054 10.542409 7.680089 48 H 6.031485 6.810635 4.159027 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731507 4.782190 3.914761 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230500 20 C 7.305630 5.296640 5.227192 4.916818 5.465514 21 C 8.280671 6.320710 6.463661 6.130268 6.765420 22 C 9.149048 7.396769 7.524670 7.324616 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905020 24 C 8.275276 6.769650 6.535000 6.570472 6.833004 25 C 7.311275 5.579266 5.285954 5.210503 5.525361 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179705 4.690363 3.804121 4.784726 4.699761 29 C 4.498674 5.047430 4.346545 5.135826 5.140769 30 C 4.214211 4.366170 3.844328 4.425915 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519123 4.804052 5.818811 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077954 5.685114 5.841079 4.953383 5.698571 37 H 8.522904 6.465584 6.754525 6.299391 7.053928 38 H 9.981508 8.251826 8.484832 8.258919 8.859734 39 H 8.529431 7.239265 6.882686 7.046285 7.166814 40 H 6.775866 5.112857 4.579443 4.582293 4.737591 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323018 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827968 6.574226 11.410094 7.713689 32 H 6.742788 7.899974 7.000946 8.754376 7.067414 33 H 5.678763 7.567938 7.152581 11.175949 7.999193 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364401 5.084665 4.956128 9.801096 6.064942 45 H 2.554751 3.868030 3.482112 8.045062 4.412427 46 H 2.756352 4.800022 4.171413 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970250 9.002732 8.953857 7.854235 6.653600 27 C 8.631960 9.526694 9.276599 8.065701 6.996294 28 C 10.018276 10.911242 10.636135 9.404704 8.362131 29 C 10.782671 11.776740 11.628586 10.451185 9.325326 30 C 10.267709 11.364893 11.380584 10.295884 9.077247 31 C 8.911580 10.035200 10.113272 9.079634 7.826278 32 H 7.823548 8.251844 7.974965 7.226974 6.743145 33 H 9.005239 9.959586 10.014582 9.120716 8.074690 34 H 5.036429 5.925830 5.772511 4.664974 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577512 7.315507 6.349741 42 H 11.861378 12.843071 12.665591 11.468486 10.366066 43 H 11.001872 12.151918 12.250623 11.211196 9.959059 44 H 7.010617 8.165476 8.485955 7.726766 6.498293 45 H 5.331474 6.429952 6.739187 6.040905 4.859254 46 H 6.417608 7.396499 7.258845 6.092112 4.864796 47 H 6.812397 7.961408 8.093384 7.110748 5.799124 48 H 7.819728 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214688 7.003693 7.075282 33 H 3.018911 3.481530 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273241 9.076813 10.449922 11.100006 10.460131 38 H 9.978301 10.545611 11.931029 12.767674 12.311518 39 H 8.081007 8.106310 9.389811 10.529008 10.516398 40 H 5.844102 6.074375 7.418319 8.428369 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686416 4.788441 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826835 8.702823 8.494180 5.181379 5.218364 37 H 9.080451 8.285085 9.183328 5.565402 6.814437 38 H 10.967210 8.999710 10.797555 6.948127 8.936902 39 H 9.378635 7.280406 9.398024 4.963890 8.061436 40 H 7.076279 6.399111 7.495946 2.707391 5.603934 41 H 3.371094 5.068161 4.058603 3.174318 4.530464 42 H 3.392060 7.763999 4.608201 6.933762 6.070017 43 H 2.137565 7.881410 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261734 7.299520 6.146613 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873244 2.518946 48 H 3.082652 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737205 9.999339 7.254188 5.385849 42 H 11.086353 12.184547 13.838421 11.504250 9.449574 43 H 9.710698 11.110892 13.067709 11.483666 9.191344 44 H 5.971065 7.013156 8.966892 8.252877 6.073598 45 H 4.767249 5.424340 7.242415 6.626237 4.571479 46 H 5.816236 6.863622 8.427884 6.311728 3.970329 47 H 5.433845 7.013339 8.901914 7.516219 5.117619 48 H 6.732684 8.112857 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562239 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371757784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827848084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003223 -0.000002046 2 9 -0.000000453 -0.000001522 -0.000000856 3 9 0.000002337 0.000003045 0.000001459 4 8 0.000000720 0.000000778 0.000000485 5 7 -0.000002115 0.000000651 0.000001010 6 7 -0.000002471 0.000001674 0.000001608 7 7 -0.000002875 0.000002366 0.000002262 8 7 0.000000468 -0.000000942 -0.000000791 9 7 0.000000003 0.000001660 0.000001149 10 6 -0.000002730 0.000002260 0.000002231 11 6 -0.000002550 0.000001268 0.000001464 12 6 -0.000001406 -0.000000272 0.000000068 13 6 0.000000053 -0.000000114 -0.000000110 14 6 0.000000842 -0.000001191 -0.000001126 15 6 0.000002416 -0.000001116 -0.000001341 16 6 0.000000389 -0.000001785 -0.000001215 17 6 -0.000000375 -0.000002783 -0.000001771 18 6 -0.000000080 -0.000001635 -0.000001010 19 6 -0.000000048 0.000001168 0.000000747 20 6 -0.000000069 -0.000000864 -0.000000653 21 6 -0.000000834 -0.000001397 -0.000000659 22 6 -0.000000893 -0.000000687 -0.000000243 23 6 0.000000021 0.000000411 0.000000312 24 6 0.000000757 0.000000941 0.000000438 25 6 0.000000747 0.000000307 -0.000000016 26 6 0.000000572 0.000000301 0.000000051 27 6 0.000001263 0.000001503 0.000000727 28 6 0.000001636 0.000001932 0.000000836 29 6 0.000001282 0.000001185 0.000000483 30 6 0.000000552 0.000000031 -0.000000097 31 6 0.000000251 -0.000000407 -0.000000327 32 1 -0.000003127 0.000003150 0.000002872 33 1 -0.000002323 0.000000896 0.000001147 34 1 0.000000637 0.000000485 0.000000138 35 1 0.000000411 -0.000001995 -0.000001422 36 1 -0.000000819 -0.000003462 -0.000002135 37 1 -0.000001465 -0.000002281 -0.000001137 38 1 -0.000001443 -0.000001096 -0.000000373 39 1 0.000001364 0.000001855 0.000000886 40 1 0.000001354 0.000000652 0.000000116 41 1 0.000001594 0.000002095 0.000001005 42 1 0.000001567 0.000001551 0.000000639 43 1 0.000000272 -0.000000575 -0.000000440 44 1 -0.000001912 -0.000001032 -0.000000199 45 1 -0.000001803 -0.000000726 -0.000000066 46 1 0.000002894 -0.000000346 -0.000000923 47 1 0.000002908 -0.000001896 -0.000001962 48 1 0.000002789 -0.000000818 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001452 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 0.000000030 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= 0.00D+00 DEPred=-7.13D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.74275737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.359784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701042 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048728 8.394753 4.496551 5 7 0 1.085631 11.151008 5.101074 6 7 0 2.099158 10.864258 5.943966 7 7 0 2.720113 12.465424 4.470024 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274204 11.918044 10 6 0 3.051927 11.679429 5.526761 11 6 0 1.474362 12.097748 4.227889 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085828 9.166865 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017583 4.745700 11.214967 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254312 5.359007 8.967169 25 6 0 1.297615 5.920761 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930799 0.851131 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019781 11.711738 6.008382 33 1 0 0.825637 12.483187 3.454279 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102570 8.976081 37 1 0 -0.985691 6.857055 10.482778 38 1 0 0.698366 5.840188 11.965564 39 1 0 3.167652 4.944082 8.553198 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969170 8.714696 2.472974 42 1 0 0.530390 10.966642 -0.887197 43 1 0 -1.543317 11.551547 0.427777 44 1 0 -0.972223 11.058493 4.867396 45 1 0 -0.283425 10.075676 6.173361 46 1 0 -0.493029 6.482795 3.647100 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344306 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410558 3.869598 5.494341 2.822012 0.000000 6 N 5.903547 5.169918 6.066647 3.049076 1.349048 7 N 7.600615 5.291531 5.338550 4.400522 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341733 9 N 9.345731 12.620654 13.038710 8.928112 10.060437 10 C 7.186172 5.817392 5.932492 3.982868 2.080086 11 C 6.561676 3.987720 5.025052 3.737046 1.345318 12 C 4.052627 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744854 3.805211 5.650132 2.943413 5.023781 16 C 1.736077 4.198233 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307697 8.759632 4.032416 5.282367 19 C 8.185282 11.505858 12.148089 7.894877 9.063117 20 C 3.980493 7.581794 9.431818 4.690863 5.974305 21 C 4.701271 8.664648 10.770027 6.003689 6.946044 22 C 6.075833 9.885873 11.548670 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900948 24 C 6.290486 9.250085 9.833359 5.536750 7.061146 25 C 4.973159 7.935798 8.917143 4.407169 6.050372 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976568 6.891716 6.553121 4.702678 3.121997 33 H 6.739752 3.371366 4.819678 4.225091 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785044 37 H 4.427606 8.672822 11.300094 6.506788 7.189656 38 H 6.778053 10.746999 12.588998 7.901564 8.687693 39 H 7.115989 9.694363 9.672127 5.731784 7.401209 40 H 4.910689 7.321569 7.925042 3.572331 5.577196 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468121 3.841206 6.736671 2.722466 2.044615 46 H 4.222894 4.648064 5.540259 2.598877 5.137939 47 H 3.519450 4.381915 6.627879 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373322 0.000000 9 N 9.058887 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811653 0.000000 11 C 2.203812 1.321254 5.611513 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157886 10.329809 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975131 7.989155 2.304894 7.760506 7.295622 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127958 10.255578 6.472094 1.163149 8.968470 20 C 5.548381 7.778872 2.454813 5.389979 6.765623 21 C 6.433615 8.692755 3.724316 4.831485 7.614249 22 C 7.146327 9.399247 4.867690 3.508779 8.213944 23 C 7.079882 9.276812 5.075494 2.592391 8.043687 24 C 6.282644 8.422733 4.238721 3.510132 7.240188 25 C 5.466499 7.634816 2.858026 4.833092 6.560822 26 C 3.970479 4.236544 4.396730 11.259696 4.553496 27 C 4.302739 4.256872 5.161151 11.412797 4.605523 28 C 5.370640 4.787571 6.516201 12.722894 5.422550 29 C 6.071528 5.271230 7.188680 13.818817 6.119112 30 C 5.841235 5.250461 6.664541 13.701314 6.079300 31 C 4.860596 4.753977 5.332190 12.487252 5.347594 32 H 2.100277 2.150284 6.310787 9.501729 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959846 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837851 8.880971 3.348658 7.721341 8.147733 37 H 6.795203 9.018869 4.065621 5.637397 8.007481 38 H 7.966376 10.206093 5.828414 3.488495 9.005230 39 H 6.557305 8.569900 4.881160 3.491465 7.384959 40 H 5.086943 7.131006 2.510437 5.649563 6.148283 41 H 4.084763 4.315099 4.907273 10.598838 4.391767 42 H 7.009729 5.978382 8.265160 14.817331 6.928570 43 H 6.645926 5.945736 7.426261 14.618493 6.865294 44 H 3.260385 3.971235 4.055449 10.893035 4.124816 45 H 2.520156 4.199225 2.741642 9.135518 3.756952 46 H 5.585001 6.840565 2.961152 9.583724 6.565428 47 H 6.613383 7.834643 3.474054 10.542411 7.680086 48 H 6.031490 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731512 4.782191 3.914760 4.692838 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259308 8.881902 8.854027 8.890794 9.230503 20 C 7.305624 5.296643 5.227193 4.916818 5.465515 21 C 8.280683 6.320725 6.463670 6.130271 6.765419 22 C 9.149055 7.396782 7.524676 7.324618 7.873633 23 C 9.148674 7.595587 7.557666 7.515908 7.905023 24 C 8.275247 6.769640 6.534993 6.570471 6.833009 25 C 7.311247 5.579253 5.285946 5.210501 5.525367 26 C 3.187477 2.502561 1.520227 2.534744 3.002295 27 C 3.547434 3.557401 2.528983 3.631942 3.689081 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425913 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519120 4.804053 5.818808 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685118 5.841080 4.953382 5.698568 37 H 8.522932 6.465610 6.754540 6.299397 7.053926 38 H 9.981525 8.251845 8.484843 8.258923 8.859733 39 H 8.529388 7.239246 6.882673 7.046282 7.166821 40 H 6.775822 5.112832 4.579425 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112516 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742780 7.899964 7.000933 8.754348 7.067396 33 H 5.678766 7.567945 7.152582 11.175939 7.999191 34 H 2.422470 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762132 8.637900 13.545657 9.826044 44 H 3.364407 5.084674 4.956136 9.801100 6.064948 45 H 2.554750 3.868033 3.482115 8.045066 4.412430 46 H 2.756353 4.800022 4.171415 8.521415 5.053214 47 H 2.703749 4.533899 4.422269 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113272 9.079627 7.826270 32 H 7.823548 8.251839 7.974940 7.226928 6.743101 33 H 9.005254 9.959596 10.014574 9.120691 8.074667 34 H 5.036436 5.925836 5.772511 4.664966 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250623 11.211189 9.959051 44 H 7.010636 8.165492 8.485959 7.726758 6.498284 45 H 5.331492 6.429966 6.739191 6.040897 4.859243 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961404 8.093385 7.110755 5.799132 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075298 33 H 3.018907 3.481520 3.849924 3.845895 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449936 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911319 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826836 8.702813 8.494188 5.181380 5.218364 37 H 9.080466 8.285103 9.183359 5.565415 6.814443 38 H 10.967220 8.999717 10.797574 6.948136 8.936906 39 H 9.378622 7.280342 9.397985 4.963877 8.061433 40 H 7.076264 6.399050 7.495906 2.707369 5.603930 41 H 3.371094 5.068172 4.058590 3.174318 4.530464 42 H 3.392060 7.764021 4.608198 6.933762 6.070016 43 H 2.137565 7.881426 3.954695 6.553470 4.571054 44 H 2.792002 5.162236 2.694245 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146606 2.623858 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518946 48 H 3.082649 7.767277 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737219 9.999350 7.254172 5.385829 42 H 11.086352 12.184562 13.838432 11.504235 9.449558 43 H 9.710698 11.110907 13.067720 11.483653 9.191330 44 H 5.971074 7.013186 8.966914 8.252861 6.073579 45 H 4.767252 5.424369 7.242436 6.626221 4.571456 46 H 5.816236 6.863620 8.427883 6.311737 3.970341 47 H 5.433840 7.013329 8.901907 7.516231 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372204483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828294891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 -0.000003211 -0.000002096 2 9 -0.000000485 -0.000001519 -0.000000928 3 9 0.000002314 0.000003056 0.000001453 4 8 0.000000665 0.000000908 0.000000323 5 7 -0.000002205 0.000000893 0.000000998 6 7 -0.000002200 0.000001208 0.000001545 7 7 -0.000003012 0.000002273 0.000002277 8 7 0.000000405 -0.000001027 -0.000000747 9 7 -0.000000057 0.000001719 0.000001095 10 6 -0.000002928 0.000002571 0.000002273 11 6 -0.000002257 0.000001289 0.000001369 12 6 -0.000001559 -0.000000452 0.000000167 13 6 0.000000235 -0.000000100 -0.000000106 14 6 0.000000816 -0.000001365 -0.000000987 15 6 0.000002474 -0.000001052 -0.000001295 16 6 0.000000362 -0.000001659 -0.000001252 17 6 -0.000000461 -0.000002847 -0.000001756 18 6 0.000000003 -0.000001546 -0.000001006 19 6 0.000000123 0.000001025 0.000000889 20 6 -0.000000035 -0.000000902 -0.000000539 21 6 -0.000000840 -0.000001341 -0.000000772 22 6 -0.000000880 -0.000000678 -0.000000256 23 6 -0.000000115 0.000000502 0.000000263 24 6 0.000000743 0.000000949 0.000000338 25 6 0.000000692 0.000000268 0.000000015 26 6 0.000000616 0.000000360 0.000000108 27 6 0.000001344 0.000001509 0.000000638 28 6 0.000001623 0.000001919 0.000000887 29 6 0.000001294 0.000001199 0.000000484 30 6 0.000000591 0.000000021 -0.000000141 31 6 0.000000222 -0.000000337 -0.000000316 32 1 -0.000003181 0.000003141 0.000002845 33 1 -0.000002341 0.000000844 0.000001164 34 1 0.000000515 0.000000493 0.000000218 35 1 0.000000409 -0.000002003 -0.000001422 36 1 -0.000000799 -0.000003506 -0.000002098 37 1 -0.000001467 -0.000002241 -0.000001133 38 1 -0.000001428 -0.000001078 -0.000000340 39 1 0.000001372 0.000001817 0.000000894 40 1 0.000001345 0.000000639 0.000000096 41 1 0.000001581 0.000002096 0.000001002 42 1 0.000001557 0.000001545 0.000000652 43 1 0.000000270 -0.000000579 -0.000000452 44 1 -0.000001891 -0.000001028 -0.000000224 45 1 -0.000001783 -0.000000692 0.000000016 46 1 0.000002864 -0.000000340 -0.000000932 47 1 0.000002898 -0.000001911 -0.000001975 48 1 0.000002788 -0.000000832 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000035 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.50D-11 DEPred=-5.36D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.24103280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 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0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.696656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701043 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453637 9.489758 0.045729 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151011 5.101071 6 7 0 2.099161 10.864261 5.943954 7 7 0 2.720094 12.465443 4.470020 8 7 0 -0.528353 7.361658 6.474600 9 7 0 3.815256 4.274195 11.918044 10 6 0 3.051920 11.679444 5.526750 11 6 0 1.474345 12.097759 4.227890 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373733 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089179 6.422547 10.051708 22 6 0 0.858103 5.860037 10.892433 23 6 0 2.036346 5.324089 10.351617 24 6 0 2.254297 5.358976 8.967166 25 6 0 1.297601 5.920732 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341940 9.809636 0.732623 29 6 0 0.382605 10.608168 0.125783 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711756 6.008364 33 1 0 0.825612 12.483198 3.454286 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739453 7.102573 8.976083 37 1 0 -0.985668 6.857100 10.482781 38 1 0 0.698387 5.840229 11.965568 39 1 0 3.167627 4.944029 8.553193 40 1 0 1.457856 5.943432 7.062751 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966649 -0.887192 43 1 0 -1.543314 11.551547 0.427778 44 1 0 -0.972228 11.058485 4.867402 45 1 0 -0.283420 10.075671 6.173364 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268685 6.487751 3.597696 48 1 0 -1.344297 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494334 2.822015 0.000000 6 N 5.903550 5.169915 6.066628 3.049074 1.349048 7 N 7.600610 5.291522 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186173 5.817386 5.932475 3.982874 2.080086 11 C 6.561668 3.987711 5.025052 3.737056 1.345318 12 C 4.052620 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879431 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650137 2.943411 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431819 4.690863 5.974310 21 C 4.701271 8.664640 10.770019 6.003680 6.946030 22 C 6.075833 9.885866 11.548662 6.882471 7.847677 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290484 9.250093 9.833369 5.536760 7.061172 25 C 4.973157 7.935807 8.917154 4.407180 6.050399 26 C 5.253349 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845739 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356292 4.072519 3.683151 3.632073 32 H 7.976572 6.891709 6.553098 4.702682 3.121996 33 H 6.739738 3.371354 4.819690 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209382 10.602739 6.007183 6.785042 37 H 4.427606 8.672806 11.300078 6.506772 7.189626 38 H 6.778053 10.746988 12.588985 7.901552 8.687674 39 H 7.115987 9.694377 9.672145 5.731801 7.401249 40 H 4.910685 7.321584 7.925062 3.572356 5.577241 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988992 6.016774 43 H 7.363398 2.559503 4.513596 5.765325 5.376935 44 H 4.115149 2.312184 6.119313 3.364116 2.073144 45 H 3.468118 3.841212 6.736668 2.722464 2.044616 46 H 4.222897 4.648066 5.540266 2.598876 5.137940 47 H 3.519457 4.381915 6.627884 3.930627 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058903 11.125151 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811679 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701947 6.829592 3.157884 10.329805 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975137 7.989155 2.304894 7.760505 7.295628 18 C 5.184270 7.302434 1.376093 6.856753 6.486268 19 C 8.127974 10.255602 6.472093 1.163149 8.968496 20 C 5.548392 7.778885 2.454813 5.389979 6.765639 21 C 6.433607 8.692747 3.724313 4.831485 7.614244 22 C 7.146323 9.399244 4.867687 3.508779 8.213944 23 C 7.079897 9.276833 5.075493 2.592392 8.043710 24 C 6.282678 8.422776 4.238722 3.510132 7.240233 25 C 5.466535 7.634857 2.858028 4.833092 6.560866 26 C 3.970469 4.236540 4.396730 11.259697 4.553488 27 C 4.302724 4.256869 5.161152 11.412798 4.605512 28 C 5.370623 4.787563 6.516202 12.722895 5.422533 29 C 6.071512 5.271216 7.188681 13.818818 6.119095 30 C 5.841223 5.250446 6.664542 13.701314 6.079285 31 C 4.860587 4.753967 5.332191 12.487253 5.347583 32 H 2.100277 2.150284 6.310801 9.501762 1.081547 33 H 3.231305 2.149673 6.098006 12.163919 3.146041 34 H 3.220336 4.959860 1.883495 8.088090 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837857 8.880970 3.348658 7.721339 8.147739 37 H 6.795180 9.018840 4.065616 5.637398 8.007457 38 H 7.966361 10.206077 5.828411 3.488495 9.005217 39 H 6.557354 8.569962 4.881162 3.491464 7.385023 40 H 5.086997 7.131068 2.510441 5.649563 6.148347 41 H 4.084748 4.315103 4.907275 10.598839 4.391759 42 H 7.009712 5.978367 8.265161 14.817332 6.928550 43 H 6.645915 5.945720 7.426262 14.618494 6.865279 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756953 46 H 5.585000 6.840573 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474053 10.542408 7.680089 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158652 4.731506 4.782189 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230499 20 C 7.305630 5.296640 5.227192 4.916818 5.465514 21 C 8.280670 6.320708 6.463660 6.130267 6.765420 22 C 9.149047 7.396768 7.524669 7.324615 7.873633 23 C 9.148687 7.595586 7.557666 7.515906 7.905019 24 C 8.275280 6.769652 6.535001 6.570472 6.833003 25 C 7.311279 5.579268 5.285956 5.210503 5.525360 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179704 4.690363 3.804121 4.784726 4.699761 29 C 4.498673 5.047430 4.346545 5.135826 5.140770 30 C 4.214210 4.366170 3.844328 4.425915 4.669257 31 C 3.565255 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522901 6.465580 6.754523 6.299390 7.053928 38 H 9.981506 8.251824 8.484831 8.258919 8.859734 39 H 8.529437 7.239269 6.882688 7.046285 7.166812 40 H 6.775872 5.112861 4.579445 4.582293 4.737590 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323017 6.092462 5.430840 6.189789 6.112520 43 H 4.883182 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513044 6.827968 6.574226 11.410094 7.713689 32 H 6.742788 7.899973 7.000947 8.754380 7.067416 33 H 5.678763 7.567936 7.152581 11.175952 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364400 5.084663 4.956127 9.801097 6.064942 45 H 2.554751 3.868028 3.482111 8.045063 4.412427 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434096 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953858 7.854236 6.653601 27 C 8.631959 9.526693 9.276599 8.065702 6.996295 28 C 10.018274 10.911241 10.636135 9.404705 8.362133 29 C 10.782670 11.776740 11.628586 10.451186 9.325327 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911579 10.035199 10.113273 9.079635 7.826279 32 H 7.823547 8.251844 7.974969 7.226981 6.743151 33 H 9.005238 9.959586 10.014584 9.120720 8.074694 34 H 5.036428 5.925830 5.772511 4.664975 3.476291 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289400 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315508 6.349743 42 H 11.861377 12.843070 12.665591 11.468487 10.366067 43 H 11.001871 12.151918 12.250624 11.211197 9.959060 44 H 7.010615 8.165475 8.485955 7.726768 6.498294 45 H 5.331472 6.429950 6.739188 6.040907 4.859256 46 H 6.417608 7.396498 7.258844 6.092110 4.864794 47 H 6.812398 7.961408 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214686 7.003691 7.075280 33 H 3.018911 3.481531 3.849933 3.845897 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076811 10.449920 11.100004 10.460129 38 H 9.978299 10.545609 11.931028 12.767673 12.311516 39 H 8.081009 8.106312 9.389813 10.529010 10.516400 40 H 5.844104 6.074377 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702823 8.494178 5.181379 5.218364 37 H 9.080449 8.285082 9.183325 5.565400 6.814437 38 H 10.967208 8.999709 10.797553 6.948126 8.936902 39 H 9.378637 7.280415 9.398029 4.963892 8.061437 40 H 7.076281 6.399120 7.495952 2.707394 5.603934 41 H 3.371094 5.068160 4.058604 3.174318 4.530464 42 H 3.392060 7.763997 4.608200 6.933762 6.070017 43 H 2.137565 7.881408 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094199 4.606681 3.797305 2.549806 3.052573 46 H 4.261734 7.299520 6.146613 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999338 7.254190 5.385851 42 H 11.086352 12.184545 13.838420 11.504252 9.449576 43 H 9.710697 11.110891 13.067708 11.483668 9.191346 44 H 5.971062 7.013152 8.966890 8.252880 6.073601 45 H 4.767247 5.424337 7.242413 6.626241 4.571483 46 H 5.816237 6.863622 8.427884 6.311725 3.970327 47 H 5.433846 7.013341 8.901915 7.516217 5.117616 48 H 6.732685 8.112857 9.909472 8.021017 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458498 6.095854 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842367 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371687931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827778199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2298 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003224 -0.000002045 2 9 -0.000000448 -0.000001521 -0.000000859 3 9 0.000002339 0.000003044 0.000001455 4 8 0.000000712 0.000000781 0.000000479 5 7 -0.000002065 0.000000623 0.000001011 6 7 -0.000002506 0.000001719 0.000001584 7 7 -0.000002834 0.000002385 0.000002234 8 7 0.000000468 -0.000000943 -0.000000778 9 7 0.000000002 0.000001662 0.000001148 10 6 -0.000002740 0.000002212 0.000002268 11 6 -0.000002621 0.000001258 0.000001499 12 6 -0.000001388 -0.000000260 0.000000068 13 6 0.000000067 -0.000000101 -0.000000112 14 6 0.000000842 -0.000001201 -0.000001131 15 6 0.000002421 -0.000001114 -0.000001339 16 6 0.000000396 -0.000001784 -0.000001210 17 6 -0.000000381 -0.000002783 -0.000001764 18 6 -0.000000078 -0.000001629 -0.000001040 19 6 -0.000000123 0.000001211 0.000000680 20 6 -0.000000061 -0.000000871 -0.000000637 21 6 -0.000000819 -0.000001404 -0.000000658 22 6 -0.000000826 -0.000000720 -0.000000263 23 6 0.000000019 0.000000414 0.000000314 24 6 0.000000755 0.000000936 0.000000508 25 6 0.000000756 0.000000299 0.000000001 26 6 0.000000571 0.000000298 0.000000046 27 6 0.000001254 0.000001505 0.000000734 28 6 0.000001640 0.000001925 0.000000845 29 6 0.000001282 0.000001189 0.000000477 30 6 0.000000548 0.000000032 -0.000000096 31 6 0.000000255 -0.000000418 -0.000000314 32 1 -0.000003117 0.000003155 0.000002871 33 1 -0.000002325 0.000000902 0.000001136 34 1 0.000000630 0.000000486 0.000000138 35 1 0.000000409 -0.000001995 -0.000001422 36 1 -0.000000818 -0.000003463 -0.000002134 37 1 -0.000001471 -0.000002280 -0.000001134 38 1 -0.000001444 -0.000001097 -0.000000386 39 1 0.000001354 0.000001862 0.000000890 40 1 0.000001356 0.000000654 0.000000112 41 1 0.000001591 0.000002096 0.000001002 42 1 0.000001567 0.000001551 0.000000636 43 1 0.000000270 -0.000000573 -0.000000443 44 1 -0.000001909 -0.000001034 -0.000000199 45 1 -0.000001801 -0.000000722 -0.000000075 46 1 0.000002890 -0.000000345 -0.000000923 47 1 0.000002905 -0.000001899 -0.000001963 48 1 0.000002788 -0.000000819 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 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= 3.18D-12 DEPred=-6.70D-12 R=-4.75D-01 Trust test=-4.75D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.17318338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.659907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794026 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048728 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101074 6 7 0 2.099157 10.864258 5.943966 7 7 0 2.720113 12.465424 4.470025 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274204 11.918044 10 6 0 3.051926 11.679430 5.526762 11 6 0 1.474362 12.097748 4.227889 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017583 4.745699 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051705 22 6 0 0.858093 5.860017 10.892431 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254312 5.359006 8.967168 25 6 0 1.297615 5.920761 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711738 6.008383 33 1 0 0.825637 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985690 6.857056 10.482778 38 1 0 0.698367 5.840189 11.965564 39 1 0 3.167652 4.944081 8.553197 40 1 0 1.457879 5.943479 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966642 -0.887197 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283425 10.075676 6.173361 46 1 0 -0.493029 6.482795 3.647100 47 1 0 -2.268690 6.487756 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869599 5.494341 2.822012 0.000000 6 N 5.903546 5.169919 6.066648 3.049076 1.349048 7 N 7.600614 5.291532 5.338550 4.400522 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341734 9 N 9.345731 12.620654 13.038710 8.928112 10.060438 10 C 7.186171 5.817393 5.932493 3.982868 2.080086 11 C 6.561675 3.987720 5.025052 3.737046 1.345318 12 C 4.052626 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866504 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505859 12.148089 7.894877 9.063118 20 C 3.980493 7.581794 9.431818 4.690863 5.974305 21 C 4.701271 8.664648 10.770027 6.003689 6.946043 22 C 6.075833 9.885873 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900948 24 C 6.290486 9.250085 9.833359 5.536751 7.061146 25 C 4.973159 7.935798 8.917143 4.407169 6.050372 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976567 6.891716 6.553121 4.702677 3.121997 33 H 6.739751 3.371366 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785043 37 H 4.427606 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.746999 12.588997 7.901563 8.687692 39 H 7.115989 9.694364 9.672128 5.731785 7.401211 40 H 4.910689 7.321569 7.925042 3.572332 5.577197 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115161 2.312180 6.119311 3.364116 2.073144 45 H 3.468120 3.841206 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540259 2.598877 5.137939 47 H 3.519450 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058887 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811653 0.000000 11 C 2.203812 1.321254 5.611513 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157886 10.329809 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975130 7.989154 2.304894 7.760506 7.295620 18 C 5.184260 7.302426 1.376093 6.856753 6.486257 19 C 8.127959 10.255578 6.472094 1.163149 8.968470 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433614 8.692755 3.724316 4.831485 7.614248 22 C 7.146326 9.399246 4.867690 3.508779 8.213943 23 C 7.079882 9.276812 5.075494 2.592391 8.043686 24 C 6.282644 8.422734 4.238721 3.510132 7.240189 25 C 5.466500 7.634816 2.858026 4.833092 6.560822 26 C 3.970479 4.236544 4.396730 11.259696 4.553496 27 C 4.302740 4.256872 5.161151 11.412798 4.605523 28 C 5.370641 4.787571 6.516201 12.722895 5.422550 29 C 6.071529 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664541 13.701314 6.079300 31 C 4.860596 4.753977 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310786 9.501729 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959846 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837849 8.880970 3.348658 7.721341 8.147732 37 H 6.795202 9.018868 4.065621 5.637397 8.007480 38 H 7.966375 10.206092 5.828414 3.488495 9.005229 39 H 6.557307 8.569901 4.881160 3.491465 7.384960 40 H 5.086944 7.131007 2.510437 5.649563 6.148284 41 H 4.084764 4.315099 4.907273 10.598838 4.391768 42 H 7.009729 5.978383 8.265160 14.817331 6.928570 43 H 6.645926 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585001 6.840565 2.961151 9.583724 6.565428 47 H 6.613383 7.834643 3.474054 10.542411 7.680086 48 H 6.031490 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158655 4.731511 4.782190 3.914760 4.692838 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259308 8.881903 8.854027 8.890794 9.230503 20 C 7.305624 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524676 7.324618 7.873633 23 C 9.148674 7.595587 7.557666 7.515908 7.905022 24 C 8.275248 6.769640 6.534993 6.570471 6.833009 25 C 7.311247 5.579254 5.285946 5.210501 5.525366 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425913 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077956 5.685117 5.841079 4.953382 5.698569 37 H 8.522931 6.465610 6.754539 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859733 39 H 8.529389 7.239247 6.882674 7.046282 7.166820 40 H 6.775822 5.112833 4.579426 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112516 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899962 7.000932 8.754348 7.067395 33 H 5.678766 7.567944 7.152582 11.175940 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762132 8.637900 13.545658 9.826044 44 H 3.364407 5.084674 4.956136 9.801100 6.064948 45 H 2.554750 3.868032 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521414 5.053214 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653592 27 C 8.631967 9.526700 9.276598 8.065693 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823547 8.251838 7.974940 7.226928 6.743101 33 H 9.005253 9.959596 10.014574 9.120692 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959405 8.577511 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250623 11.211189 9.959051 44 H 7.010636 8.165492 8.485959 7.726759 6.498285 45 H 5.331491 6.429967 6.739191 6.040898 4.859244 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214707 7.003713 7.075298 33 H 3.018907 3.481520 3.849924 3.845895 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273255 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911318 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826835 8.702811 8.494188 5.181380 5.218363 37 H 9.080466 8.285101 9.183358 5.565414 6.814443 38 H 10.967220 8.999716 10.797574 6.948136 8.936906 39 H 9.378622 7.280343 9.397986 4.963877 8.061433 40 H 7.076264 6.399051 7.495907 2.707370 5.603930 41 H 3.371094 5.068173 4.058589 3.174318 4.530463 42 H 3.392060 7.764022 4.608198 6.933762 6.070016 43 H 2.137565 7.881427 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518946 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737218 9.999350 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504236 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191330 44 H 5.971074 7.013185 8.966914 8.252862 6.073580 45 H 4.767251 5.424368 7.242436 6.626223 4.571457 46 H 5.816236 6.863620 8.427883 6.311736 3.970341 47 H 5.433840 7.013329 8.901906 7.516230 5.117633 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372233136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828323545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2499 510. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000177 -0.000003216 -0.000002095 2 9 -0.000000481 -0.000001523 -0.000000930 3 9 0.000002314 0.000003057 0.000001451 4 8 0.000000659 0.000000908 0.000000319 5 7 -0.000002198 0.000000886 0.000001033 6 7 -0.000002217 0.000001195 0.000001489 7 7 -0.000002978 0.000002292 0.000002287 8 7 0.000000409 -0.000001023 -0.000000772 9 7 -0.000000023 0.000001700 0.000001126 10 6 -0.000002936 0.000002585 0.000002286 11 6 -0.000002268 0.000001254 0.000001372 12 6 -0.000001560 -0.000000444 0.000000176 13 6 0.000000256 -0.000000094 -0.000000110 14 6 0.000000809 -0.000001376 -0.000000983 15 6 0.000002478 -0.000001045 -0.000001290 16 6 0.000000358 -0.000001652 -0.000001250 17 6 -0.000000502 -0.000002839 -0.000001751 18 6 -0.000000008 -0.000001533 -0.000001024 19 6 -0.000000111 0.000001161 0.000000682 20 6 -0.000000026 -0.000000909 -0.000000527 21 6 -0.000000832 -0.000001349 -0.000000701 22 6 -0.000000725 -0.000000751 -0.000000309 23 6 -0.000000036 0.000000456 0.000000342 24 6 0.000000732 0.000000938 0.000000506 25 6 0.000000757 0.000000233 0.000000008 26 6 0.000000611 0.000000368 0.000000110 27 6 0.000001346 0.000001510 0.000000635 28 6 0.000001625 0.000001914 0.000000895 29 6 0.000001292 0.000001203 0.000000479 30 6 0.000000593 0.000000020 -0.000000143 31 6 0.000000220 -0.000000336 -0.000000307 32 1 -0.000003183 0.000003145 0.000002840 33 1 -0.000002344 0.000000845 0.000001155 34 1 0.000000517 0.000000492 0.000000226 35 1 0.000000406 -0.000002002 -0.000001422 36 1 -0.000000795 -0.000003510 -0.000002093 37 1 -0.000001480 -0.000002230 -0.000001140 38 1 -0.000001446 -0.000001064 -0.000000374 39 1 0.000001336 0.000001834 0.000000883 40 1 0.000001334 0.000000645 0.000000081 41 1 0.000001580 0.000002097 0.000001001 42 1 0.000001556 0.000001545 0.000000652 43 1 0.000000270 -0.000000579 -0.000000453 44 1 -0.000001893 -0.000001030 -0.000000229 45 1 -0.000001787 -0.000000690 0.000000017 46 1 0.000002862 -0.000000340 -0.000000933 47 1 0.000002897 -0.000001912 -0.000001976 48 1 0.000002788 -0.000000834 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001451 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 0.000000035 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= 4.55D-13 DEPred=-6.66D-12 R=-6.83D-02 Trust test=-6.83D-02 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.59092351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.965375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023377 10.794021 2.825016 3 9 0 2.453638 9.489760 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085625 11.151011 5.101072 6 7 0 2.099160 10.864261 5.943954 7 7 0 2.720093 12.465444 4.470021 8 7 0 -0.528353 7.361658 6.474599 9 7 0 3.815256 4.274194 11.918043 10 6 0 3.051919 11.679445 5.526750 11 6 0 1.474344 12.097759 4.227890 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096052 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745690 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089178 6.422550 10.051708 22 6 0 0.858105 5.860040 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254295 5.358972 8.967165 25 6 0 1.297600 5.920729 8.135305 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341941 9.809637 0.732623 29 6 0 0.382605 10.608168 0.125783 30 6 0 -0.760668 10.930800 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019776 11.711758 6.008364 33 1 0 0.825610 12.483198 3.454287 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951517 4.121463 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985665 6.857105 10.482781 38 1 0 0.698389 5.840234 11.965569 39 1 0 3.167624 4.944023 8.553192 40 1 0 1.457853 5.943427 7.062750 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530398 10.966650 -0.887192 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972229 11.058485 4.867402 45 1 0 -0.283421 10.075671 6.173364 46 1 0 -0.493022 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344296 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494333 2.822015 0.000000 6 N 5.903548 5.169915 6.066627 3.049074 1.349048 7 N 7.600609 5.291522 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038711 8.928113 10.060448 10 C 7.186172 5.817386 5.932474 3.982874 2.080086 11 C 6.561666 3.987711 5.025052 3.737056 1.345318 12 C 4.052618 3.007534 5.792421 2.422962 1.441628 13 C 4.016799 2.879431 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744859 3.805213 5.650137 2.943411 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431819 4.690863 5.974310 21 C 4.701271 8.664639 10.770018 6.003679 6.946028 22 C 6.075833 9.885865 11.548661 6.882470 7.847675 23 C 6.760517 10.151415 11.123770 6.684769 7.900957 24 C 6.290484 9.250094 9.833370 5.536761 7.061174 25 C 4.973157 7.935807 8.917155 4.407181 6.050401 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356292 4.072519 3.683151 3.632073 32 H 7.976571 6.891709 6.553097 4.702682 3.121996 33 H 6.739737 3.371355 4.819690 4.225103 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602739 6.007182 6.785040 37 H 4.427606 8.672804 11.300077 6.506770 7.189622 38 H 6.778053 10.746987 12.588983 7.901550 8.687671 39 H 7.115987 9.694378 9.672147 5.731803 7.401254 40 H 4.910685 7.321586 7.925064 3.572359 5.577246 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363397 2.559503 4.513596 5.765325 5.376935 44 H 4.115147 2.312184 6.119312 3.364116 2.073144 45 H 3.468116 3.841212 6.736667 2.722464 2.044616 46 H 4.222898 4.648066 5.540267 2.598876 5.137940 47 H 3.519458 4.381915 6.627884 3.930627 5.937805 48 H 4.645588 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373333 0.000000 9 N 9.058903 11.125152 7.617772 0.000000 10 C 1.321489 1.358154 5.688589 9.811680 0.000000 11 C 2.203812 1.321254 5.611520 11.217242 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329804 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975136 7.989154 2.304894 7.760505 7.295626 18 C 5.184269 7.302434 1.376093 6.856753 6.486268 19 C 8.127974 10.255602 6.472093 1.163149 8.968496 20 C 5.548392 7.778885 2.454813 5.389978 6.765639 21 C 6.433605 8.692744 3.724313 4.831485 7.614242 22 C 7.146321 9.399242 4.867687 3.508779 8.213942 23 C 7.079898 9.276833 5.075493 2.592391 8.043710 24 C 6.282681 8.422780 4.238722 3.510132 7.240237 25 C 5.466538 7.634860 2.858028 4.833092 6.560869 26 C 3.970469 4.236540 4.396730 11.259697 4.553488 27 C 4.302723 4.256869 5.161152 11.412798 4.605511 28 C 5.370622 4.787563 6.516202 12.722895 5.422533 29 C 6.071512 5.271216 7.188681 13.818818 6.119094 30 C 5.841222 5.250446 6.664542 13.701314 6.079284 31 C 4.860587 4.753967 5.332191 12.487253 5.347583 32 H 2.100277 2.150284 6.310802 9.501763 1.081547 33 H 3.231305 2.149673 6.098007 12.163919 3.146041 34 H 3.220336 4.959860 1.883495 8.088090 4.327523 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880968 3.348658 7.721338 8.147737 37 H 6.795175 9.018836 4.065616 5.637398 8.007452 38 H 7.966358 10.206073 5.828411 3.488495 9.005213 39 H 6.557359 8.569968 4.881162 3.491464 7.385028 40 H 5.087002 7.131073 2.510441 5.649563 6.148353 41 H 4.084748 4.315103 4.907275 10.598838 4.391759 42 H 7.009711 5.978367 8.265161 14.817331 6.928550 43 H 6.645915 5.945720 7.426262 14.618493 6.865279 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756953 46 H 5.585000 6.840573 2.961147 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031484 6.810635 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158651 4.731505 4.782188 3.914761 4.692841 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230498 20 C 7.305630 5.296640 5.227192 4.916818 5.465513 21 C 8.280668 6.320707 6.463659 6.130267 6.765420 22 C 9.149045 7.396767 7.524668 7.324615 7.873633 23 C 9.148688 7.595587 7.557666 7.515906 7.905019 24 C 8.275283 6.769654 6.535002 6.570472 6.833002 25 C 7.311281 5.579270 5.285957 5.210503 5.525359 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179704 4.690362 3.804121 4.784726 4.699762 29 C 4.498672 5.047430 4.346545 5.135826 5.140770 30 C 4.214210 4.366170 3.844328 4.425915 4.669258 31 C 3.565255 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685110 5.841078 4.953383 5.698572 37 H 8.522896 6.465577 6.754521 6.299390 7.053929 38 H 9.981503 8.251822 8.484829 8.258918 8.859734 39 H 8.529442 7.239272 6.882690 7.046285 7.166811 40 H 6.775877 5.112864 4.579447 4.582293 4.737588 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323016 6.092461 5.430840 6.189789 6.112520 43 H 4.883182 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899972 7.000947 8.754381 7.067416 33 H 5.678763 7.567935 7.152580 11.175952 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637900 13.545658 9.826043 44 H 3.364400 5.084661 4.956127 9.801097 6.064941 45 H 2.554751 3.868027 3.482111 8.045063 4.412426 46 H 2.756352 4.800024 4.171413 8.521408 5.053210 47 H 2.703750 4.533906 4.422271 9.434095 5.598107 48 H 3.435150 5.727513 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953857 7.854237 6.653602 27 C 8.631958 9.526692 9.276598 8.065703 6.996296 28 C 10.018273 10.911240 10.636135 9.404706 8.362134 29 C 10.782669 11.776739 11.628586 10.451187 9.325328 30 C 10.267707 11.364891 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113272 9.079636 7.826279 32 H 7.823545 8.251842 7.974970 7.226985 6.743155 33 H 9.005236 9.959584 10.014584 9.120722 8.074696 34 H 5.036427 5.925829 5.772511 4.664976 3.476292 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959397 8.577511 7.315509 6.349744 42 H 11.861376 12.843069 12.665591 11.468488 10.366068 43 H 11.001870 12.151917 12.250623 11.211198 9.959060 44 H 7.010614 8.165473 8.485955 7.726769 6.498296 45 H 5.331470 6.429949 6.739188 6.040909 4.859258 46 H 6.417608 7.396498 7.258843 6.092109 4.864793 47 H 6.812399 7.961409 8.093382 7.110744 5.799120 48 H 7.819728 8.912242 8.891405 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430760 6.214685 7.003691 7.075280 33 H 3.018911 3.481531 3.849933 3.845897 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273237 9.076809 10.449918 11.100002 10.460128 38 H 9.978298 10.545608 11.931026 12.767671 12.311515 39 H 8.081010 8.106314 9.389815 10.529012 10.516401 40 H 5.844106 6.074379 7.418323 8.428373 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686417 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665500 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954923 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702821 8.494176 5.181379 5.218364 37 H 9.080447 8.285077 9.183321 5.565399 6.814436 38 H 10.967207 8.999705 10.797550 6.948125 8.936901 39 H 9.378638 7.280422 9.398033 4.963893 8.061437 40 H 7.076283 6.399126 7.495956 2.707396 5.603935 41 H 3.371094 5.068160 4.058604 3.174318 4.530464 42 H 3.392060 7.763996 4.608200 6.933762 6.070017 43 H 2.137565 7.881408 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094199 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299521 6.146614 2.623853 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737201 9.999336 7.254191 5.385854 42 H 11.086352 12.184543 13.838418 11.504253 9.449578 43 H 9.710697 11.110889 13.067706 11.483669 9.191348 44 H 5.971061 7.013149 8.966888 8.252883 6.073604 45 H 4.767245 5.424333 7.242411 6.626244 4.571486 46 H 5.816238 6.863623 8.427884 6.311724 3.970325 47 H 5.433847 7.013342 8.901916 7.516214 5.117614 48 H 6.732686 8.112857 9.909472 8.021016 5.636708 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842367 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372148802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828239050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2258 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003224 -0.000002050 2 9 -0.000000450 -0.000001518 -0.000000860 3 9 0.000002339 0.000003044 0.000001456 4 8 0.000000708 0.000000778 0.000000476 5 7 -0.000002038 0.000000618 0.000000990 6 7 -0.000002512 0.000001740 0.000001614 7 7 -0.000002849 0.000002375 0.000002218 8 7 0.000000465 -0.000000941 -0.000000766 9 7 0.000000005 0.000001659 0.000001151 10 6 -0.000002731 0.000002189 0.000002271 11 6 -0.000002644 0.000001285 0.000001503 12 6 -0.000001387 -0.000000259 0.000000065 13 6 0.000000058 -0.000000108 -0.000000109 14 6 0.000000841 -0.000001197 -0.000001131 15 6 0.000002417 -0.000001114 -0.000001340 16 6 0.000000395 -0.000001787 -0.000001212 17 6 -0.000000366 -0.000002782 -0.000001767 18 6 -0.000000069 -0.000001641 -0.000001029 19 6 -0.000000059 0.000001175 0.000000737 20 6 -0.000000070 -0.000000864 -0.000000647 21 6 -0.000000837 -0.000001396 -0.000000671 22 6 -0.000000888 -0.000000691 -0.000000244 23 6 0.000000026 0.000000409 0.000000318 24 6 0.000000756 0.000000943 0.000000439 25 6 0.000000743 0.000000310 -0.000000014 26 6 0.000000574 0.000000293 0.000000044 27 6 0.000001250 0.000001505 0.000000736 28 6 0.000001639 0.000001926 0.000000845 29 6 0.000001282 0.000001188 0.000000478 30 6 0.000000547 0.000000033 -0.000000094 31 6 0.000000258 -0.000000421 -0.000000319 32 1 -0.000003114 0.000003155 0.000002872 33 1 -0.000002317 0.000000901 0.000001143 34 1 0.000000632 0.000000490 0.000000131 35 1 0.000000413 -0.000001997 -0.000001421 36 1 -0.000000818 -0.000003462 -0.000002134 37 1 -0.000001466 -0.000002285 -0.000001137 38 1 -0.000001446 -0.000001099 -0.000000373 39 1 0.000001365 0.000001859 0.000000887 40 1 0.000001355 0.000000654 0.000000120 41 1 0.000001592 0.000002096 0.000001003 42 1 0.000001567 0.000001551 0.000000636 43 1 0.000000271 -0.000000573 -0.000000442 44 1 -0.000001906 -0.000001035 -0.000000196 45 1 -0.000001800 -0.000000720 -0.000000077 46 1 0.000002892 -0.000000345 -0.000000923 47 1 0.000002906 -0.000001898 -0.000001963 48 1 0.000002788 -0.000000819 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001452 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 0.000000035 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= 4.27D-11 DEPred=-7.97D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.61235653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.039022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023376 10.794026 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151008 5.101074 6 7 0 2.099156 10.864259 5.943967 7 7 0 2.720113 12.465424 4.470025 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274203 11.918044 10 6 0 3.051926 11.679430 5.526763 11 6 0 1.474362 12.097748 4.227889 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373738 7.096057 3.443590 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017583 4.745699 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051705 22 6 0 0.858094 5.860017 10.892431 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254312 5.359006 8.967168 25 6 0 1.297615 5.920760 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019779 11.711739 6.008384 33 1 0 0.825637 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739455 7.102572 8.976082 37 1 0 -0.985690 6.857056 10.482778 38 1 0 0.698367 5.840189 11.965564 39 1 0 3.167651 4.944080 8.553197 40 1 0 1.457879 5.943478 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283426 10.075676 6.173361 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494342 2.822011 0.000000 6 N 5.903545 5.169919 6.066648 3.049076 1.349048 7 N 7.600613 5.291532 5.338550 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928112 10.060438 10 C 7.186170 5.817393 5.932493 3.982867 2.080086 11 C 6.561674 3.987720 5.025052 3.737045 1.345318 12 C 4.052625 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945673 5.866504 18 C 2.542094 6.307698 8.759632 4.032415 5.282367 19 C 8.185282 11.505859 12.148088 7.894877 9.063118 20 C 3.980493 7.581794 9.431818 4.690863 5.974305 21 C 4.701271 8.664648 10.770027 6.003689 6.946043 22 C 6.075833 9.885873 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900948 24 C 6.290486 9.250086 9.833359 5.536751 7.061147 25 C 4.973159 7.935799 8.917143 4.407169 6.050373 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922778 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976566 6.891716 6.553122 4.702677 3.121997 33 H 6.739751 3.371367 4.819677 4.225090 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209383 10.602737 6.007183 6.785042 37 H 4.427606 8.672822 11.300093 6.506787 7.189654 38 H 6.778053 10.746999 12.588997 7.901563 8.687692 39 H 7.115989 9.694364 9.672127 5.731785 7.401211 40 H 4.910689 7.321570 7.925042 3.572332 5.577198 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115161 2.312180 6.119311 3.364116 2.073144 45 H 3.468119 3.841206 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598877 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058887 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811653 0.000000 11 C 2.203812 1.321254 5.611513 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687488 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975129 7.989153 2.304894 7.760506 7.295619 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127959 10.255578 6.472094 1.163149 8.968470 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433613 8.692754 3.724316 4.831485 7.614248 22 C 7.146325 9.399245 4.867690 3.508779 8.213943 23 C 7.079882 9.276811 5.075494 2.592391 8.043686 24 C 6.282645 8.422734 4.238721 3.510132 7.240189 25 C 5.466500 7.634816 2.858026 4.833092 6.560822 26 C 3.970480 4.236544 4.396730 11.259696 4.553496 27 C 4.302740 4.256872 5.161150 11.412797 4.605524 28 C 5.370642 4.787571 6.516201 12.722894 5.422551 29 C 6.071529 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664541 13.701314 6.079301 31 C 4.860597 4.753978 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501728 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959846 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837848 8.880969 3.348658 7.721341 8.147730 37 H 6.795201 9.018867 4.065621 5.637397 8.007479 38 H 7.966374 10.206091 5.828414 3.488495 9.005228 39 H 6.557307 8.569901 4.881160 3.491465 7.384960 40 H 5.086945 7.131007 2.510437 5.649563 6.148284 41 H 4.084764 4.315099 4.907273 10.598838 4.391768 42 H 7.009730 5.978383 8.265160 14.817331 6.928571 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585001 6.840565 2.961151 9.583723 6.565428 47 H 6.613383 7.834643 3.474054 10.542410 7.680086 48 H 6.031491 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158655 4.731511 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259308 8.881903 8.854027 8.890794 9.230502 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524676 7.324618 7.873633 23 C 9.148674 7.595588 7.557667 7.515908 7.905022 24 C 8.275248 6.769641 6.534993 6.570471 6.833008 25 C 7.311248 5.579254 5.285946 5.210501 5.525366 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425913 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077956 5.685117 5.841079 4.953382 5.698569 37 H 8.522931 6.465609 6.754539 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859733 39 H 8.529390 7.239248 6.882674 7.046282 7.166820 40 H 6.775823 5.112834 4.579426 4.582289 4.737599 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112516 43 H 4.883194 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742780 7.899961 7.000931 8.754348 7.067394 33 H 5.678766 7.567944 7.152582 11.175940 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508795 8.762132 8.637900 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064948 45 H 2.554750 3.868032 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653592 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823546 8.251837 7.974939 7.226928 6.743101 33 H 9.005253 9.959596 10.014574 9.120692 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577511 7.315498 6.349731 42 H 11.861386 12.843077 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726760 6.498285 45 H 5.331491 6.429967 6.739192 6.040898 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110754 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214707 7.003714 7.075299 33 H 3.018907 3.481519 3.849923 3.845895 3.420917 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291977 9.588566 10.018196 9.197051 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844086 6.074357 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911318 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826835 8.702809 8.494187 5.181380 5.218363 37 H 9.080466 8.285099 9.183358 5.565414 6.814443 38 H 10.967220 8.999715 10.797574 6.948136 8.936906 39 H 9.378622 7.280344 9.397986 4.963878 8.061433 40 H 7.076264 6.399052 7.495907 2.707370 5.603930 41 H 3.371094 5.068173 4.058589 3.174318 4.530463 42 H 3.392060 7.764022 4.608198 6.933762 6.070016 43 H 2.137565 7.881427 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504236 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191330 44 H 5.971073 7.013185 8.966914 8.252863 6.073580 45 H 4.767250 5.424368 7.242436 6.626223 4.571458 46 H 5.816236 6.863620 8.427883 6.311736 3.970340 47 H 5.433841 7.013329 8.901906 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372370966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828461377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000003215 -0.000002092 2 9 -0.000000482 -0.000001525 -0.000000927 3 9 0.000002311 0.000003058 0.000001452 4 8 0.000000662 0.000000910 0.000000317 5 7 -0.000002232 0.000000897 0.000001038 6 7 -0.000002191 0.000001160 0.000001482 7 7 -0.000002990 0.000002286 0.000002305 8 7 0.000000407 -0.000001037 -0.000000742 9 7 -0.000000079 0.000001735 0.000001075 10 6 -0.000002944 0.000002618 0.000002274 11 6 -0.000002220 0.000001252 0.000001360 12 6 -0.000001573 -0.000000459 0.000000179 13 6 0.000000271 -0.000000093 -0.000000109 14 6 0.000000808 -0.000001380 -0.000000984 15 6 0.000002481 -0.000001042 -0.000001287 16 6 0.000000363 -0.000001648 -0.000001247 17 6 -0.000000488 -0.000002847 -0.000001750 18 6 0.000000004 -0.000001528 -0.000001032 19 6 0.000000192 0.000000980 0.000000948 20 6 -0.000000032 -0.000000910 -0.000000516 21 6 -0.000000847 -0.000001331 -0.000000779 22 6 -0.000000897 -0.000000670 -0.000000252 23 6 -0.000000147 0.000000521 0.000000250 24 6 0.000000746 0.000000952 0.000000304 25 6 0.000000689 0.000000263 0.000000007 26 6 0.000000604 0.000000377 0.000000116 27 6 0.000001358 0.000001510 0.000000624 28 6 0.000001625 0.000001914 0.000000893 29 6 0.000001291 0.000001203 0.000000481 30 6 0.000000599 0.000000019 -0.000000150 31 6 0.000000216 -0.000000330 -0.000000307 32 1 -0.000003189 0.000003144 0.000002838 33 1 -0.000002349 0.000000841 0.000001153 34 1 0.000000514 0.000000489 0.000000235 35 1 0.000000400 -0.000001997 -0.000001424 36 1 -0.000000791 -0.000003510 -0.000002098 37 1 -0.000001465 -0.000002237 -0.000001133 38 1 -0.000001425 -0.000001077 -0.000000332 39 1 0.000001378 0.000001811 0.000000895 40 1 0.000001343 0.000000639 0.000000094 41 1 0.000001580 0.000002096 0.000001002 42 1 0.000001556 0.000001544 0.000000653 43 1 0.000000270 -0.000000579 -0.000000452 44 1 -0.000001897 -0.000001026 -0.000000236 45 1 -0.000001788 -0.000000691 0.000000024 46 1 0.000002861 -0.000000340 -0.000000932 47 1 0.000002895 -0.000001912 -0.000001976 48 1 0.000002788 -0.000000833 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000042 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= -6.55D-11 DEPred=-8.04D-12 R= 8.15D+00 Trust test= 8.15D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.24747072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.572954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701043 2 9 0 -2.023377 10.794020 2.825015 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943954 7 7 0 2.720091 12.465445 4.470021 8 7 0 -0.528353 7.361657 6.474599 9 7 0 3.815256 4.274192 11.918043 10 6 0 3.051918 11.679446 5.526750 11 6 0 1.474342 12.097760 4.227890 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318524 4.368459 15 6 0 -1.373731 7.096052 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089176 6.422552 10.051708 22 6 0 0.858106 5.860042 10.892434 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254294 5.358969 8.967165 25 6 0 1.297599 5.920726 8.135305 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608168 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019775 11.711759 6.008364 33 1 0 0.825609 12.483199 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985663 6.857110 10.482782 38 1 0 0.698392 5.840238 11.965569 39 1 0 3.167621 4.944017 8.553192 40 1 0 1.457851 5.943422 7.062749 41 1 0 1.969177 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972230 11.058484 4.867402 45 1 0 -0.283421 10.075671 6.173364 46 1 0 -0.493021 6.482791 3.647103 47 1 0 -2.268683 6.487749 3.597695 48 1 0 -1.344295 7.409089 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869595 5.494333 2.822015 0.000000 6 N 5.903548 5.169915 6.066626 3.049074 1.349048 7 N 7.600608 5.291521 5.338543 4.400534 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620656 13.038711 8.928113 10.060449 10 C 7.186171 5.817385 5.932473 3.982874 2.080086 11 C 6.561665 3.987710 5.025052 3.737057 1.345318 12 C 4.052617 3.007534 5.792420 2.422962 1.441628 13 C 4.016799 2.879431 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945672 5.866501 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063129 20 C 3.980492 7.581793 9.431819 4.690863 5.974310 21 C 4.701271 8.664638 10.770017 6.003678 6.946026 22 C 6.075833 9.885865 11.548661 6.882469 7.847674 23 C 6.760517 10.151415 11.123770 6.684769 7.900957 24 C 6.290484 9.250094 9.833371 5.536762 7.061177 25 C 4.973156 7.935808 8.917156 4.407183 6.050404 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356292 4.072519 3.683151 3.632072 32 H 7.976570 6.891708 6.553096 4.702683 3.121996 33 H 6.739735 3.371354 4.819690 4.225104 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602739 6.007182 6.785039 37 H 4.427606 8.672802 11.300075 6.506768 7.189619 38 H 6.778054 10.746986 12.588982 7.901549 8.687668 39 H 7.115987 9.694380 9.672149 5.731805 7.401258 40 H 4.910685 7.321587 7.925066 3.572361 5.577250 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115146 2.312184 6.119312 3.364116 2.073144 45 H 3.468115 3.841212 6.736667 2.722464 2.044616 46 H 4.222898 4.648066 5.540267 2.598876 5.137940 47 H 3.519459 4.381915 6.627885 3.930627 5.937805 48 H 4.645588 3.478849 4.927518 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373333 0.000000 9 N 9.058905 11.125154 7.617773 0.000000 10 C 1.321489 1.358154 5.688590 9.811682 0.000000 11 C 2.203812 1.321254 5.611520 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329803 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975135 7.989153 2.304894 7.760505 7.295626 18 C 5.184269 7.302434 1.376093 6.856753 6.486268 19 C 8.127976 10.255604 6.472093 1.163149 8.968498 20 C 5.548393 7.778885 2.454813 5.389979 6.765640 21 C 6.433603 8.692743 3.724312 4.831485 7.614240 22 C 7.146320 9.399241 4.867687 3.508779 8.213941 23 C 7.079899 9.276835 5.075493 2.592392 8.043712 24 C 6.282685 8.422784 4.238722 3.510132 7.240241 25 C 5.466541 7.634864 2.858028 4.833092 6.560873 26 C 3.970468 4.236540 4.396731 11.259697 4.553487 27 C 4.302723 4.256869 5.161152 11.412798 4.605511 28 C 5.370621 4.787562 6.516202 12.722895 5.422532 29 C 6.071511 5.271215 7.188681 13.818818 6.119093 30 C 5.841222 5.250446 6.664542 13.701314 6.079283 31 C 4.860586 4.753967 5.332191 12.487253 5.347583 32 H 2.100277 2.150284 6.310803 9.501765 1.081547 33 H 3.231305 2.149673 6.098007 12.163920 3.146041 34 H 3.220337 4.959861 1.883495 8.088090 4.327523 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880967 3.348658 7.721338 8.147736 37 H 6.795172 9.018832 4.065615 5.637399 8.007448 38 H 7.966355 10.206071 5.828410 3.488496 9.005211 39 H 6.557365 8.569974 4.881163 3.491464 7.385035 40 H 5.087008 7.131079 2.510441 5.649563 6.148359 41 H 4.084747 4.315102 4.907275 10.598839 4.391758 42 H 7.009710 5.978366 8.265161 14.817332 6.928548 43 H 6.645914 5.945719 7.426262 14.618494 6.865278 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840574 2.961147 9.583716 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031484 6.810635 4.159025 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158650 4.731504 4.782188 3.914761 4.692842 18 C 6.609501 4.329692 4.227927 3.662465 4.346791 19 C 10.259325 8.881903 8.854027 8.890793 9.230498 20 C 7.305631 5.296640 5.227192 4.916817 5.465513 21 C 8.280666 6.320705 6.463658 6.130267 6.765420 22 C 9.149044 7.396766 7.524667 7.324615 7.873633 23 C 9.148689 7.595587 7.557666 7.515906 7.905018 24 C 8.275286 6.769656 6.535003 6.570473 6.833001 25 C 7.311284 5.579271 5.285958 5.210503 5.525358 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689085 28 C 4.179704 4.690362 3.804121 4.784726 4.699762 29 C 4.498672 5.047430 4.346545 5.135826 5.140770 30 C 4.214209 4.366170 3.844328 4.425915 4.669258 31 C 3.565255 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338195 2.656878 1.921419 2.480037 3.058309 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522893 6.465574 6.754519 6.299389 7.053929 38 H 9.981500 8.251820 8.484828 8.258918 8.859734 39 H 8.529447 7.239275 6.882691 7.046286 7.166810 40 H 6.775882 5.112868 4.579450 4.582294 4.737587 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323016 6.092461 5.430840 6.189790 6.112521 43 H 4.883181 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216407 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742789 7.899972 7.000947 8.754384 7.067417 33 H 5.678762 7.567933 7.152580 11.175953 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364399 5.084660 4.956126 9.801098 6.064941 45 H 2.554750 3.868026 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521408 5.053210 47 H 2.703751 4.533906 4.422271 9.434095 5.598107 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002729 8.953857 7.854238 6.653603 27 C 8.631957 9.526691 9.276599 8.065704 6.996298 28 C 10.018272 10.911239 10.636135 9.404707 8.362135 29 C 10.782668 11.776738 11.628586 10.451188 9.325329 30 C 10.267706 11.364891 11.380584 10.295886 9.077250 31 C 8.911577 10.035198 10.113273 9.079637 7.826280 32 H 7.823543 8.251841 7.974972 7.226989 6.743159 33 H 9.005234 9.959583 10.014585 9.120725 8.074699 34 H 5.036426 5.925828 5.772511 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939959 4.261303 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959396 8.577511 7.315510 6.349745 42 H 11.861375 12.843068 12.665591 11.468489 10.366069 43 H 11.001869 12.151916 12.250624 11.211198 9.959061 44 H 7.010612 8.165472 8.485955 7.726771 6.498297 45 H 5.331469 6.429948 6.739188 6.040910 4.859259 46 H 6.417608 7.396498 7.258842 6.092108 4.864792 47 H 6.812399 7.961409 8.093382 7.110743 5.799119 48 H 7.819727 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430759 6.214684 7.003689 7.075279 33 H 3.018911 3.481531 3.849933 3.845897 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273235 9.076808 10.449916 11.100000 10.460126 38 H 9.978297 10.545606 11.931025 12.767670 12.311514 39 H 8.081012 8.106316 9.389816 10.529013 10.516403 40 H 5.844108 6.074381 7.418326 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954924 4.911330 0.000000 35 H 2.820579 7.100367 4.726615 3.485011 0.000000 36 H 7.826833 8.702820 8.494175 5.181378 5.218364 37 H 9.080446 8.285073 9.183317 5.565397 6.814436 38 H 10.967206 8.999702 10.797548 6.948124 8.936901 39 H 9.378640 7.280429 9.398038 4.963895 8.061438 40 H 7.076284 6.399133 7.495960 2.707399 5.603935 41 H 3.371094 5.068159 4.058604 3.174318 4.530464 42 H 3.392060 7.763995 4.608199 6.933762 6.070017 43 H 2.137565 7.881407 3.954685 6.553470 4.571054 44 H 2.792006 5.162236 2.694240 3.639104 2.571642 45 H 4.094199 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299521 6.146614 2.623853 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737200 9.999335 7.254193 5.385856 42 H 11.086352 12.184541 13.838417 11.504255 9.449580 43 H 9.710696 11.110887 13.067705 11.483671 9.191349 44 H 5.971060 7.013146 8.966886 8.252885 6.073607 45 H 4.767244 5.424330 7.242409 6.626246 4.571490 46 H 5.816238 6.863623 8.427884 6.311722 3.970323 47 H 5.433848 7.013343 8.901917 7.516213 5.117611 48 H 6.732686 8.112857 9.909472 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842367 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372053010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828143235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1101 581. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003224 -0.000002051 2 9 -0.000000450 -0.000001515 -0.000000861 3 9 0.000002341 0.000003043 0.000001455 4 8 0.000000707 0.000000777 0.000000476 5 7 -0.000002007 0.000000596 0.000000979 6 7 -0.000002536 0.000001779 0.000001625 7 7 -0.000002837 0.000002377 0.000002203 8 7 0.000000458 -0.000000932 -0.000000772 9 7 0.000000013 0.000001653 0.000001158 10 6 -0.000002724 0.000002158 0.000002277 11 6 -0.000002683 0.000001297 0.000001522 12 6 -0.000001375 -0.000000251 0.000000060 13 6 0.000000050 -0.000000106 -0.000000109 14 6 0.000000842 -0.000001195 -0.000001134 15 6 0.000002417 -0.000001118 -0.000001341 16 6 0.000000406 -0.000001792 -0.000001214 17 6 -0.000000368 -0.000002779 -0.000001761 18 6 -0.000000068 -0.000001643 -0.000001041 19 6 -0.000000165 0.000001240 0.000000644 20 6 -0.000000062 -0.000000867 -0.000000644 21 6 -0.000000814 -0.000001411 -0.000000660 22 6 -0.000000811 -0.000000729 -0.000000266 23 6 0.000000033 0.000000405 0.000000320 24 6 0.000000753 0.000000936 0.000000530 25 6 0.000000757 0.000000303 0.000000009 26 6 0.000000577 0.000000289 0.000000041 27 6 0.000001241 0.000001505 0.000000745 28 6 0.000001641 0.000001924 0.000000845 29 6 0.000001282 0.000001189 0.000000477 30 6 0.000000542 0.000000034 -0.000000090 31 6 0.000000264 -0.000000429 -0.000000317 32 1 -0.000003108 0.000003155 0.000002874 33 1 -0.000002316 0.000000904 0.000001141 34 1 0.000000632 0.000000491 0.000000127 35 1 0.000000414 -0.000001999 -0.000001419 36 1 -0.000000823 -0.000003462 -0.000002131 37 1 -0.000001474 -0.000002284 -0.000001133 38 1 -0.000001447 -0.000001099 -0.000000391 39 1 0.000001351 0.000001868 0.000000891 40 1 0.000001357 0.000000655 0.000000115 41 1 0.000001591 0.000002096 0.000001002 42 1 0.000001567 0.000001552 0.000000634 43 1 0.000000271 -0.000000573 -0.000000442 44 1 -0.000001903 -0.000001036 -0.000000193 45 1 -0.000001799 -0.000000719 -0.000000083 46 1 0.000002891 -0.000000344 -0.000000923 47 1 0.000002906 -0.000001898 -0.000001963 48 1 0.000002788 -0.000000819 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001452 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 0.000000040 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= 2.68D-11 DEPred=-9.57D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.31617599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.988564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701043 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101074 6 7 0 2.099156 10.864259 5.943968 7 7 0 2.720113 12.465423 4.470025 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274203 11.918043 10 6 0 3.051925 11.679430 5.526764 11 6 0 1.474362 12.097747 4.227889 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373738 7.096057 3.443590 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017583 4.745699 11.214966 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254312 5.359006 8.967168 25 6 0 1.297615 5.920761 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019779 11.711738 6.008385 33 1 0 0.825638 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976082 37 1 0 -0.985690 6.857055 10.482778 38 1 0 0.698367 5.840189 11.965564 39 1 0 3.167652 4.944080 8.553197 40 1 0 1.457879 5.943479 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283426 10.075677 6.173361 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494342 2.822011 0.000000 6 N 5.903544 5.169919 6.066649 3.049077 1.349048 7 N 7.600613 5.291533 5.338550 4.400521 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928113 10.060438 10 C 7.186169 5.817393 5.932494 3.982867 2.080086 11 C 6.561674 3.987721 5.025052 3.737045 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759632 4.032415 5.282366 19 C 8.185282 11.505859 12.148088 7.894877 9.063118 20 C 3.980493 7.581794 9.431818 4.690863 5.974304 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885873 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900948 24 C 6.290486 9.250086 9.833358 5.536751 7.061146 25 C 4.973159 7.935799 8.917143 4.407169 6.050372 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922778 2.347202 3.613452 4.795263 4.638896 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976565 6.891717 6.553123 4.702677 3.121997 33 H 6.739751 3.371367 4.819676 4.225090 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209383 10.602737 6.007183 6.785041 37 H 4.427606 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.747000 12.588997 7.901563 8.687692 39 H 7.115989 9.694364 9.672127 5.731785 7.401211 40 H 4.910689 7.321569 7.925042 3.572332 5.577197 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115161 2.312180 6.119311 3.364116 2.073144 45 H 3.468119 3.841206 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598877 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058887 11.125125 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811652 0.000000 11 C 2.203812 1.321254 5.611513 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975128 7.989152 2.304894 7.760506 7.295618 18 C 5.184259 7.302425 1.376093 6.856753 6.486255 19 C 8.127958 10.255577 6.472094 1.163149 8.968469 20 C 5.548379 7.778870 2.454813 5.389979 6.765621 21 C 6.433613 8.692754 3.724316 4.831485 7.614247 22 C 7.146325 9.399245 4.867690 3.508779 8.213942 23 C 7.079882 9.276811 5.075494 2.592391 8.043685 24 C 6.282644 8.422733 4.238721 3.510132 7.240188 25 C 5.466499 7.634815 2.858026 4.833092 6.560821 26 C 3.970480 4.236544 4.396730 11.259697 4.553497 27 C 4.302741 4.256872 5.161150 11.412797 4.605524 28 C 5.370643 4.787572 6.516201 12.722894 5.422551 29 C 6.071530 5.271231 7.188680 13.818817 6.119114 30 C 5.841237 5.250462 6.664541 13.701314 6.079301 31 C 4.860597 4.753978 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501727 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959845 1.883494 8.088090 4.327511 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837847 8.880968 3.348658 7.721341 8.147729 37 H 6.795201 9.018867 4.065621 5.637397 8.007478 38 H 7.966374 10.206091 5.828414 3.488495 9.005227 39 H 6.557307 8.569900 4.881160 3.491465 7.384959 40 H 5.086944 7.131006 2.510436 5.649563 6.148283 41 H 4.084765 4.315099 4.907273 10.598838 4.391768 42 H 7.009731 5.978384 8.265160 14.817331 6.928572 43 H 6.645928 5.945738 7.426261 14.618493 6.865296 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840564 2.961151 9.583723 6.565427 47 H 6.613383 7.834643 3.474053 10.542410 7.680086 48 H 6.031491 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259308 8.881904 8.854027 8.890794 9.230502 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524677 7.324618 7.873633 23 C 9.148674 7.595588 7.557667 7.515908 7.905022 24 C 8.275247 6.769641 6.534993 6.570471 6.833008 25 C 7.311247 5.579254 5.285946 5.210501 5.525366 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425913 4.669254 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465610 6.754540 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859732 39 H 8.529389 7.239248 6.882674 7.046282 7.166820 40 H 6.775822 5.112834 4.579426 4.582289 4.737599 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323025 6.092462 5.430839 6.189788 6.112515 43 H 4.883194 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864121 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742779 7.899960 7.000930 8.754347 7.067393 33 H 5.678766 7.567944 7.152582 11.175939 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048180 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064948 45 H 2.554750 3.868031 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653592 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823545 8.251836 7.974938 7.226927 6.743100 33 H 9.005253 9.959596 10.014574 9.120691 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726760 6.498286 45 H 5.331492 6.429967 6.739192 6.040898 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003715 7.075300 33 H 3.018906 3.481519 3.849923 3.845895 3.420917 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273255 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973353 4.161867 0.000000 34 H 4.429093 4.954911 4.911318 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826835 8.702808 8.494187 5.181380 5.218363 37 H 9.080466 8.285099 9.183359 5.565414 6.814444 38 H 10.967221 8.999714 10.797574 6.948136 8.936906 39 H 9.378622 7.280342 9.397985 4.963878 8.061433 40 H 7.076264 6.399050 7.495906 2.707370 5.603930 41 H 3.371094 5.068173 4.058588 3.174318 4.530463 42 H 3.392060 7.764024 4.608198 6.933762 6.070016 43 H 2.137565 7.881428 3.954696 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299516 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504235 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191330 44 H 5.971073 7.013186 8.966915 8.252863 6.073580 45 H 4.767249 5.424369 7.242437 6.626223 4.571458 46 H 5.816237 6.863620 8.427883 6.311736 3.970340 47 H 5.433841 7.013329 8.901906 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759807 4.397126 47 H 4.917696 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372350203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828440621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 -0.000003220 -0.000002095 2 9 -0.000000482 -0.000001529 -0.000000926 3 9 0.000002307 0.000003059 0.000001453 4 8 0.000000663 0.000000912 0.000000310 5 7 -0.000002265 0.000000922 0.000001038 6 7 -0.000002154 0.000001114 0.000001479 7 7 -0.000003013 0.000002275 0.000002322 8 7 0.000000420 -0.000001035 -0.000000775 9 7 -0.000000030 0.000001707 0.000001119 10 6 -0.000002953 0.000002657 0.000002263 11 6 -0.000002168 0.000001252 0.000001340 12 6 -0.000001595 -0.000000475 0.000000186 13 6 0.000000284 -0.000000094 -0.000000107 14 6 0.000000805 -0.000001389 -0.000000970 15 6 0.000002484 -0.000001037 -0.000001284 16 6 0.000000339 -0.000001633 -0.000001254 17 6 -0.000000522 -0.000002840 -0.000001754 18 6 -0.000000014 -0.000001520 -0.000001017 19 6 -0.000000094 0.000001146 0.000000695 20 6 -0.000000023 -0.000000914 -0.000000513 21 6 -0.000000835 -0.000001343 -0.000000701 22 6 -0.000000720 -0.000000752 -0.000000313 23 6 -0.000000048 0.000000464 0.000000342 24 6 0.000000733 0.000000938 0.000000500 25 6 0.000000761 0.000000224 0.000000006 26 6 0.000000600 0.000000385 0.000000121 27 6 0.000001369 0.000001510 0.000000613 28 6 0.000001625 0.000001915 0.000000894 29 6 0.000001290 0.000001203 0.000000482 30 6 0.000000605 0.000000018 -0.000000154 31 6 0.000000210 -0.000000322 -0.000000307 32 1 -0.000003197 0.000003142 0.000002836 33 1 -0.000002351 0.000000834 0.000001156 34 1 0.000000513 0.000000487 0.000000245 35 1 0.000000400 -0.000001996 -0.000001425 36 1 -0.000000788 -0.000003514 -0.000002093 37 1 -0.000001480 -0.000002225 -0.000001141 38 1 -0.000001445 -0.000001062 -0.000000373 39 1 0.000001336 0.000001831 0.000000882 40 1 0.000001332 0.000000645 0.000000074 41 1 0.000001579 0.000002097 0.000001002 42 1 0.000001555 0.000001543 0.000000656 43 1 0.000000270 -0.000000580 -0.000000452 44 1 -0.000001899 -0.000001024 -0.000000241 45 1 -0.000001789 -0.000000690 0.000000033 46 1 0.000002860 -0.000000340 -0.000000933 47 1 0.000002895 -0.000001912 -0.000001977 48 1 0.000002788 -0.000000834 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001451 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 0.000000043 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= 4.09D-12 DEPred=-9.99D-12 R=-4.10D-01 Trust test=-4.10D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.82435277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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=-1.141115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980042 6.701043 2 9 0 -2.023377 10.794019 2.825015 3 9 0 2.453640 9.489762 0.045731 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151012 5.101071 6 7 0 2.099160 10.864263 5.943953 7 7 0 2.720090 12.465447 4.470020 8 7 0 -0.528353 7.361657 6.474599 9 7 0 3.815255 4.274191 11.918043 10 6 0 3.051917 11.679448 5.526749 11 6 0 1.474341 12.097761 4.227890 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387690 8.318524 4.368459 15 6 0 -1.373730 7.096051 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745688 11.214965 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089175 6.422554 10.051708 22 6 0 0.858107 5.860044 10.892434 23 6 0 2.036346 5.324087 10.351616 24 6 0 2.254292 5.358966 8.967164 25 6 0 1.297597 5.920723 8.135305 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026562 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019775 11.711762 6.008363 33 1 0 0.825607 12.483200 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951516 4.121462 36 1 0 -2.739451 7.102577 8.976085 37 1 0 -0.985661 6.857114 10.482782 38 1 0 0.698394 5.840242 11.965569 39 1 0 3.167618 4.944012 8.553191 40 1 0 1.457849 5.943417 7.062749 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972230 11.058483 4.867402 45 1 0 -0.283421 10.075670 6.173364 46 1 0 -0.493021 6.482790 3.647103 47 1 0 -2.268682 6.487748 3.597695 48 1 0 -1.344294 7.409088 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410550 3.869594 5.494332 2.822015 0.000000 6 N 5.903547 5.169915 6.066624 3.049074 1.349048 7 N 7.600607 5.291520 5.338543 4.400535 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038711 8.928113 10.060450 10 C 7.186170 5.817385 5.932472 3.982875 2.080086 11 C 6.561664 3.987710 5.025051 3.737058 1.345318 12 C 4.052616 3.007534 5.792420 2.422962 1.441628 13 C 4.016799 2.879431 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945672 5.866501 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063130 20 C 3.980492 7.581793 9.431819 4.690863 5.974311 21 C 4.701271 8.664637 10.770017 6.003677 6.946025 22 C 6.075833 9.885864 11.548660 6.882468 7.847674 23 C 6.760517 10.151415 11.123770 6.684768 7.900958 24 C 6.290484 9.250095 9.833371 5.536763 7.061180 25 C 4.973156 7.935809 8.917156 4.407183 6.050407 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053948 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590263 1.356292 4.072519 3.683151 3.632072 32 H 7.976570 6.891708 6.553094 4.702683 3.121996 33 H 6.739734 3.371353 4.819691 4.225104 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602739 6.007182 6.785038 37 H 4.427607 8.672801 11.300074 6.506767 7.189616 38 H 6.778054 10.746985 12.588981 7.901548 8.687667 39 H 7.115987 9.694381 9.672150 5.731806 7.401262 40 H 4.910685 7.321588 7.925068 3.572363 5.577255 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016772 43 H 7.363396 2.559503 4.513596 5.765325 5.376934 44 H 4.115144 2.312184 6.119313 3.364116 2.073144 45 H 3.468114 3.841212 6.736667 2.722464 2.044616 46 H 4.222899 4.648066 5.540268 2.598876 5.137941 47 H 3.519461 4.381915 6.627885 3.930627 5.937805 48 H 4.645589 3.478849 4.927518 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373334 0.000000 9 N 9.058906 11.125157 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811684 0.000000 11 C 2.203812 1.321254 5.611521 11.217245 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157883 10.329802 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975135 7.989153 2.304894 7.760505 7.295626 18 C 5.184270 7.302434 1.376093 6.856753 6.486269 19 C 8.127978 10.255606 6.472093 1.163149 8.968501 20 C 5.548394 7.778886 2.454813 5.389978 6.765641 21 C 6.433603 8.692742 3.724312 4.831485 7.614240 22 C 7.146320 9.399241 4.867687 3.508779 8.213941 23 C 7.079900 9.276837 5.075493 2.592391 8.043714 24 C 6.282688 8.422788 4.238722 3.510132 7.240245 25 C 5.466545 7.634868 2.858028 4.833092 6.560877 26 C 3.970468 4.236540 4.396731 11.259697 4.553487 27 C 4.302722 4.256868 5.161152 11.412798 4.605510 28 C 5.370620 4.787561 6.516202 12.722895 5.422531 29 C 6.071509 5.271214 7.188681 13.818818 6.119092 30 C 5.841221 5.250444 6.664542 13.701314 6.079282 31 C 4.860586 4.753966 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310804 9.501768 1.081547 33 H 3.231305 2.149673 6.098007 12.163921 3.146041 34 H 3.220337 4.959862 1.883495 8.088090 4.327525 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880967 3.348658 7.721338 8.147736 37 H 6.795169 9.018830 4.065615 5.637398 8.007446 38 H 7.966354 10.206070 5.828410 3.488495 9.005210 39 H 6.557369 8.569980 4.881163 3.491464 7.385041 40 H 5.087013 7.131085 2.510442 5.649563 6.148365 41 H 4.084746 4.315103 4.907275 10.598838 4.391758 42 H 7.009709 5.978365 8.265161 14.817331 6.928547 43 H 6.645913 5.945717 7.426262 14.618493 6.865277 44 H 3.260386 3.971232 4.055445 10.893033 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.585000 6.840574 2.961146 9.583715 6.565433 47 H 6.613384 7.834646 3.474052 10.542406 7.680089 48 H 6.031484 6.810635 4.159025 11.274086 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158649 4.731503 4.782188 3.914761 4.692842 18 C 6.609502 4.329692 4.227927 3.662465 4.346791 19 C 10.259326 8.881903 8.854027 8.890792 9.230497 20 C 7.305631 5.296640 5.227192 4.916817 5.465513 21 C 8.280665 6.320704 6.463657 6.130266 6.765420 22 C 9.149044 7.396765 7.524666 7.324614 7.873632 23 C 9.148690 7.595587 7.557666 7.515906 7.905017 24 C 8.275289 6.769657 6.535004 6.570473 6.833000 25 C 7.311287 5.579273 5.285959 5.210503 5.525358 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631944 3.689085 28 C 4.179703 4.690362 3.804121 4.784726 4.699762 29 C 4.498671 5.047430 4.346545 5.135826 5.140771 30 C 4.214208 4.366170 3.844328 4.425915 4.669258 31 C 3.565254 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338196 2.656878 1.921419 2.480037 3.058309 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077948 5.685108 5.841077 4.953383 5.698573 37 H 8.522890 6.465572 6.754517 6.299389 7.053929 38 H 9.981499 8.251818 8.484827 8.258917 8.859734 39 H 8.529451 7.239277 6.882693 7.046286 7.166808 40 H 6.775887 5.112870 4.579451 4.582294 4.737585 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323015 6.092461 5.430840 6.189790 6.112521 43 H 4.883180 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216407 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742789 7.899972 7.000949 8.754387 7.067419 33 H 5.678762 7.567932 7.152580 11.175954 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364399 5.084659 4.956126 9.801098 6.064941 45 H 2.554750 3.868025 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521406 5.053209 47 H 2.703751 4.533907 4.422271 9.434094 5.598107 48 H 3.435150 5.727513 5.398276 10.192247 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002728 8.953857 7.854238 6.653604 27 C 8.631956 9.526690 9.276598 8.065705 6.996298 28 C 10.018272 10.911238 10.636135 9.404707 8.362135 29 C 10.782668 11.776737 11.628586 10.451189 9.325330 30 C 10.267705 11.364890 11.380584 10.295887 9.077251 31 C 8.911577 10.035197 10.113272 9.079637 7.826281 32 H 7.823543 8.251842 7.974975 7.226994 6.743164 33 H 9.005233 9.959582 10.014586 9.120727 8.074701 34 H 5.036425 5.925827 5.772511 4.664978 3.476294 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289398 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959395 8.577511 7.315511 6.349746 42 H 11.861375 12.843068 12.665591 11.468490 10.366070 43 H 11.001869 12.151915 12.250623 11.211199 9.959062 44 H 7.010610 8.165471 8.485955 7.726772 6.498299 45 H 5.331467 6.429947 6.739188 6.040912 4.859261 46 H 6.417608 7.396497 7.258841 6.092106 4.864790 47 H 6.812400 7.961409 8.093381 7.110742 5.799118 48 H 7.819727 8.912242 8.891404 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430759 6.214683 7.003688 7.075278 33 H 3.018911 3.481531 3.849933 3.845897 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273234 9.076806 10.449915 11.099999 10.460124 38 H 9.978296 10.545605 11.931024 12.767669 12.311513 39 H 8.081013 8.106317 9.389818 10.529015 10.516404 40 H 5.844110 6.074383 7.418327 8.428377 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686419 4.788444 5.494102 5.260596 47 H 4.010218 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954925 4.911331 0.000000 35 H 2.820579 7.100367 4.726615 3.485011 0.000000 36 H 7.826833 8.702820 8.494173 5.181378 5.218364 37 H 9.080444 8.285072 9.183315 5.565396 6.814435 38 H 10.967205 8.999701 10.797546 6.948123 8.936901 39 H 9.378641 7.280436 9.398042 4.963896 8.061438 40 H 7.076286 6.399140 7.495964 2.707401 5.603936 41 H 3.371094 5.068159 4.058605 3.174318 4.530464 42 H 3.392060 7.763993 4.608199 6.933762 6.070017 43 H 2.137565 7.881406 3.954684 6.553470 4.571054 44 H 2.792006 5.162236 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549807 3.052574 46 H 4.261735 7.299521 6.146614 2.623853 3.063630 47 H 4.435729 8.523281 6.748379 3.873242 2.518946 48 H 3.082652 7.767273 5.619041 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254195 5.385858 42 H 11.086352 12.184540 13.838415 11.504256 9.449581 43 H 9.710696 11.110886 13.067704 11.483672 9.191350 44 H 5.971058 7.013143 8.966884 8.252887 6.073609 45 H 4.767243 5.424327 7.242407 6.626248 4.571492 46 H 5.816239 6.863623 8.427883 6.311720 3.970321 47 H 5.433849 7.013344 8.901917 7.516211 5.117609 48 H 6.732687 8.112857 9.909471 8.021014 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458500 6.095856 4.759805 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842367 48 H 3.562239 5.191771 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372315877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828406083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2580 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2356 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003224 -0.000002051 2 9 -0.000000450 -0.000001512 -0.000000861 3 9 0.000002342 0.000003043 0.000001455 4 8 0.000000704 0.000000772 0.000000480 5 7 -0.000001993 0.000000564 0.000000972 6 7 -0.000002560 0.000001821 0.000001637 7 7 -0.000002818 0.000002372 0.000002194 8 7 0.000000460 -0.000000927 -0.000000768 9 7 0.000000012 0.000001652 0.000001157 10 6 -0.000002713 0.000002136 0.000002274 11 6 -0.000002716 0.000001315 0.000001544 12 6 -0.000001360 -0.000000240 0.000000054 13 6 0.000000037 -0.000000108 -0.000000106 14 6 0.000000843 -0.000001186 -0.000001140 15 6 0.000002411 -0.000001123 -0.000001344 16 6 0.000000409 -0.000001804 -0.000001205 17 6 -0.000000359 -0.000002777 -0.000001766 18 6 -0.000000067 -0.000001652 -0.000001041 19 6 -0.000000093 0.000001199 0.000000708 20 6 -0.000000071 -0.000000860 -0.000000657 21 6 -0.000000836 -0.000001403 -0.000000660 22 6 -0.000000876 -0.000000698 -0.000000247 23 6 0.000000044 0.000000398 0.000000325 24 6 0.000000754 0.000000943 0.000000461 25 6 0.000000751 0.000000312 -0.000000015 26 6 0.000000579 0.000000281 0.000000036 27 6 0.000001233 0.000001505 0.000000753 28 6 0.000001644 0.000001924 0.000000842 29 6 0.000001280 0.000001188 0.000000477 30 6 0.000000539 0.000000035 -0.000000087 31 6 0.000000268 -0.000000434 -0.000000318 32 1 -0.000003104 0.000003155 0.000002876 33 1 -0.000002317 0.000000909 0.000001138 34 1 0.000000636 0.000000495 0.000000117 35 1 0.000000417 -0.000002001 -0.000001419 36 1 -0.000000822 -0.000003459 -0.000002132 37 1 -0.000001469 -0.000002289 -0.000001137 38 1 -0.000001449 -0.000001101 -0.000000378 39 1 0.000001363 0.000001864 0.000000886 40 1 0.000001355 0.000000656 0.000000125 41 1 0.000001592 0.000002095 0.000001003 42 1 0.000001568 0.000001552 0.000000632 43 1 0.000000270 -0.000000572 -0.000000442 44 1 -0.000001900 -0.000001038 -0.000000189 45 1 -0.000001798 -0.000000718 -0.000000091 46 1 0.000002893 -0.000000345 -0.000000923 47 1 0.000002907 -0.000001898 -0.000001963 48 1 0.000002788 -0.000000818 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000043 Search for a local minimum. Step number 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= -1.82D-11 DEPred=-1.14D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.02078806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-1.206643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701043 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048727 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101075 6 7 0 2.099155 10.864259 5.943969 7 7 0 2.720114 12.465422 4.470026 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274203 11.918043 10 6 0 3.051925 11.679429 5.526765 11 6 0 1.474363 12.097747 4.227889 12 6 0 -0.145479 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373738 7.096057 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017583 4.745699 11.214966 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892430 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254312 5.359007 8.967168 25 6 0 1.297615 5.920762 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382598 10.608161 0.125779 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711738 6.008386 33 1 0 0.825639 12.483186 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698367 5.840188 11.965564 39 1 0 3.167652 4.944082 8.553197 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283427 10.075677 6.173361 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494342 2.822011 0.000000 6 N 5.903543 5.169919 6.066650 3.049077 1.349048 7 N 7.600613 5.291533 5.338550 4.400520 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038709 8.928112 10.060437 10 C 7.186169 5.817394 5.932495 3.982867 2.080086 11 C 6.561674 3.987721 5.025052 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148088 7.894877 9.063117 20 C 3.980493 7.581794 9.431817 4.690863 5.974304 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885874 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123768 6.684768 7.900948 24 C 6.290486 9.250086 9.833358 5.536751 7.061146 25 C 4.973159 7.935799 8.917142 4.407169 6.050371 26 C 5.253349 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922778 2.347202 3.613452 4.795263 4.638896 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976564 6.891717 6.553124 4.702677 3.121997 33 H 6.739751 3.371368 4.819676 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263693 6.242583 3.360547 4.109057 36 H 2.451842 7.209383 10.602737 6.007183 6.785041 37 H 4.427606 8.672823 11.300094 6.506788 7.189655 38 H 6.778053 10.747000 12.588997 7.901563 8.687692 39 H 7.115989 9.694363 9.672126 5.731785 7.401210 40 H 4.910689 7.321569 7.925041 3.572331 5.577196 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115161 2.312180 6.119311 3.364116 2.073144 45 H 3.468118 3.841206 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598878 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373320 0.000000 9 N 9.058887 11.125124 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811651 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687488 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697463 6.389786 1.303871 8.880534 5.955000 17 C 5.975127 7.989152 2.304894 7.760506 7.295618 18 C 5.184258 7.302425 1.376093 6.856753 6.486254 19 C 8.127958 10.255576 6.472094 1.163149 8.968468 20 C 5.548379 7.778870 2.454813 5.389979 6.765620 21 C 6.433612 8.692753 3.724316 4.831485 7.614246 22 C 7.146325 9.399244 4.867690 3.508779 8.213942 23 C 7.079881 9.276810 5.075494 2.592391 8.043684 24 C 6.282643 8.422731 4.238721 3.510132 7.240186 25 C 5.466498 7.634814 2.858026 4.833092 6.560820 26 C 3.970481 4.236544 4.396730 11.259696 4.553497 27 C 4.302742 4.256872 5.161150 11.412797 4.605525 28 C 5.370643 4.787572 6.516200 12.722894 5.422552 29 C 6.071531 5.271232 7.188680 13.818817 6.119115 30 C 5.841237 5.250463 6.664541 13.701314 6.079302 31 C 4.860598 4.753979 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310785 9.501726 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959844 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837846 8.880967 3.348658 7.721341 8.147728 37 H 6.795201 9.018867 4.065621 5.637397 8.007478 38 H 7.966374 10.206091 5.828414 3.488495 9.005227 39 H 6.557306 8.569897 4.881160 3.491465 7.384957 40 H 5.086943 7.131004 2.510436 5.649563 6.148281 41 H 4.084766 4.315098 4.907273 10.598837 4.391768 42 H 7.009732 5.978384 8.265160 14.817331 6.928573 43 H 6.645928 5.945739 7.426261 14.618493 6.865297 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840564 2.961151 9.583723 6.565427 47 H 6.613383 7.834642 3.474053 10.542409 7.680086 48 H 6.031491 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259307 8.881904 8.854027 8.890794 9.230502 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320726 6.463670 6.130271 6.765419 22 C 9.149054 7.396783 7.524677 7.324619 7.873632 23 C 9.148674 7.595588 7.557667 7.515908 7.905022 24 C 8.275246 6.769641 6.534993 6.570471 6.833008 25 C 7.311246 5.579254 5.285946 5.210501 5.525366 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214221 4.366170 3.844328 4.425913 4.669254 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804054 5.818808 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465611 6.754540 6.299397 7.053926 38 H 9.981524 8.251846 8.484843 8.258923 8.859732 39 H 8.529387 7.239248 6.882674 7.046282 7.166820 40 H 6.775820 5.112833 4.579425 4.582289 4.737599 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323025 6.092462 5.430839 6.189788 6.112515 43 H 4.883195 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742778 7.899959 7.000929 8.754345 7.067392 33 H 5.678766 7.567944 7.152582 11.175939 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064949 45 H 2.554750 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434097 5.598107 48 H 3.435149 5.727510 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996284 28 C 10.018283 10.911248 10.636134 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823544 8.251835 7.974937 7.226925 6.743098 33 H 9.005254 9.959596 10.014574 9.120690 8.074666 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315497 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366057 43 H 11.001881 12.151925 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726760 6.498285 45 H 5.331492 6.429968 6.739192 6.040898 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430777 6.214709 7.003716 7.075301 33 H 3.018906 3.481518 3.849922 3.845895 3.420917 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273256 9.076827 10.449936 11.100020 10.460147 38 H 9.978312 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516384 40 H 5.844085 6.074356 7.418301 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686410 4.788435 5.494094 5.260590 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973354 4.161867 0.000000 34 H 4.429093 4.954910 4.911317 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826835 8.702807 8.494187 5.181380 5.218363 37 H 9.080467 8.285098 9.183360 5.565415 6.814444 38 H 10.967221 8.999713 10.797575 6.948136 8.936906 39 H 9.378622 7.280340 9.397984 4.963877 8.061433 40 H 7.076264 6.399048 7.495905 2.707369 5.603930 41 H 3.371094 5.068174 4.058587 3.174318 4.530463 42 H 3.392060 7.764025 4.608198 6.933762 6.070016 43 H 2.137565 7.881429 3.954697 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299516 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254171 5.385828 42 H 11.086352 12.184562 13.838432 11.504235 9.449557 43 H 9.710698 11.110908 13.067720 11.483653 9.191330 44 H 5.971073 7.013187 8.966916 8.252862 6.073580 45 H 4.767249 5.424369 7.242438 6.626223 4.571457 46 H 5.816237 6.863620 8.427883 6.311736 3.970340 47 H 5.433841 7.013329 8.901906 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372505374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828595799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2230 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2435 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003216 -0.000002089 2 9 -0.000000481 -0.000001531 -0.000000928 3 9 0.000002310 0.000003059 0.000001449 4 8 0.000000655 0.000000915 0.000000312 5 7 -0.000002238 0.000000928 0.000001089 6 7 -0.000002187 0.000001097 0.000001400 7 7 -0.000002972 0.000002320 0.000002321 8 7 0.000000406 -0.000001055 -0.000000723 9 7 -0.000000096 0.000001748 0.000001060 10 6 -0.000002968 0.000002651 0.000002299 11 6 -0.000002208 0.000001185 0.000001337 12 6 -0.000001581 -0.000000454 0.000000198 13 6 0.000000304 -0.000000085 -0.000000116 14 6 0.000000806 -0.000001394 -0.000000983 15 6 0.000002489 -0.000001033 -0.000001283 16 6 0.000000366 -0.000001636 -0.000001243 17 6 -0.000000496 -0.000002855 -0.000001746 18 6 0.000000009 -0.000001509 -0.000001047 19 6 0.000000270 0.000000928 0.000001016 20 6 -0.000000032 -0.000000917 -0.000000498 21 6 -0.000000855 -0.000001318 -0.000000803 22 6 -0.000000932 -0.000000652 -0.000000242 23 6 -0.000000177 0.000000539 0.000000234 24 6 0.000000749 0.000000956 0.000000251 25 6 0.000000669 0.000000265 0.000000002 26 6 0.000000599 0.000000390 0.000000121 27 6 0.000001365 0.000001513 0.000000615 28 6 0.000001626 0.000001910 0.000000902 29 6 0.000001291 0.000001207 0.000000478 30 6 0.000000602 0.000000018 -0.000000155 31 6 0.000000215 -0.000000326 -0.000000298 32 1 -0.000003191 0.000003147 0.000002834 33 1 -0.000002352 0.000000839 0.000001146 34 1 0.000000509 0.000000487 0.000000248 35 1 0.000000394 -0.000001993 -0.000001426 36 1 -0.000000785 -0.000003514 -0.000002102 37 1 -0.000001459 -0.000002234 -0.000001133 38 1 -0.000001420 -0.000001076 -0.000000319 39 1 0.000001387 0.000001801 0.000000896 40 1 0.000001343 0.000000637 0.000000094 41 1 0.000001578 0.000002098 0.000000999 42 1 0.000001555 0.000001544 0.000000654 43 1 0.000000270 -0.000000580 -0.000000454 44 1 -0.000001901 -0.000001028 -0.000000244 45 1 -0.000001792 -0.000000689 0.000000031 46 1 0.000002859 -0.000000339 -0.000000932 47 1 0.000002892 -0.000001914 -0.000001976 48 1 0.000002788 -0.000000834 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000051 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= 3.00D-11 DEPred=-1.21D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.02827166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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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 0.000023 0.000004 NO Predicted change in Energy=-1.455832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980042 6.701043 2 9 0 -2.023377 10.794018 2.825015 3 9 0 2.453641 9.489764 0.045731 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085623 11.151011 5.101072 6 7 0 2.099159 10.864262 5.943953 7 7 0 2.720088 12.465448 4.470021 8 7 0 -0.528352 7.361656 6.474599 9 7 0 3.815255 4.274190 11.918043 10 6 0 3.051916 11.679448 5.526750 11 6 0 1.474339 12.097761 4.227891 12 6 0 -0.145481 10.401973 5.141276 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387689 8.318523 4.368458 15 6 0 -1.373729 7.096051 3.443589 16 6 0 -1.518340 7.871259 5.796137 17 6 0 -2.201459 7.295592 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745688 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089174 6.422558 10.051708 22 6 0 0.858109 5.860047 10.892434 23 6 0 2.036346 5.324086 10.351616 24 6 0 2.254291 5.358962 8.967164 25 6 0 1.297595 5.920719 8.135304 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197646 9.329750 2.026562 28 6 0 1.341943 9.809639 0.732624 29 6 0 0.382607 10.608170 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143535 32 1 0 4.019774 11.711762 6.008363 33 1 0 0.825605 12.483200 3.454288 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951515 4.121461 36 1 0 -2.739451 7.102578 8.976085 37 1 0 -0.985657 6.857121 10.482782 38 1 0 0.698397 5.840248 11.965570 39 1 0 3.167615 4.944005 8.553190 40 1 0 1.457845 5.943411 7.062748 41 1 0 1.969178 8.714705 2.472980 42 1 0 0.530400 10.966652 -0.887191 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972231 11.058483 4.867402 45 1 0 -0.283422 10.075670 6.173364 46 1 0 -0.493020 6.482790 3.647103 47 1 0 -2.268681 6.487747 3.597694 48 1 0 -1.344293 7.409088 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410549 3.869594 5.494332 2.822015 0.000000 6 N 5.903546 5.169914 6.066623 3.049074 1.349048 7 N 7.600606 5.291521 5.338542 4.400535 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620656 13.038711 8.928113 10.060450 10 C 7.186169 5.817385 5.932471 3.982875 2.080086 11 C 6.561663 3.987710 5.025051 3.737058 1.345318 12 C 4.052615 3.007534 5.792420 2.422962 1.441628 13 C 4.016798 2.879431 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744861 3.805213 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297661 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759633 4.032414 5.282368 19 C 8.185281 11.505860 12.148089 7.894878 9.063130 20 C 3.980492 7.581793 9.431819 4.690863 5.974310 21 C 4.701271 8.664636 10.770015 6.003676 6.946022 22 C 6.075833 9.885863 11.548659 6.882467 7.847671 23 C 6.760517 10.151415 11.123770 6.684768 7.900958 24 C 6.290484 9.250096 9.833373 5.536764 7.061182 25 C 4.973156 7.935810 8.917158 4.407185 6.050409 26 C 5.253347 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053948 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590262 1.356292 4.072519 3.683151 3.632072 32 H 7.976569 6.891708 6.553093 4.702683 3.121996 33 H 6.739733 3.371353 4.819691 4.225105 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242585 3.360546 4.109056 36 H 2.451844 7.209380 10.602739 6.007181 6.785037 37 H 4.427606 8.672798 11.300071 6.506764 7.189611 38 H 6.778054 10.746983 12.588979 7.901546 8.687663 39 H 7.115987 9.694382 9.672153 5.731809 7.401266 40 H 4.910684 7.321590 7.925071 3.572367 5.577260 41 H 6.562664 4.515304 2.593638 2.245983 3.690951 42 H 8.884601 4.509107 2.598153 5.988993 6.016772 43 H 7.363396 2.559503 4.513596 5.765325 5.376934 44 H 4.115143 2.312184 6.119312 3.364116 2.073144 45 H 3.468113 3.841212 6.736667 2.722464 2.044616 46 H 4.222899 4.648066 5.540269 2.598876 5.137941 47 H 3.519462 4.381915 6.627885 3.930627 5.937805 48 H 4.645590 3.478849 4.927518 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373335 0.000000 9 N 9.058907 11.125157 7.617772 0.000000 10 C 1.321489 1.358154 5.688592 9.811685 0.000000 11 C 2.203812 1.321254 5.611521 11.217245 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687491 15 C 5.701946 6.829593 3.157883 10.329802 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955008 17 C 5.975134 7.989152 2.304894 7.760505 7.295625 18 C 5.184269 7.302434 1.376093 6.856753 6.486268 19 C 8.127978 10.255607 6.472093 1.163149 8.968501 20 C 5.548393 7.778886 2.454813 5.389979 6.765641 21 C 6.433599 8.692739 3.724312 4.831485 7.614236 22 C 7.146317 9.399238 4.867686 3.508779 8.213938 23 C 7.079900 9.276837 5.075493 2.592392 8.043714 24 C 6.282691 8.422791 4.238722 3.510132 7.240249 25 C 5.466548 7.634871 2.858028 4.833092 6.560881 26 C 3.970467 4.236540 4.396731 11.259697 4.553487 27 C 4.302721 4.256869 5.161152 11.412798 4.605510 28 C 5.370619 4.787561 6.516203 12.722895 5.422530 29 C 6.071509 5.271214 7.188681 13.818818 6.119092 30 C 5.841220 5.250444 6.664542 13.701315 6.079282 31 C 4.860585 4.753966 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310804 9.501769 1.081547 33 H 3.231305 2.149673 6.098007 12.163922 3.146041 34 H 3.220337 4.959863 1.883495 8.088090 4.327525 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837853 8.880966 3.348658 7.721338 8.147735 37 H 6.795164 9.018823 4.065614 5.637399 8.007440 38 H 7.966350 10.206065 5.828410 3.488496 9.005205 39 H 6.557375 8.569986 4.881163 3.491464 7.385047 40 H 5.087019 7.131091 2.510442 5.649563 6.148372 41 H 4.084745 4.315103 4.907275 10.598839 4.391757 42 H 7.009708 5.978365 8.265161 14.817332 6.928547 43 H 6.645913 5.945717 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840575 2.961146 9.583715 6.565433 47 H 6.613384 7.834646 3.474052 10.542406 7.680089 48 H 6.031483 6.810635 4.159025 11.274085 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158648 4.731502 4.782187 3.914761 4.692842 18 C 6.609501 4.329691 4.227927 3.662464 4.346791 19 C 10.259327 8.881904 8.854027 8.890793 9.230497 20 C 7.305631 5.296639 5.227191 4.916817 5.465513 21 C 8.280662 6.320701 6.463656 6.130266 6.765420 22 C 9.149041 7.396763 7.524665 7.324614 7.873633 23 C 9.148690 7.595587 7.557666 7.515906 7.905017 24 C 8.275292 6.769659 6.535005 6.570473 6.832999 25 C 7.311290 5.579275 5.285960 5.210503 5.525357 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631944 3.689085 28 C 4.179703 4.690362 3.804121 4.784727 4.699763 29 C 4.498671 5.047430 4.346545 5.135826 5.140771 30 C 4.214208 4.366170 3.844328 4.425915 4.669259 31 C 3.565254 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818812 34 H 4.338196 2.656878 1.921419 2.480037 3.058309 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685107 5.841076 4.953383 5.698574 37 H 8.522884 6.465567 6.754515 6.299387 7.053930 38 H 9.981495 8.251815 8.484825 8.258917 8.859735 39 H 8.529456 7.239280 6.882695 7.046286 7.166808 40 H 6.775892 5.112874 4.579454 4.582295 4.737584 41 H 3.843130 3.799797 2.721869 3.875353 3.838901 42 H 5.323015 6.092461 5.430840 6.189790 6.112522 43 H 4.883180 5.049012 4.694394 5.099570 5.382872 44 H 2.734004 1.090655 2.193161 2.815835 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942654 3.759900 2.451801 2.424431 25 C 4.147987 3.760259 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707900 27 C 4.869648 7.216407 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976595 8.525818 12.817243 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742789 7.899971 7.000948 8.754387 7.067419 33 H 5.678762 7.567931 7.152579 11.175955 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863004 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364398 5.084658 4.956125 9.801098 6.064940 45 H 2.554750 3.868024 3.482109 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521406 5.053209 47 H 2.703751 4.533908 4.422271 9.434094 5.598107 48 H 3.435150 5.727514 5.398276 10.192247 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970244 9.002727 8.953857 7.854239 6.653605 27 C 8.631955 9.526689 9.276599 8.065706 6.996300 28 C 10.018270 10.911237 10.636135 9.404709 8.362137 29 C 10.782666 11.776736 11.628586 10.451190 9.325331 30 C 10.267704 11.364889 11.380584 10.295888 9.077252 31 C 8.911575 10.035196 10.113272 9.079638 7.826282 32 H 7.823539 8.251838 7.974975 7.226998 6.743168 33 H 9.005230 9.959580 10.014586 9.120730 8.074704 34 H 5.036424 5.925826 5.772511 4.664979 3.476295 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278574 5.289398 4.289690 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150715 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180946 8.959394 8.577511 7.315512 6.349747 42 H 11.861373 12.843066 12.665591 11.468491 10.366071 43 H 11.001867 12.151914 12.250623 11.211200 9.959063 44 H 7.010608 8.165469 8.485955 7.726773 6.498300 45 H 5.331464 6.429944 6.739188 6.040913 4.859263 46 H 6.417608 7.396498 7.258841 6.092105 4.864789 47 H 6.812401 7.961410 8.093381 7.110741 5.799117 48 H 7.819727 8.912242 8.891404 7.766863 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430758 6.214682 7.003687 7.075278 33 H 3.018912 3.481532 3.849933 3.845897 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273231 9.076804 10.449912 11.099996 10.460122 38 H 9.978294 10.545603 11.931022 12.767667 12.311511 39 H 8.081015 8.106319 9.389820 10.529017 10.516406 40 H 5.844113 6.074386 7.418330 8.428379 8.269221 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900142 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686419 4.788445 5.494103 5.260597 47 H 4.010219 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286402 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954925 4.911331 0.000000 35 H 2.820579 7.100368 4.726615 3.485011 0.000000 36 H 7.826833 8.702819 8.494172 5.181378 5.218365 37 H 9.080442 8.285065 9.183309 5.565394 6.814434 38 H 10.967203 8.999696 10.797542 6.948121 8.936900 39 H 9.378643 7.280443 9.398046 4.963898 8.061438 40 H 7.076288 6.399147 7.495969 2.707405 5.603936 41 H 3.371094 5.068158 4.058606 3.174319 4.530465 42 H 3.392060 7.763993 4.608199 6.933762 6.070017 43 H 2.137565 7.881406 3.954684 6.553471 4.571054 44 H 2.792006 5.162236 2.694239 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549807 3.052574 46 H 4.261735 7.299521 6.146615 2.623852 3.063630 47 H 4.435729 8.523281 6.748380 3.873242 2.518946 48 H 3.082653 7.767273 5.619041 3.724041 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325119 0.000000 38 H 4.727504 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737196 9.999332 7.254197 5.385861 42 H 11.086352 12.184537 13.838414 11.504259 9.449584 43 H 9.710696 11.110883 13.067702 11.483674 9.191353 44 H 5.971057 7.013139 8.966881 8.252890 6.073613 45 H 4.767242 5.424322 7.242404 6.626251 4.571496 46 H 5.816239 6.863623 8.427884 6.311719 3.970319 47 H 5.433850 7.013346 8.901918 7.516209 5.117607 48 H 6.732687 8.112857 9.909472 8.021013 5.636705 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162931 6.064429 1.773673 0.000000 46 H 3.524547 6.458500 6.095856 4.759805 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842367 48 H 3.562240 5.191772 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372339423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828429609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1357 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003223 -0.000002055 2 9 -0.000000451 -0.000001508 -0.000000860 3 9 0.000002343 0.000003042 0.000001456 4 8 0.000000709 0.000000769 0.000000480 5 7 -0.000001970 0.000000555 0.000000939 6 7 -0.000002564 0.000001853 0.000001690 7 7 -0.000002842 0.000002354 0.000002180 8 7 0.000000450 -0.000000911 -0.000000786 9 7 0.000000026 0.000001642 0.000001170 10 6 -0.000002697 0.000002112 0.000002263 11 6 -0.000002727 0.000001357 0.000001549 12 6 -0.000001361 -0.000000244 0.000000045 13 6 0.000000016 -0.000000118 -0.000000105 14 6 0.000000843 -0.000001180 -0.000001140 15 6 0.000002409 -0.000001126 -0.000001345 16 6 0.000000416 -0.000001807 -0.000001219 17 6 -0.000000359 -0.000002771 -0.000001759 18 6 -0.000000067 -0.000001661 -0.000001035 19 6 -0.000000227 0.000001282 0.000000591 20 6 -0.000000064 -0.000000862 -0.000000660 21 6 -0.000000804 -0.000001423 -0.000000641 22 6 -0.000000783 -0.000000744 -0.000000273 23 6 0.000000055 0.000000392 0.000000327 24 6 0.000000751 0.000000934 0.000000575 25 6 0.000000771 0.000000303 0.000000016 26 6 0.000000582 0.000000275 0.000000036 27 6 0.000001230 0.000001504 0.000000757 28 6 0.000001641 0.000001926 0.000000837 29 6 0.000001282 0.000001186 0.000000480 30 6 0.000000536 0.000000035 -0.000000083 31 6 0.000000268 -0.000000436 -0.000000327 32 1 -0.000003103 0.000003153 0.000002877 33 1 -0.000002308 0.000000907 0.000001148 34 1 0.000000640 0.000000494 0.000000114 35 1 0.000000420 -0.000002004 -0.000001416 36 1 -0.000000830 -0.000003458 -0.000002127 37 1 -0.000001479 -0.000002287 -0.000001131 38 1 -0.000001450 -0.000001101 -0.000000401 39 1 0.000001343 0.000001876 0.000000891 40 1 0.000001359 0.000000656 0.000000115 41 1 0.000001594 0.000002094 0.000001004 42 1 0.000001568 0.000001552 0.000000633 43 1 0.000000271 -0.000000572 -0.000000441 44 1 -0.000001898 -0.000001036 -0.000000186 45 1 -0.000001798 -0.000000720 -0.000000090 46 1 0.000002893 -0.000000345 -0.000000923 47 1 0.000002909 -0.000001896 -0.000001962 48 1 0.000002787 -0.000000818 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003458 RMS 0.000001453 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 0.000000049 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= -3.09D-11 DEPred=-1.46D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.13024371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.498160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701043 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085629 11.151009 5.101075 6 7 0 2.099155 10.864259 5.943969 7 7 0 2.720114 12.465422 4.470026 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815262 4.274203 11.918043 10 6 0 3.051925 11.679429 5.526765 11 6 0 1.474363 12.097747 4.227889 12 6 0 -0.145480 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373738 7.096057 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745699 11.214966 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892430 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254312 5.359007 8.967168 25 6 0 1.297616 5.920762 8.135308 26 6 0 0.057073 9.646511 2.764077 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930797 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711737 6.008387 33 1 0 0.825640 12.483186 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698367 5.840187 11.965564 39 1 0 3.167652 4.944082 8.553197 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966640 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283427 10.075677 6.173360 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869600 5.494343 2.822011 0.000000 6 N 5.903543 5.169920 6.066651 3.049077 1.349048 7 N 7.600612 5.291534 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038709 8.928113 10.060438 10 C 7.186168 5.817394 5.932495 3.982866 2.080086 11 C 6.561674 3.987722 5.025052 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148088 7.894877 9.063118 20 C 3.980493 7.581794 9.431817 4.690863 5.974304 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885874 11.548669 6.882478 7.847686 23 C 6.760518 10.151416 11.123768 6.684768 7.900948 24 C 6.290486 9.250086 9.833358 5.536751 7.061145 25 C 4.973159 7.935799 8.917142 4.407169 6.050371 26 C 5.253349 2.376715 3.627328 2.356213 2.963612 27 C 6.423283 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922778 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976564 6.891718 6.553125 4.702676 3.121997 33 H 6.739751 3.371368 4.819675 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263693 6.242583 3.360547 4.109057 36 H 2.451842 7.209383 10.602737 6.007183 6.785040 37 H 4.427606 8.672823 11.300094 6.506788 7.189655 38 H 6.778053 10.747001 12.588997 7.901564 8.687693 39 H 7.115989 9.694364 9.672126 5.731785 7.401210 40 H 4.910689 7.321569 7.925040 3.572331 5.577196 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363399 2.559503 4.513597 5.765325 5.376944 44 H 4.115161 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841206 6.736671 2.722466 2.044615 46 H 4.222896 4.648064 5.540258 2.598878 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058887 11.125124 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811651 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341837 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975126 7.989151 2.304894 7.760507 7.295617 18 C 5.184258 7.302424 1.376093 6.856753 6.486254 19 C 8.127958 10.255575 6.472094 1.163149 8.968468 20 C 5.548378 7.778869 2.454813 5.389979 6.765619 21 C 6.433612 8.692753 3.724316 4.831485 7.614246 22 C 7.146324 9.399244 4.867690 3.508779 8.213941 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282643 8.422730 4.238721 3.510132 7.240185 25 C 5.466498 7.634813 2.858026 4.833092 6.560819 26 C 3.970481 4.236544 4.396730 11.259697 4.553497 27 C 4.302743 4.256872 5.161150 11.412797 4.605525 28 C 5.370644 4.787572 6.516200 12.722894 5.422553 29 C 6.071532 5.271232 7.188680 13.818817 6.119116 30 C 5.841238 5.250463 6.664541 13.701314 6.079303 31 C 4.860598 4.753979 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310784 9.501725 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959844 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837845 8.880967 3.348658 7.721341 8.147727 37 H 6.795200 9.018867 4.065622 5.637397 8.007478 38 H 7.966373 10.206090 5.828414 3.488495 9.005226 39 H 6.557306 8.569897 4.881160 3.491465 7.384956 40 H 5.086942 7.131003 2.510436 5.649563 6.148280 41 H 4.084767 4.315098 4.907273 10.598837 4.391769 42 H 7.009733 5.978385 8.265160 14.817331 6.928573 43 H 6.645929 5.945739 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583723 6.565427 47 H 6.613383 7.834642 3.474053 10.542409 7.680086 48 H 6.031492 6.810635 4.159028 11.274092 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259307 8.881904 8.854028 8.890794 9.230502 20 C 7.305622 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320726 6.463670 6.130271 6.765419 22 C 9.149054 7.396783 7.524677 7.324619 7.873632 23 C 9.148673 7.595589 7.557667 7.515908 7.905022 24 C 8.275246 6.769641 6.534993 6.570471 6.833008 25 C 7.311245 5.579254 5.285946 5.210501 5.525366 26 C 3.187478 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699757 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214221 4.366170 3.844328 4.425913 4.669254 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804054 5.818808 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465611 6.754540 6.299397 7.053926 38 H 9.981524 8.251846 8.484843 8.258923 8.859732 39 H 8.529387 7.239248 6.882674 7.046282 7.166820 40 H 6.775820 5.112833 4.579425 4.582289 4.737599 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323026 6.092462 5.430839 6.189788 6.112515 43 H 4.883196 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313931 28 C 6.130063 8.517349 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742778 7.899958 7.000928 8.754344 7.067391 33 H 5.678766 7.567944 7.152582 11.175939 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084673 4.956136 9.801102 6.064949 45 H 2.554749 3.868030 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521414 5.053213 47 H 2.703748 4.533900 4.422269 9.434097 5.598106 48 H 3.435149 5.727510 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996284 28 C 10.018283 10.911248 10.636134 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823543 8.251835 7.974936 7.226924 6.743097 33 H 9.005254 9.959596 10.014574 9.120690 8.074666 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315497 6.349730 42 H 11.861386 12.843078 12.665590 11.468478 10.366057 43 H 11.001881 12.151926 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485961 7.726760 6.498286 45 H 5.331493 6.429968 6.739193 6.040899 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812390 7.961402 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214710 7.003717 7.075301 33 H 3.018906 3.481518 3.849922 3.845895 3.420918 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273256 9.076827 10.449936 11.100021 10.460147 38 H 9.978312 10.545621 11.931040 12.767686 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516384 40 H 5.844085 6.074355 7.418301 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494094 5.260590 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973354 4.161867 0.000000 34 H 4.429092 4.954910 4.911317 0.000000 35 H 2.820579 7.100366 4.726624 3.485012 0.000000 36 H 7.826835 8.702806 8.494187 5.181379 5.218363 37 H 9.080467 8.285098 9.183360 5.565415 6.814444 38 H 10.967221 8.999713 10.797575 6.948136 8.936906 39 H 9.378622 7.280339 9.397983 4.963877 8.061433 40 H 7.076264 6.399047 7.495905 2.707369 5.603930 41 H 3.371094 5.068174 4.058587 3.174317 4.530463 42 H 3.392060 7.764026 4.608198 6.933762 6.070016 43 H 2.137565 7.881430 3.954697 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052566 46 H 4.261730 7.299516 6.146604 2.623857 3.063630 47 H 4.435728 8.523276 6.748380 3.873244 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254171 5.385828 42 H 11.086352 12.184562 13.838433 11.504235 9.449557 43 H 9.710698 11.110908 13.067721 11.483653 9.191330 44 H 5.971073 7.013187 8.966916 8.252863 6.073580 45 H 4.767249 5.424370 7.242438 6.626224 4.571457 46 H 5.816237 6.863620 8.427883 6.311736 3.970340 47 H 5.433841 7.013328 8.901905 7.516229 5.117633 48 H 6.732683 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372427547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828517982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000003223 -0.000002096 2 9 -0.000000482 -0.000001535 -0.000000925 3 9 0.000002300 0.000003061 0.000001456 4 8 0.000000667 0.000000921 0.000000298 5 7 -0.000002345 0.000000991 0.000001035 6 7 -0.000002067 0.000001003 0.000001480 7 7 -0.000003076 0.000002256 0.000002359 8 7 0.000000435 -0.000001056 -0.000000767 9 7 -0.000000033 0.000001711 0.000001117 10 6 -0.000002977 0.000002737 0.000002242 11 6 -0.000002045 0.000001247 0.000001288 12 6 -0.000001637 -0.000000512 0.000000198 13 6 0.000000315 -0.000000093 -0.000000105 14 6 0.000000805 -0.000001405 -0.000000954 15 6 0.000002491 -0.000001029 -0.000001278 16 6 0.000000307 -0.000001606 -0.000001264 17 6 -0.000000528 -0.000002847 -0.000001762 18 6 -0.000000021 -0.000001508 -0.000000993 19 6 -0.000000061 0.000001122 0.000000723 20 6 -0.000000021 -0.000000918 -0.000000502 21 6 -0.000000838 -0.000001333 -0.000000718 22 6 -0.000000738 -0.000000742 -0.000000310 23 6 -0.000000064 0.000000474 0.000000340 24 6 0.000000735 0.000000939 0.000000468 25 6 0.000000750 0.000000221 0.000000008 26 6 0.000000592 0.000000403 0.000000131 27 6 0.000001393 0.000001510 0.000000590 28 6 0.000001624 0.000001916 0.000000895 29 6 0.000001290 0.000001203 0.000000486 30 6 0.000000618 0.000000014 -0.000000165 31 6 0.000000198 -0.000000304 -0.000000307 32 1 -0.000003212 0.000003138 0.000002834 33 1 -0.000002356 0.000000818 0.000001162 34 1 0.000000502 0.000000482 0.000000266 35 1 0.000000396 -0.000001990 -0.000001428 36 1 -0.000000780 -0.000003518 -0.000002097 37 1 -0.000001478 -0.000002221 -0.000001142 38 1 -0.000001443 -0.000001060 -0.000000367 39 1 0.000001340 0.000001826 0.000000883 40 1 0.000001331 0.000000645 0.000000069 41 1 0.000001577 0.000002097 0.000001002 42 1 0.000001554 0.000001542 0.000000660 43 1 0.000000271 -0.000000582 -0.000000452 44 1 -0.000001905 -0.000001018 -0.000000252 45 1 -0.000001789 -0.000000690 0.000000053 46 1 0.000002858 -0.000000340 -0.000000933 47 1 0.000002894 -0.000001913 -0.000001977 48 1 0.000002789 -0.000000833 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000053 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= -4.37D-11 DEPred=-1.50D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.78258321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05134 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10905 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00001 0.00001 0.00905 D9 3.06006 0.00000 0.00000 0.00001 0.00001 3.06007 D10 -0.01088 -0.00000 0.00000 -0.00001 -0.00001 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 -0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.655401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995930 7.980043 6.701044 2 9 0 -2.023377 10.794018 2.825015 3 9 0 2.453642 9.489764 0.045732 4 8 0 1.048731 8.394752 4.496554 5 7 0 1.085622 11.151013 5.101071 6 7 0 2.099160 10.864264 5.943951 7 7 0 2.720086 12.465451 4.470019 8 7 0 -0.528352 7.361655 6.474599 9 7 0 3.815254 4.274188 11.918042 10 6 0 3.051916 11.679451 5.526747 11 6 0 1.474337 12.097763 4.227890 12 6 0 -0.145481 10.401973 5.141276 13 6 0 -0.085825 9.166862 4.199561 14 6 0 -1.387689 8.318523 4.368458 15 6 0 -1.373729 7.096050 3.443590 16 6 0 -1.518340 7.871259 5.796138 17 6 0 -2.201459 7.295593 8.058546 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017577 4.745686 11.214965 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089173 6.422559 10.051709 22 6 0 0.858109 5.860048 10.892434 23 6 0 2.036345 5.324085 10.351616 24 6 0 2.254289 5.358959 8.967163 25 6 0 1.297594 5.920717 8.135304 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197646 9.329750 2.026562 28 6 0 1.341944 9.809639 0.732625 29 6 0 0.382608 10.608170 0.125785 30 6 0 -0.760667 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143535 32 1 0 4.019773 11.711766 6.008360 33 1 0 0.825602 12.483201 3.454288 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951514 4.121461 36 1 0 -2.739450 7.102579 8.976085 37 1 0 -0.985656 6.857123 10.482783 38 1 0 0.698398 5.840249 11.965570 39 1 0 3.167613 4.944001 8.553190 40 1 0 1.457844 5.943408 7.062748 41 1 0 1.969179 8.714706 2.472981 42 1 0 0.530401 10.966652 -0.887190 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972231 11.058482 4.867403 45 1 0 -0.283420 10.075670 6.173365 46 1 0 -0.493019 6.482789 3.647104 47 1 0 -2.268680 6.487747 3.597694 48 1 0 -1.344291 7.409087 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887526 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410548 3.869593 5.494331 2.822016 0.000000 6 N 5.903547 5.169914 6.066621 3.049074 1.349048 7 N 7.600605 5.291518 5.338541 4.400537 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341742 9 N 9.345730 12.620655 13.038711 8.928113 10.060453 10 C 7.186170 5.817383 5.932469 3.982876 2.080086 11 C 6.561661 3.987708 5.025051 3.737059 1.345318 12 C 4.052614 3.007534 5.792420 2.422962 1.441628 13 C 4.016798 2.879431 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744862 3.805213 5.650139 2.943411 5.023780 16 C 1.736077 4.198232 7.173797 2.924519 4.245058 17 C 1.715362 6.297661 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759633 4.032414 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063132 20 C 3.980492 7.581793 9.431819 4.690863 5.974312 21 C 4.701271 8.664635 10.770015 6.003675 6.946023 22 C 6.075834 9.885863 11.548658 6.882467 7.847672 23 C 6.760516 10.151415 11.123770 6.684768 7.900961 24 C 6.290484 9.250096 9.833373 5.536765 7.061186 25 C 4.973156 7.935810 8.917159 4.407186 6.050413 26 C 5.253347 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627203 2.350919 2.645232 3.575213 28 C 7.601750 4.083195 1.345368 4.031754 4.576931 29 C 7.845738 3.620655 2.355084 4.944346 5.053947 30 C 6.922776 2.347202 3.613452 4.795263 4.638885 31 C 5.590262 1.356292 4.072519 3.683151 3.632070 32 H 7.976570 6.891706 6.553090 4.702684 3.121996 33 H 6.739731 3.371351 4.819692 4.225106 2.134065 34 H 4.087419 4.771103 5.746019 0.978028 3.216579 35 H 2.857146 2.263692 6.242584 3.360547 4.109055 36 H 2.451844 7.209379 10.602739 6.007181 6.785037 37 H 4.427607 8.672797 11.300071 6.506763 7.189611 38 H 6.778054 10.746982 12.588978 7.901546 8.687664 39 H 7.115986 9.694383 9.672154 5.731810 7.401270 40 H 4.910684 7.321591 7.925072 3.572368 5.577264 41 H 6.562664 4.515304 2.593638 2.245984 3.690951 42 H 8.884601 4.509107 2.598153 5.988993 6.016771 43 H 7.363395 2.559503 4.513596 5.765325 5.376932 44 H 4.115141 2.312184 6.119313 3.364116 2.073144 45 H 3.468113 3.841213 6.736666 2.722463 2.044616 46 H 4.222900 4.648066 5.540270 2.598876 5.137941 47 H 3.519463 4.381915 6.627886 3.930627 5.937805 48 H 4.645590 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410632 6.373337 0.000000 9 N 9.058910 11.125163 7.617772 0.000000 10 C 1.321489 1.358154 5.688594 9.811690 0.000000 11 C 2.203812 1.321254 5.611522 11.217249 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936379 4.233196 14 C 4.595769 5.837906 2.467769 10.021151 5.687492 15 C 5.701947 6.829593 3.157882 10.329801 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955009 17 C 5.975136 7.989153 2.304894 7.760505 7.295626 18 C 5.184272 7.302436 1.376093 6.856752 6.486271 19 C 8.127982 10.255612 6.472093 1.163149 8.968507 20 C 5.548397 7.778889 2.454813 5.389978 6.765645 21 C 6.433601 8.692741 3.724312 4.831485 7.614239 22 C 7.146319 9.399241 4.867686 3.508779 8.213942 23 C 7.079904 9.276842 5.075493 2.592391 8.043719 24 C 6.282696 8.422797 4.238722 3.510132 7.240255 25 C 5.466552 7.634877 2.858029 4.833092 6.560887 26 C 3.970466 4.236539 4.396731 11.259697 4.553486 27 C 4.302719 4.256868 5.161153 11.412798 4.605508 28 C 5.370617 4.787560 6.516203 12.722895 5.422528 29 C 6.071506 5.271212 7.188682 13.818818 6.119089 30 C 5.841218 5.250442 6.664542 13.701314 6.079279 31 C 4.860584 4.753964 5.332191 12.487253 5.347580 32 H 2.100277 2.150284 6.310808 9.501776 1.081547 33 H 3.231305 2.149673 6.098008 12.163925 3.146041 34 H 3.220339 4.959865 1.883495 8.088090 4.327527 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837855 8.880966 3.348658 7.721338 8.147736 37 H 6.795165 9.018824 4.065614 5.637398 8.007441 38 H 7.966352 10.206067 5.828410 3.488495 9.005208 39 H 6.557380 8.569993 4.881163 3.491464 7.385055 40 H 5.087025 7.131097 2.510442 5.649563 6.148379 41 H 4.084743 4.315103 4.907276 10.598838 4.391756 42 H 7.009706 5.978362 8.265162 14.817332 6.928543 43 H 6.645911 5.945714 7.426262 14.618494 6.865274 44 H 3.260387 3.971232 4.055445 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840576 2.961145 9.583713 6.565434 47 H 6.613384 7.834646 3.474052 10.542404 7.680090 48 H 6.031483 6.810635 4.159024 11.274084 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914058 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158648 4.731501 4.782187 3.914761 4.692843 18 C 6.609502 4.329691 4.227927 3.662464 4.346791 19 C 10.259330 8.881904 8.854027 8.890792 9.230496 20 C 7.305633 5.296640 5.227191 4.916817 5.465512 21 C 8.280663 6.320701 6.463656 6.130266 6.765420 22 C 9.149043 7.396763 7.524665 7.324614 7.873632 23 C 9.148693 7.595587 7.557666 7.515906 7.905016 24 C 8.275296 6.769660 6.535005 6.570473 6.832998 25 C 7.311294 5.579276 5.285961 5.210503 5.525356 26 C 3.187475 2.502561 1.520227 2.534745 3.002298 27 C 3.547435 3.557399 2.528983 3.631944 3.689085 28 C 4.179702 4.690362 3.804121 4.784727 4.699763 29 C 4.498669 5.047430 4.346545 5.135826 5.140771 30 C 4.214206 4.366170 3.844328 4.425915 4.669259 31 C 3.565252 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519125 4.804051 5.818811 34 H 4.338198 2.656879 1.921419 2.480037 3.058308 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685107 5.841076 4.953383 5.698574 37 H 8.522884 6.465566 6.754514 6.299387 7.053930 38 H 9.981496 8.251814 8.484825 8.258917 8.859734 39 H 8.529461 7.239282 6.882696 7.046286 7.166806 40 H 6.775897 5.112876 4.579455 4.582295 4.737583 41 H 3.843130 3.799797 2.721869 3.875353 3.838901 42 H 5.323013 6.092461 5.430840 6.189790 6.112522 43 H 4.883177 5.049012 4.694394 5.099570 5.382873 44 H 2.734004 1.090655 2.193161 2.815835 4.229575 45 H 3.311109 1.091196 2.181943 2.750393 4.185520 46 H 5.977937 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314765 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942654 3.759900 2.451800 2.424431 25 C 4.147988 3.760259 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707900 27 C 4.869648 7.216407 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742791 7.899973 7.000951 8.754394 7.067423 33 H 5.678761 7.567930 7.152579 11.175957 7.999195 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747246 2.727791 4.584772 2.162841 38 H 6.863004 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026228 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364397 5.084656 4.956124 9.801098 6.064940 45 H 2.554750 3.868024 3.482109 8.045064 4.412426 46 H 2.756352 4.800025 4.171412 8.521405 5.053208 47 H 2.703751 4.533909 4.422271 9.434093 5.598107 48 H 3.435150 5.727514 5.398276 10.192246 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970244 9.002727 8.953857 7.854240 6.653606 27 C 8.631955 9.526689 9.276599 8.065706 6.996301 28 C 10.018270 10.911237 10.636135 9.404709 8.362137 29 C 10.782666 11.776736 11.628586 10.451191 9.325332 30 C 10.267703 11.364888 11.380584 10.295889 9.077253 31 C 8.911575 10.035195 10.113273 9.079639 7.826283 32 H 7.823543 8.251843 7.974982 7.227006 6.743174 33 H 9.005230 9.959580 10.014588 9.120733 8.074707 34 H 5.036423 5.925826 5.772511 4.664979 3.476296 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939960 4.261304 5.278574 5.289397 4.289690 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145392 1.084699 41 H 8.180945 8.959394 8.577511 7.315513 6.349748 42 H 11.861373 12.843066 12.665591 11.468492 10.366072 43 H 11.001867 12.151914 12.250624 11.211201 9.959063 44 H 7.010607 8.165468 8.485955 7.726774 6.498301 45 H 5.331464 6.429944 6.739188 6.040914 4.859264 46 H 6.417607 7.396497 7.258840 6.092104 4.864788 47 H 6.812401 7.961410 8.093380 7.110739 5.799115 48 H 7.819727 8.912241 8.891403 7.766862 6.490508 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522100 5.430756 6.214679 7.003684 7.075275 33 H 3.018911 3.481533 3.849934 3.845896 3.420909 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008009 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273231 9.076803 10.449912 11.099996 10.460121 38 H 9.978293 10.545603 11.931021 12.767666 12.311510 39 H 8.081016 8.106320 9.389821 10.529018 10.516407 40 H 5.844114 6.074387 7.418331 8.428380 8.269222 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951900 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411577 46 H 3.330386 3.686420 4.788445 5.494103 5.260597 47 H 4.010219 4.749827 5.681567 6.005112 5.436765 48 H 2.665500 3.207394 3.968321 4.286402 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384300 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429093 4.954927 4.911332 0.000000 35 H 2.820579 7.100368 4.726613 3.485011 0.000000 36 H 7.826832 8.702821 8.494171 5.181378 5.218365 37 H 9.080441 8.285067 9.183308 5.565393 6.814434 38 H 10.967202 8.999700 10.797542 6.948120 8.936900 39 H 9.378644 7.280452 9.398051 4.963899 8.061438 40 H 7.076289 6.399154 7.495973 2.707406 5.603936 41 H 3.371094 5.068157 4.058607 3.174319 4.530465 42 H 3.392060 7.763989 4.608198 6.933762 6.070017 43 H 2.137565 7.881403 3.954682 6.553471 4.571053 44 H 2.792006 5.162235 2.694239 3.639104 2.571641 45 H 4.094199 4.606682 3.797304 2.549806 3.052575 46 H 4.261736 7.299522 6.146615 2.623852 3.063630 47 H 4.435729 8.523282 6.748379 3.873242 2.518946 48 H 3.082653 7.767272 5.619041 3.724041 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325119 0.000000 38 H 4.727504 2.463479 0.000000 39 H 6.303308 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737196 9.999332 7.254198 5.385862 42 H 11.086351 12.184537 13.838413 11.504260 9.449585 43 H 9.710695 11.110882 13.067701 11.483675 9.191353 44 H 5.971055 7.013137 8.966880 8.252891 6.073614 45 H 4.767241 5.424321 7.242403 6.626253 4.571498 46 H 5.816239 6.863623 8.427883 6.311717 3.970318 47 H 5.433851 7.013347 8.901918 7.516207 5.117605 48 H 6.732688 8.112857 9.909471 8.021012 5.636704 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948250 4.503278 0.000000 45 H 4.540844 7.162931 6.064430 1.773673 0.000000 46 H 3.524547 6.458501 6.095856 4.759804 4.397126 47 H 4.917700 6.928899 6.018021 4.917780 4.842367 48 H 3.562239 5.191772 4.590873 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372341648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828431808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2255 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 607. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003225 -0.000002049 2 9 -0.000000452 -0.000001505 -0.000000859 3 9 0.000002343 0.000003042 0.000001457 4 8 0.000000707 0.000000762 0.000000487 5 7 -0.000001970 0.000000486 0.000000947 6 7 -0.000002606 0.000001920 0.000001680 7 7 -0.000002776 0.000002350 0.000002183 8 7 0.000000462 -0.000000905 -0.000000789 9 7 0.000000015 0.000001648 0.000001160 10 6 -0.000002688 0.000002094 0.000002252 11 6 -0.000002774 0.000001366 0.000001596 12 6 -0.000001331 -0.000000225 0.000000036 13 6 0.000000006 -0.000000110 -0.000000100 14 6 0.000000844 -0.000001171 -0.000001150 15 6 0.000002404 -0.000001133 -0.000001348 16 6 0.000000421 -0.000001825 -0.000001196 17 6 -0.000000361 -0.000002765 -0.000001764 18 6 -0.000000074 -0.000001665 -0.000001052 19 6 -0.000000141 0.000001232 0.000000667 20 6 -0.000000071 -0.000000856 -0.000000669 21 6 -0.000000832 -0.000001414 -0.000000630 22 6 -0.000000845 -0.000000713 -0.000000254 23 6 0.000000065 0.000000385 0.000000335 24 6 0.000000752 0.000000939 0.000000507 25 6 0.000000775 0.000000310 -0.000000020 26 6 0.000000581 0.000000265 0.000000030 27 6 0.000001219 0.000001503 0.000000769 28 6 0.000001647 0.000001925 0.000000834 29 6 0.000001279 0.000001186 0.000000479 30 6 0.000000533 0.000000037 -0.000000083 31 6 0.000000275 -0.000000446 -0.000000322 32 1 -0.000003097 0.000003153 0.000002879 33 1 -0.000002323 0.000000920 0.000001129 34 1 0.000000644 0.000000498 0.000000103 35 1 0.000000422 -0.000002005 -0.000001416 36 1 -0.000000828 -0.000003455 -0.000002128 37 1 -0.000001473 -0.000002291 -0.000001138 38 1 -0.000001453 -0.000001102 -0.000000387 39 1 0.000001356 0.000001872 0.000000884 40 1 0.000001355 0.000000657 0.000000127 41 1 0.000001594 0.000002094 0.000001005 42 1 0.000001569 0.000001553 0.000000630 43 1 0.000000270 -0.000000571 -0.000000441 44 1 -0.000001895 -0.000001038 -0.000000182 45 1 -0.000001796 -0.000000719 -0.000000105 46 1 0.000002894 -0.000000345 -0.000000922 47 1 0.000002908 -0.000001897 -0.000001962 48 1 0.000002787 -0.000000818 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001453 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 0.000000052 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= 9.09D-12 DEPred=-1.66D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.09825923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -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 0.000026 0.000004 NO Predicted change in Energy=-1.764156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085629 11.151009 5.101075 6 7 0 2.099154 10.864260 5.943970 7 7 0 2.720115 12.465421 4.470026 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274203 11.918043 10 6 0 3.051925 11.679428 5.526766 11 6 0 1.474364 12.097747 4.227889 12 6 0 -0.145480 10.401979 5.141272 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201461 7.295590 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745699 11.214965 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089191 6.422523 10.051705 22 6 0 0.858093 5.860015 10.892430 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297616 5.920763 8.135308 26 6 0 0.057073 9.646511 2.764077 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930797 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019778 11.711736 6.008388 33 1 0 0.825641 12.483185 3.454277 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102575 8.976083 37 1 0 -0.985691 6.857052 10.482778 38 1 0 0.698366 5.840186 11.965563 39 1 0 3.167653 4.944084 8.553197 40 1 0 1.457881 5.943482 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966640 -0.887198 43 1 0 -1.543318 11.551545 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869600 5.494343 2.822011 0.000000 6 N 5.903542 5.169920 6.066652 3.049077 1.349048 7 N 7.600612 5.291534 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038709 8.928112 10.060437 10 C 7.186168 5.817395 5.932496 3.982866 2.080086 11 C 6.561674 3.987722 5.025052 3.737043 1.345318 12 C 4.052624 3.007531 5.792423 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148087 7.894877 9.063117 20 C 3.980493 7.581794 9.431817 4.690863 5.974304 21 C 4.701271 8.664650 10.770027 6.003689 6.946043 22 C 6.075834 9.885874 11.548669 6.882478 7.847686 23 C 6.760518 10.151416 11.123768 6.684768 7.900947 24 C 6.290486 9.250085 9.833357 5.536750 7.061144 25 C 4.973159 7.935798 8.917141 4.407168 6.050370 26 C 5.253349 2.376715 3.627328 2.356213 2.963613 27 C 6.423283 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922778 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976563 6.891718 6.553126 4.702676 3.121997 33 H 6.739752 3.371369 4.819675 4.225088 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209383 10.602737 6.007183 6.785040 37 H 4.427606 8.672824 11.300094 6.506788 7.189656 38 H 6.778053 10.747001 12.588997 7.901564 8.687693 39 H 7.115990 9.694363 9.672125 5.731784 7.401208 40 H 4.910689 7.321569 7.925039 3.572330 5.577194 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363399 2.559503 4.513597 5.765325 5.376944 44 H 4.115161 2.312180 6.119310 3.364116 2.073144 45 H 3.468117 3.841205 6.736671 2.722467 2.044615 46 H 4.222896 4.648064 5.540257 2.598878 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058886 11.125122 7.617773 0.000000 10 C 1.321489 1.358154 5.688574 9.811649 0.000000 11 C 2.203812 1.321254 5.611512 11.217223 2.085850 12 C 2.428252 3.594440 3.341837 9.957998 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687488 15 C 5.701950 6.829588 3.157886 10.329808 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975125 7.989151 2.304894 7.760506 7.295616 18 C 5.184257 7.302424 1.376093 6.856753 6.486253 19 C 8.127957 10.255574 6.472094 1.163149 8.968466 20 C 5.548377 7.778868 2.454813 5.389979 6.765618 21 C 6.433612 8.692753 3.724316 4.831485 7.614246 22 C 7.146324 9.399244 4.867690 3.508778 8.213941 23 C 7.079880 9.276808 5.075494 2.592391 8.043682 24 C 6.282642 8.422728 4.238721 3.510132 7.240183 25 C 5.466496 7.634811 2.858026 4.833092 6.560817 26 C 3.970482 4.236545 4.396730 11.259696 4.553498 27 C 4.302743 4.256872 5.161150 11.412797 4.605526 28 C 5.370645 4.787572 6.516200 12.722894 5.422553 29 C 6.071533 5.271233 7.188680 13.818817 6.119117 30 C 5.841239 5.250464 6.664541 13.701314 6.079304 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501723 1.081547 33 H 3.231305 2.149673 6.098003 12.163904 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837844 8.880966 3.348658 7.721341 8.147726 37 H 6.795201 9.018868 4.065622 5.637397 8.007478 38 H 7.966373 10.206090 5.828414 3.488495 9.005226 39 H 6.557304 8.569894 4.881159 3.491465 7.384953 40 H 5.086940 7.131000 2.510436 5.649562 6.148278 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265160 14.817330 6.928574 43 H 6.645929 5.945740 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520154 4.199225 2.741643 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583723 6.565426 47 H 6.613383 7.834642 3.474053 10.542409 7.680085 48 H 6.031492 6.810635 4.159028 11.274092 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158653 4.731510 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259306 8.881904 8.854027 8.890794 9.230502 20 C 7.305622 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320727 6.463671 6.130271 6.765419 22 C 9.149054 7.396784 7.524677 7.324619 7.873632 23 C 9.148673 7.595589 7.557667 7.515908 7.905022 24 C 8.275245 6.769641 6.534993 6.570471 6.833008 25 C 7.311244 5.579254 5.285946 5.210501 5.525366 26 C 3.187478 2.502562 1.520227 2.534744 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699757 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214222 4.366170 3.844328 4.425914 4.669254 31 C 3.565265 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548027 33 H 1.080685 2.849640 3.519119 4.804054 5.818808 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698570 37 H 8.522932 6.465612 6.754541 6.299397 7.053925 38 H 9.981525 8.251847 8.484844 8.258923 8.859732 39 H 8.529385 7.239247 6.882673 7.046282 7.166820 40 H 6.775818 5.112832 4.579425 4.582288 4.737600 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323026 6.092462 5.430839 6.189788 6.112515 43 H 4.883196 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742777 7.899957 7.000927 8.754342 7.067389 33 H 5.678766 7.567944 7.152582 11.175938 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084674 4.956137 9.801102 6.064949 45 H 2.554749 3.868030 3.482115 8.045068 4.412432 46 H 2.756353 4.800023 4.171415 8.521414 5.053213 47 H 2.703748 4.533900 4.422268 9.434097 5.598106 48 H 3.435149 5.727510 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276597 8.065691 6.996284 28 C 10.018283 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451176 9.325316 30 C 10.267718 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035208 10.113273 9.079627 7.826269 32 H 7.823542 8.251834 7.974934 7.226922 6.743095 33 H 9.005254 9.959597 10.014573 9.120689 8.074664 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797584 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315497 6.349730 42 H 11.861386 12.843078 12.665590 11.468477 10.366057 43 H 11.001881 12.151926 12.250624 11.211188 9.959051 44 H 7.010638 8.165494 8.485961 7.726760 6.498285 45 H 5.331494 6.429969 6.739193 6.040899 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812390 7.961402 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003718 7.075302 33 H 3.018906 3.481518 3.849922 3.845895 3.420918 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273257 9.076828 10.449936 11.100021 10.460148 38 H 9.978312 10.545621 11.931040 12.767686 12.311530 39 H 8.080992 8.106293 9.389794 10.528992 10.516384 40 H 5.844084 6.074354 7.418300 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107403 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973354 4.161867 0.000000 34 H 4.429093 4.954909 4.911317 0.000000 35 H 2.820579 7.100366 4.726624 3.485012 0.000000 36 H 7.826835 8.702804 8.494187 5.181379 5.218363 37 H 9.080468 8.285098 9.183361 5.565415 6.814444 38 H 10.967222 8.999712 10.797576 6.948136 8.936906 39 H 9.378621 7.280336 9.397982 4.963877 8.061432 40 H 7.076263 6.399044 7.495903 2.707368 5.603929 41 H 3.371094 5.068175 4.058586 3.174317 4.530463 42 H 3.392060 7.764027 4.608198 6.933762 6.070017 43 H 2.137565 7.881431 3.954698 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052566 46 H 4.261730 7.299515 6.146604 2.623857 3.063630 47 H 4.435728 8.523276 6.748380 3.873244 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962364 2.478616 0.000000 41 H 8.189047 8.737219 9.999349 7.254170 5.385826 42 H 11.086352 12.184563 13.838433 11.504234 9.449556 43 H 9.710698 11.110909 13.067721 11.483652 9.191329 44 H 5.971073 7.013189 8.966917 8.252862 6.073579 45 H 4.767248 5.424371 7.242439 6.626223 4.571457 46 H 5.816237 6.863620 8.427882 6.311736 3.970341 47 H 5.433841 7.013328 8.901905 7.516229 5.117633 48 H 6.732683 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018020 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372591832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828682277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1476. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000003211 -0.000002113 2 9 -0.000000460 -0.000001540 -0.000000939 3 9 0.000002315 0.000003057 0.000001439 4 8 0.000000629 0.000000934 0.000000305 5 7 -0.000002147 0.000001105 0.000001065 6 7 -0.000002150 0.000001013 0.000001332 7 7 -0.000003099 0.000002431 0.000002177 8 7 0.000000379 -0.000001075 -0.000000675 9 7 -0.000000057 0.000001726 0.000001095 10 6 -0.000003028 0.000002534 0.000002492 11 6 -0.000002231 0.000001072 0.000001300 12 6 -0.000001596 -0.000000464 0.000000228 13 6 0.000000353 -0.000000061 -0.000000126 14 6 0.000000806 -0.000001414 -0.000000969 15 6 0.000002503 -0.000001031 -0.000001282 16 6 0.000000354 -0.000001616 -0.000001237 17 6 -0.000000459 -0.000002873 -0.000001756 18 6 0.000000032 -0.000001497 -0.000001054 19 6 0.000000093 0.000001030 0.000000859 20 6 -0.000000041 -0.000000912 -0.000000512 21 6 -0.000000826 -0.000001330 -0.000000788 22 6 -0.000000826 -0.000000705 -0.000000284 23 6 -0.000000137 0.000000519 0.000000278 24 6 0.000000728 0.000000961 0.000000353 25 6 0.000000696 0.000000240 0.000000037 26 6 0.000000605 0.000000409 0.000000110 27 6 0.000001355 0.000001519 0.000000618 28 6 0.000001628 0.000001894 0.000000930 29 6 0.000001289 0.000001213 0.000000463 30 6 0.000000591 0.000000018 -0.000000140 31 6 0.000000216 -0.000000330 -0.000000275 32 1 -0.000003152 0.000003167 0.000002839 33 1 -0.000002304 0.000000814 0.000001185 34 1 0.000000504 0.000000484 0.000000261 35 1 0.000000389 -0.000001990 -0.000001429 36 1 -0.000000790 -0.000003523 -0.000002091 37 1 -0.000001481 -0.000002236 -0.000001134 38 1 -0.000001438 -0.000001080 -0.000000348 39 1 0.000001366 0.000001828 0.000000895 40 1 0.000001344 0.000000652 0.000000086 41 1 0.000001570 0.000002104 0.000000989 42 1 0.000001555 0.000001544 0.000000649 43 1 0.000000270 -0.000000579 -0.000000458 44 1 -0.000001903 -0.000001032 -0.000000247 45 1 -0.000001794 -0.000000682 0.000000028 46 1 0.000002850 -0.000000334 -0.000000934 47 1 0.000002888 -0.000001916 -0.000001976 48 1 0.000002788 -0.000000835 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001453 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 0.000000048 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= -1.09D-11 DEPred=-1.76D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.42573547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.531492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701044 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048730 8.394753 4.496553 5 7 0 1.085626 11.151012 5.101070 6 7 0 2.099161 10.864264 5.943953 7 7 0 2.720094 12.465444 4.470017 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274191 11.918044 10 6 0 3.051920 11.679447 5.526748 11 6 0 1.474345 12.097758 4.227886 12 6 0 -0.145479 10.401975 5.141276 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387690 8.318526 4.368460 15 6 0 -1.373732 7.096053 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745688 11.214966 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089181 6.422543 10.051708 22 6 0 0.858101 5.860033 10.892433 23 6 0 2.036346 5.324087 10.351617 24 6 0 2.254298 5.358977 8.967166 25 6 0 1.297603 5.920734 8.135307 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197644 9.329747 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019777 11.711761 6.008363 33 1 0 0.825612 12.483196 3.454282 34 1 0 0.860968 7.951811 5.348074 35 1 0 -2.244079 8.951519 4.121464 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985671 6.857094 10.482781 38 1 0 0.698383 5.840222 11.965568 39 1 0 3.167628 4.944033 8.553194 40 1 0 1.457858 5.943437 7.062752 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530397 10.966647 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972228 11.058486 4.867402 45 1 0 -0.283419 10.075672 6.173364 46 1 0 -0.493022 6.482792 3.647104 47 1 0 -2.268684 6.487751 3.597697 48 1 0 -1.344296 7.409090 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869594 5.494334 2.822015 0.000000 6 N 5.903550 5.169914 6.066628 3.049074 1.349048 7 N 7.600610 5.291520 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341740 9 N 9.345730 12.620656 13.038712 8.928113 10.060451 10 C 7.186173 5.817385 5.932476 3.982874 2.080086 11 C 6.561667 3.987709 5.025050 3.737054 1.345318 12 C 4.052619 3.007533 5.792421 2.422961 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744859 3.805213 5.650136 2.943411 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307697 8.759633 4.032415 5.282371 19 C 8.185281 11.505860 12.148090 7.894878 9.063131 20 C 3.980492 7.581794 9.431819 4.690864 5.974312 21 C 4.701271 8.664642 10.770021 6.003682 6.946035 22 C 6.075833 9.885868 11.548664 6.882472 7.847682 23 C 6.760517 10.151416 11.123770 6.684769 7.900960 24 C 6.290485 9.250093 9.833368 5.536760 7.061173 25 C 4.973157 7.935806 8.917153 4.407179 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590264 1.356291 4.072519 3.683151 3.632072 32 H 7.976572 6.891708 6.553099 4.702683 3.121996 33 H 6.739737 3.371352 4.819687 4.225101 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360546 4.109055 36 H 2.451843 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672808 11.300081 6.506774 7.189633 38 H 6.778053 10.746990 12.588987 7.901554 8.687680 39 H 7.115987 9.694376 9.672143 5.731800 7.401249 40 H 4.910686 7.321582 7.925060 3.572354 5.577239 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115147 2.312184 6.119314 3.364116 2.073144 45 H 3.468118 3.841212 6.736668 2.722463 2.044616 46 H 4.222898 4.648065 5.540265 2.598877 5.137940 47 H 3.519458 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373334 0.000000 9 N 9.058907 11.125157 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811685 0.000000 11 C 2.203812 1.321254 5.611520 11.217245 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270816 4.339005 2.937754 9.936380 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829591 3.157884 10.329803 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975138 7.989156 2.304894 7.760505 7.295629 18 C 5.184272 7.302436 1.376093 6.856753 6.486270 19 C 8.127979 10.255607 6.472093 1.163149 8.968501 20 C 5.548396 7.778888 2.454813 5.389979 6.765642 21 C 6.433613 8.692753 3.724313 4.831485 7.614251 22 C 7.146329 9.399250 4.867688 3.508779 8.213951 23 C 7.079902 9.276837 5.075493 2.592391 8.043715 24 C 6.282680 8.422778 4.238722 3.510132 7.240236 25 C 5.466536 7.634858 2.858027 4.833092 6.560867 26 C 3.970469 4.236539 4.396731 11.259698 4.553488 27 C 4.302724 4.256868 5.161152 11.412799 4.605512 28 C 5.370623 4.787562 6.516202 12.722896 5.422534 29 C 6.071512 5.271215 7.188681 13.818819 6.119095 30 C 5.841222 5.250445 6.664542 13.701315 6.079284 31 C 4.860587 4.753966 5.332191 12.487254 5.347583 32 H 2.100277 2.150284 6.310804 9.501769 1.081547 33 H 3.231305 2.149673 6.098007 12.163922 3.146041 34 H 3.220338 4.959860 1.883495 8.088091 4.327524 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837858 8.880971 3.348658 7.721339 8.147740 37 H 6.795187 9.018848 4.065617 5.637398 8.007465 38 H 7.966369 10.206085 5.828411 3.488495 9.005225 39 H 6.557354 8.569962 4.881162 3.491464 7.385023 40 H 5.086995 7.131065 2.510440 5.649563 6.148345 41 H 4.084749 4.315102 4.907275 10.598839 4.391760 42 H 7.009712 5.978366 8.265161 14.817333 6.928550 43 H 6.645915 5.945718 7.426262 14.618494 6.865278 44 H 3.260386 3.971233 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756952 46 H 5.585000 6.840572 2.961147 9.583716 6.565432 47 H 6.613384 7.834645 3.474052 10.542406 7.680089 48 H 6.031485 6.810634 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158653 4.731506 4.782189 3.914761 4.692840 18 C 6.609503 4.329694 4.227928 3.662465 4.346790 19 C 10.259327 8.881904 8.854028 8.890793 9.230498 20 C 7.305633 5.296642 5.227192 4.916818 5.465513 21 C 8.280675 6.320712 6.463662 6.130268 6.765419 22 C 9.149052 7.396772 7.524670 7.324616 7.873632 23 C 9.148691 7.595588 7.557667 7.515906 7.905018 24 C 8.275281 6.769653 6.535001 6.570472 6.833002 25 C 7.311279 5.579267 5.285955 5.210502 5.525359 26 C 3.187473 2.502561 1.520227 2.534745 3.002297 27 C 3.547433 3.557400 2.528983 3.631943 3.689083 28 C 4.179702 4.690363 3.804121 4.784726 4.699761 29 C 4.498670 5.047430 4.346545 5.135826 5.140769 30 C 4.214208 4.366170 3.844328 4.425915 4.669257 31 C 3.565253 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519121 4.804050 5.818808 34 H 4.338194 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685112 5.841078 4.953383 5.698571 37 H 8.522907 6.465585 6.754525 6.299391 7.053927 38 H 9.981513 8.251828 8.484833 8.258919 8.859733 39 H 8.529436 7.239268 6.882687 7.046284 7.166811 40 H 6.775869 5.112859 4.579443 4.582292 4.737589 41 H 3.843127 3.799798 2.721869 3.875352 3.838899 42 H 5.323014 6.092462 5.430840 6.189789 6.112519 43 H 4.883180 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199843 7.934000 12.646731 9.046243 31 C 4.513043 6.827968 6.574226 11.410095 7.713690 32 H 6.742789 7.899975 7.000950 8.754387 7.067420 33 H 5.678762 7.567936 7.152582 11.175954 7.999195 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084662 4.956128 9.801098 6.064942 45 H 2.554751 3.868029 3.482112 8.045064 4.412428 46 H 2.756352 4.800023 4.171413 8.521407 5.053210 47 H 2.703750 4.533904 4.422270 9.434094 5.598106 48 H 3.435150 5.727512 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970250 9.002732 8.953858 7.854235 6.653600 27 C 8.631961 9.526694 9.276599 8.065701 6.996295 28 C 10.018276 10.911243 10.636136 9.404704 8.362132 29 C 10.782672 11.776741 11.628587 10.451186 9.325326 30 C 10.267710 11.364894 11.380585 10.295884 9.077248 31 C 8.911581 10.035201 10.113273 9.079635 7.826278 32 H 7.823554 8.251852 7.974976 7.226984 6.743153 33 H 9.005242 9.959590 10.014586 9.120720 8.074693 34 H 5.036429 5.925831 5.772512 4.664975 3.476290 35 H 6.797580 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577512 7.315507 6.349742 42 H 11.861379 12.843072 12.665591 11.468487 10.366067 43 H 11.001873 12.151919 12.250624 11.211196 9.959059 44 H 7.010618 8.165477 8.485956 7.726767 6.498294 45 H 5.331476 6.429953 6.739189 6.040907 4.859255 46 H 6.417607 7.396497 7.258842 6.092109 4.864793 47 H 6.812396 7.961406 8.093381 7.110744 5.799121 48 H 7.819727 8.912242 8.891405 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214687 7.003691 7.075280 33 H 3.018907 3.481527 3.849929 3.845894 3.420908 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273242 9.076814 10.449922 11.100006 10.460132 38 H 9.978302 10.545611 11.931030 12.767675 12.311519 39 H 8.081007 8.106311 9.389811 10.529009 10.516399 40 H 5.844102 6.074375 7.418319 8.428369 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684561 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207392 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429093 4.954925 4.911328 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826834 8.702824 8.494178 5.181379 5.218364 37 H 9.080452 8.285090 9.183331 5.565402 6.814438 38 H 10.967211 8.999718 10.797559 6.948128 8.936903 39 H 9.378635 7.280417 9.398027 4.963891 8.061436 40 H 7.076279 6.399119 7.495948 2.707391 5.603933 41 H 3.371094 5.068162 4.058601 3.174318 4.530464 42 H 3.392060 7.763997 4.608196 6.933762 6.070017 43 H 2.137565 7.881408 3.954683 6.553470 4.571054 44 H 2.792006 5.162235 2.694242 3.639104 2.571641 45 H 4.094199 4.606681 3.797305 2.549806 3.052574 46 H 4.261734 7.299522 6.146610 2.623853 3.063630 47 H 4.435729 8.523281 6.748377 3.873242 2.518946 48 H 3.082652 7.767274 5.619037 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737206 9.999340 7.254188 5.385849 42 H 11.086352 12.184548 13.838422 11.504250 9.449574 43 H 9.710697 11.110893 13.067710 11.483667 9.191344 44 H 5.971061 7.013156 8.966893 8.252879 6.073599 45 H 4.767247 5.424342 7.242417 6.626239 4.571480 46 H 5.816237 6.863621 8.427882 6.311724 3.970326 47 H 5.433846 7.013338 8.901912 7.516215 5.117616 48 H 6.732685 8.112856 9.909471 8.021016 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503279 0.000000 45 H 4.540845 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917780 4.842367 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371731249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827821458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3481 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000317 -0.000003236 -0.000002063 2 9 -0.000000452 -0.000001505 -0.000000853 3 9 0.000002324 0.000003049 0.000001464 4 8 0.000000704 0.000000760 0.000000453 5 7 -0.000002002 0.000000416 0.000000849 6 7 -0.000002543 0.000001927 0.000001757 7 7 -0.000002801 0.000002260 0.000002142 8 7 0.000000457 -0.000000906 -0.000000757 9 7 -0.000000042 0.000001691 0.000001107 10 6 -0.000002708 0.000002147 0.000002234 11 6 -0.000002662 0.000001529 0.000001695 12 6 -0.000001394 -0.000000320 0.000000026 13 6 0.000000065 -0.000000113 -0.000000086 14 6 0.000000824 -0.000001211 -0.000001123 15 6 0.000002424 -0.000001114 -0.000001325 16 6 0.000000417 -0.000001796 -0.000001221 17 6 -0.000000395 -0.000002764 -0.000001744 18 6 -0.000000053 -0.000001661 -0.000001090 19 6 0.000000108 0.000001070 0.000000886 20 6 -0.000000064 -0.000000875 -0.000000612 21 6 -0.000000846 -0.000001393 -0.000000710 22 6 -0.000000953 -0.000000664 -0.000000215 23 6 -0.000000056 0.000000459 0.000000260 24 6 0.000000769 0.000000952 0.000000345 25 6 0.000000726 0.000000322 -0.000000011 26 6 0.000000551 0.000000285 0.000000055 27 6 0.000001264 0.000001507 0.000000723 28 6 0.000001653 0.000001919 0.000000840 29 6 0.000001275 0.000001192 0.000000485 30 6 0.000000563 0.000000032 -0.000000113 31 6 0.000000247 -0.000000430 -0.000000315 32 1 -0.000003128 0.000003152 0.000002855 33 1 -0.000002336 0.000000904 0.000001123 34 1 0.000000632 0.000000494 0.000000140 35 1 0.000000409 -0.000001997 -0.000001419 36 1 -0.000000812 -0.000003462 -0.000002129 37 1 -0.000001463 -0.000002289 -0.000001133 38 1 -0.000001435 -0.000001113 -0.000000353 39 1 0.000001389 0.000001852 0.000000899 40 1 0.000001360 0.000000656 0.000000125 41 1 0.000001595 0.000002092 0.000001007 42 1 0.000001566 0.000001549 0.000000640 43 1 0.000000271 -0.000000574 -0.000000441 44 1 -0.000001907 -0.000001017 -0.000000213 45 1 -0.000001800 -0.000000713 -0.000000075 46 1 0.000002886 -0.000000345 -0.000000926 47 1 0.000002903 -0.000001902 -0.000001966 48 1 0.000002787 -0.000000818 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001453 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 0.000000049 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= 7.59D-11 DEPred=-9.53D-12 R=-7.97D+00 Trust test=-7.97D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.79411654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09635 -0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.454872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794029 2.825017 3 9 0 2.453624 9.489741 0.045720 4 8 0 1.048727 8.394755 4.496551 5 7 0 1.085632 11.151008 5.101075 6 7 0 2.099156 10.864259 5.943972 7 7 0 2.720120 12.465416 4.470024 8 7 0 -0.528353 7.361666 6.474601 9 7 0 3.815263 4.274206 11.918044 10 6 0 3.051928 11.679425 5.526766 11 6 0 1.474368 12.097744 4.227887 12 6 0 -0.145478 10.401980 5.141272 13 6 0 -0.085829 9.166867 4.199560 14 6 0 -1.387694 8.318532 4.368461 15 6 0 -1.373741 7.096060 3.443591 16 6 0 -1.518342 7.871266 5.796139 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036882 7.762692 19 6 0 3.017585 4.745702 11.214967 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089196 6.422513 10.051705 22 6 0 0.858088 5.860006 10.892430 23 6 0 2.036351 5.324097 10.351617 24 6 0 2.254319 5.359020 8.967169 25 6 0 1.297621 5.920774 8.135310 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341931 9.809625 0.732616 29 6 0 0.382596 10.608159 0.125777 30 6 0 -0.760674 10.930798 0.851129 31 6 0 -0.902511 10.449402 2.143533 32 1 0 4.019781 11.711733 6.008389 33 1 0 0.825647 12.483182 3.454274 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951527 4.121467 36 1 0 -2.739456 7.102570 8.976081 37 1 0 -0.985701 6.857034 10.482777 38 1 0 0.698357 5.840169 11.965562 39 1 0 3.167663 4.944104 8.553199 40 1 0 1.457890 5.943500 7.062757 41 1 0 1.969167 8.714694 2.472973 42 1 0 0.530387 10.966638 -0.887199 43 1 0 -1.543318 11.551547 0.427775 44 1 0 -0.972222 11.058496 4.867395 45 1 0 -0.283426 10.075679 6.173360 46 1 0 -0.493031 6.482798 3.647099 47 1 0 -2.268693 6.487758 3.597701 48 1 0 -1.344310 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869600 5.494345 2.822010 0.000000 6 N 5.903545 5.169920 6.066657 3.049078 1.349048 7 N 7.600616 5.291535 5.338552 4.400516 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620655 13.038710 8.928113 10.060436 10 C 7.186171 5.817395 5.932500 3.982865 2.080086 11 C 6.561679 3.987723 5.025052 3.737041 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744853 3.805212 5.650130 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523103 4.945674 5.866506 18 C 2.542094 6.307699 8.759631 4.032416 5.282367 19 C 8.185283 11.505860 12.148088 7.894878 9.063116 20 C 3.980493 7.581795 9.431817 4.690864 5.974304 21 C 4.701271 8.664653 10.770030 6.003693 6.946051 22 C 6.075833 9.885877 11.548672 6.882482 7.847692 23 C 6.760519 10.151416 11.123768 6.684769 7.900946 24 C 6.290487 9.250083 9.833354 5.536747 7.061136 25 C 4.973159 7.935796 8.917138 4.407164 6.050362 26 C 5.253351 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845739 3.620655 2.355084 4.944346 5.053962 30 C 6.922780 2.347202 3.613452 4.795263 4.638898 31 C 5.590267 1.356292 4.072519 3.683150 3.632081 32 H 7.976566 6.891719 6.553130 4.702676 3.121997 33 H 6.739757 3.371370 4.819672 4.225085 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216569 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209385 10.602737 6.007184 6.785044 37 H 4.427605 8.672830 11.300100 6.506795 7.189670 38 H 6.778052 10.747006 12.589003 7.901569 8.687703 39 H 7.115990 9.694358 9.672119 5.731778 7.401194 40 H 4.910690 7.321563 7.925032 3.572321 5.577178 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884602 4.509108 2.598153 5.988992 6.016786 43 H 7.363401 2.559503 4.513597 5.765325 5.376945 44 H 4.115166 2.312180 6.119311 3.364116 2.073144 45 H 3.468122 3.841205 6.736672 2.722467 2.044615 46 H 4.222894 4.648064 5.540255 2.598878 5.137938 47 H 3.519448 4.381917 6.627877 3.930629 5.937805 48 H 4.645582 3.478846 4.927512 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373317 0.000000 9 N 9.058883 11.125118 7.617774 0.000000 10 C 1.321489 1.358154 5.688572 9.811645 0.000000 11 C 2.203812 1.321254 5.611510 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270821 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701951 6.829587 3.157887 10.329810 6.703238 16 C 4.697462 6.389786 1.303871 8.880535 5.954999 17 C 5.975128 7.989154 2.304894 7.760507 7.295619 18 C 5.184258 7.302424 1.376093 6.856754 6.486253 19 C 8.127955 10.255570 6.472095 1.163149 8.968463 20 C 5.548377 7.778867 2.454813 5.389980 6.765618 21 C 6.433619 8.692761 3.724317 4.831485 7.614253 22 C 7.146330 9.399250 4.867691 3.508779 8.213947 23 C 7.079878 9.276805 5.075494 2.592391 8.043679 24 C 6.282632 8.422717 4.238720 3.510132 7.240171 25 C 5.466486 7.634800 2.858025 4.833092 6.560805 26 C 3.970484 4.236544 4.396729 11.259697 4.553499 27 C 4.302747 4.256872 5.161150 11.412798 4.605528 28 C 5.370649 4.787573 6.516200 12.722894 5.422557 29 C 6.071536 5.271234 7.188679 13.818818 6.119120 30 C 5.841241 5.250465 6.664541 13.701314 6.079306 31 C 4.860600 4.753980 5.332191 12.487253 5.347598 32 H 2.100277 2.150284 6.310781 9.501719 1.081547 33 H 3.231305 2.149673 6.098001 12.163902 3.146042 34 H 3.220332 4.959840 1.883494 8.088091 4.327507 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837847 8.880971 3.348658 7.721342 8.147731 37 H 6.795215 9.018883 4.065623 5.637397 8.007493 38 H 7.966384 10.206102 5.828415 3.488495 9.005238 39 H 6.557287 8.569875 4.881159 3.491465 7.384934 40 H 5.086922 7.130980 2.510435 5.649563 6.148257 41 H 4.084772 4.315097 4.907272 10.598838 4.391771 42 H 7.009737 5.978387 8.265159 14.817331 6.928578 43 H 6.645931 5.945742 7.426261 14.618494 6.865300 44 H 3.260384 3.971237 4.055451 10.893037 4.124816 45 H 2.520154 4.199225 2.741642 9.135520 3.756951 46 H 5.585003 6.840561 2.961152 9.583726 6.565426 47 H 6.613384 7.834641 3.474054 10.542411 7.680085 48 H 6.031494 6.810634 4.159029 11.274095 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158657 4.731514 4.782191 3.914760 4.692837 18 C 6.609499 4.329699 4.227930 3.662466 4.346791 19 C 10.259304 8.881904 8.854028 8.890795 9.230504 20 C 7.305622 5.296644 5.227193 4.916818 5.465515 21 C 8.280690 6.320733 6.463674 6.130273 6.765418 22 C 9.149060 7.396789 7.524680 7.324620 7.873632 23 C 9.148671 7.595589 7.557667 7.515908 7.905024 24 C 8.275235 6.769635 6.534990 6.570471 6.833011 25 C 7.311235 5.579248 5.285942 5.210500 5.525369 26 C 3.187477 2.502562 1.520227 2.534743 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689079 28 C 4.179707 4.690365 3.804121 4.784723 4.699755 29 C 4.498682 5.047431 4.346545 5.135824 5.140764 30 C 4.214223 4.366170 3.844328 4.425913 4.669253 31 C 3.565265 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548027 33 H 1.080685 2.849640 3.519117 4.804053 5.818807 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872051 2.747354 2.170375 1.093202 2.158649 36 H 8.077959 5.685120 5.841080 4.953382 5.698567 37 H 8.522947 6.465623 6.754548 6.299399 7.053924 38 H 9.981535 8.251855 8.484849 8.258925 8.859732 39 H 8.529369 7.239238 6.882668 7.046281 7.166824 40 H 6.775801 5.112821 4.579417 4.582287 4.737604 41 H 3.843121 3.799800 2.721869 3.875349 3.838894 42 H 5.323027 6.092463 5.430839 6.189787 6.112514 43 H 4.883197 5.049011 4.694394 5.099569 5.382868 44 H 2.734010 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977926 4.208722 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717118 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451801 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519828 10.428448 7.313931 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577017 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742777 7.899959 7.000927 8.754338 7.067388 33 H 5.678767 7.567948 7.152583 11.175936 7.999190 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824618 2.747237 2.727793 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174812 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364409 5.084678 4.956139 9.801102 6.064950 45 H 2.554750 3.868035 3.482117 8.045068 4.412433 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533897 4.422268 9.434099 5.598107 48 H 3.435149 5.727509 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953858 7.854224 6.653587 27 C 8.631971 9.526703 9.276598 8.065688 6.996280 28 C 10.018286 10.911252 10.636135 9.404691 8.362118 29 C 10.782683 11.776751 11.628586 10.451173 9.325313 30 C 10.267721 11.364904 11.380585 10.295873 9.077236 31 C 8.911593 10.035211 10.113273 9.079624 7.826266 32 H 7.823550 8.251840 7.974930 7.226908 6.743082 33 H 9.005262 9.959602 10.014572 9.120680 8.074656 34 H 5.036440 5.925839 5.772511 4.664963 3.476275 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577510 7.315493 6.349726 42 H 11.861390 12.843081 12.665590 11.468474 10.366053 43 H 11.001885 12.151929 12.250624 11.211186 9.959048 44 H 7.010645 8.165499 8.485961 7.726755 6.498280 45 H 5.331500 6.429974 6.739193 6.040893 4.859238 46 H 6.417607 7.396499 7.258851 6.092122 4.864806 47 H 6.812388 7.961401 8.093385 7.110758 5.799134 48 H 7.819728 8.912244 8.891412 7.766875 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430781 6.214715 7.003721 7.075305 33 H 3.018904 3.481515 3.849919 3.845893 3.420917 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197052 37 H 8.273263 9.076834 10.449943 11.100028 10.460154 38 H 9.978317 10.545627 11.931046 12.767691 12.311535 39 H 8.080987 8.106288 9.389788 10.528987 10.516379 40 H 5.844077 6.074347 7.418292 8.428345 8.269189 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466090 5.684564 6.107404 5.411574 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665498 3.207390 3.968314 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429092 4.954908 4.911314 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826836 8.702808 8.494193 5.181380 5.218363 37 H 9.080474 8.285113 9.183375 5.565421 6.814446 38 H 10.967227 8.999724 10.797586 6.948141 8.936908 39 H 9.378616 7.280314 9.397967 4.963871 8.061431 40 H 7.076257 6.399022 7.495887 2.707359 5.603928 41 H 3.371094 5.068178 4.058583 3.174317 4.530463 42 H 3.392060 7.764031 4.608197 6.933762 6.070016 43 H 2.137565 7.881433 3.954698 6.553470 4.571054 44 H 2.792002 5.162236 2.694248 3.639106 2.571645 45 H 4.094196 4.606678 3.797308 2.549809 3.052565 46 H 4.261729 7.299515 6.146601 2.623858 3.063630 47 H 4.435728 8.523276 6.748379 3.873245 2.518947 48 H 3.082648 7.767279 5.619036 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962365 2.478615 0.000000 41 H 8.189047 8.737225 9.999355 7.254164 5.385818 42 H 11.086352 12.184569 13.838438 11.504228 9.449549 43 H 9.710699 11.110915 13.067726 11.483648 9.191323 44 H 5.971078 7.013200 8.966925 8.252854 6.073569 45 H 4.767253 5.424383 7.242447 6.626214 4.571445 46 H 5.816235 6.863619 8.427882 6.311741 3.970347 47 H 5.433837 7.013323 8.901902 7.516235 5.117641 48 H 6.732681 8.112856 9.909472 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524536 6.458488 6.095849 4.759807 4.397127 47 H 4.917694 6.928892 6.018019 4.917785 4.842363 48 H 3.562237 5.191764 4.590866 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371765113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827855599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1602 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3084 751. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 -0.000003223 -0.000002093 2 9 -0.000000476 -0.000001542 -0.000000930 3 9 0.000002312 0.000003059 0.000001443 4 8 0.000000639 0.000000924 0.000000301 5 7 -0.000002256 0.000001031 0.000001159 6 7 -0.000002144 0.000000992 0.000001277 7 7 -0.000003006 0.000002400 0.000002353 8 7 0.000000406 -0.000001076 -0.000000725 9 7 -0.000000066 0.000001729 0.000001088 10 6 -0.000003001 0.000002648 0.000002371 11 6 -0.000002191 0.000001044 0.000001248 12 6 -0.000001594 -0.000000433 0.000000238 13 6 0.000000358 -0.000000064 -0.000000124 14 6 0.000000804 -0.000001412 -0.000000974 15 6 0.000002500 -0.000001025 -0.000001281 16 6 0.000000360 -0.000001613 -0.000001232 17 6 -0.000000528 -0.000002860 -0.000001743 18 6 0.000000014 -0.000001478 -0.000001073 19 6 -0.000000000 0.000001090 0.000000776 20 6 -0.000000020 -0.000000926 -0.000000484 21 6 -0.000000829 -0.000001332 -0.000000752 22 6 -0.000000743 -0.000000748 -0.000000308 23 6 -0.000000110 0.000000501 0.000000301 24 6 0.000000737 0.000000948 0.000000458 25 6 0.000000723 0.000000230 0.000000022 26 6 0.000000597 0.000000419 0.000000115 27 6 0.000001357 0.000001518 0.000000617 28 6 0.000001635 0.000001897 0.000000917 29 6 0.000001284 0.000001214 0.000000469 30 6 0.000000598 0.000000018 -0.000000152 31 6 0.000000234 -0.000000333 -0.000000277 32 1 -0.000003186 0.000003156 0.000002836 33 1 -0.000002353 0.000000829 0.000001137 34 1 0.000000502 0.000000487 0.000000263 35 1 0.000000392 -0.000001990 -0.000001429 36 1 -0.000000786 -0.000003524 -0.000002094 37 1 -0.000001481 -0.000002230 -0.000001136 38 1 -0.000001439 -0.000001073 -0.000000362 39 1 0.000001350 0.000001830 0.000000893 40 1 0.000001340 0.000000650 0.000000076 41 1 0.000001572 0.000002103 0.000000993 42 1 0.000001555 0.000001544 0.000000649 43 1 0.000000269 -0.000000579 -0.000000458 44 1 -0.000001897 -0.000001034 -0.000000252 45 1 -0.000001794 -0.000000679 0.000000030 46 1 0.000002853 -0.000000335 -0.000000934 47 1 0.000002888 -0.000001917 -0.000001977 48 1 0.000002788 -0.000000837 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 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= -2.05D-11 DEPred=-1.45D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.51884735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.257998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701043 2 9 0 -2.023376 10.794023 2.825017 3 9 0 2.453634 9.489755 0.045727 4 8 0 1.048730 8.394753 4.496553 5 7 0 1.085627 11.151011 5.101070 6 7 0 2.099162 10.864262 5.943953 7 7 0 2.720097 12.465441 4.470017 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815256 4.274194 11.918045 10 6 0 3.051922 11.679444 5.526749 11 6 0 1.474348 12.097756 4.227886 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387690 8.318527 4.368460 15 6 0 -1.373733 7.096055 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201461 7.295588 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017579 4.745691 11.214967 20 6 0 0.113073 6.454863 8.663756 21 6 0 -0.089184 6.422539 10.051708 22 6 0 0.858099 5.860029 10.892433 23 6 0 2.036346 5.324089 10.351617 24 6 0 2.254301 5.358984 8.967167 25 6 0 1.297605 5.920740 8.135307 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019779 11.711758 6.008364 33 1 0 0.825616 12.483194 3.454281 34 1 0 0.860967 7.951812 5.348074 35 1 0 -2.244079 8.951520 4.121465 36 1 0 -2.739454 7.102571 8.976083 37 1 0 -0.985676 6.857085 10.482781 38 1 0 0.698379 5.840214 11.965568 39 1 0 3.167633 4.944043 8.553195 40 1 0 1.457863 5.943446 7.062753 41 1 0 1.969175 8.714700 2.472978 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972227 11.058487 4.867402 45 1 0 -0.283418 10.075673 6.173364 46 1 0 -0.493024 6.482793 3.647103 47 1 0 -2.268686 6.487752 3.597698 48 1 0 -1.344298 7.409092 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869594 5.494335 2.822014 0.000000 6 N 5.903552 5.169915 6.066630 3.049074 1.349048 7 N 7.600612 5.291521 5.338544 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038712 8.928113 10.060449 10 C 7.186175 5.817385 5.932478 3.982874 2.080086 11 C 6.561670 3.987710 5.025050 3.737053 1.345318 12 C 4.052622 3.007533 5.792422 2.422961 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744857 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866506 18 C 2.542094 6.307697 8.759633 4.032416 5.282371 19 C 8.185281 11.505860 12.148090 7.894878 9.063128 20 C 3.980492 7.581794 9.431819 4.690864 5.974312 21 C 4.701271 8.664643 10.770023 6.003684 6.946038 22 C 6.075833 9.885869 11.548666 6.882474 7.847684 23 C 6.760517 10.151416 11.123771 6.684769 7.900958 24 C 6.290485 9.250091 9.833367 5.536758 7.061167 25 C 4.973157 7.935804 8.917151 4.407177 6.050394 26 C 5.253349 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053950 30 C 6.922778 2.347202 3.613452 4.795263 4.638887 31 C 5.590265 1.356291 4.072519 3.683151 3.632072 32 H 7.976574 6.891709 6.553102 4.702683 3.121996 33 H 6.739741 3.371353 4.819685 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109055 36 H 2.451843 7.209383 10.602739 6.007184 6.785045 37 H 4.427606 8.672811 11.300084 6.506777 7.189639 38 H 6.778053 10.746992 12.588990 7.901556 8.687684 39 H 7.115988 9.694373 9.672141 5.731797 7.401241 40 H 4.910686 7.321580 7.925056 3.572349 5.577230 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363398 2.559503 4.513596 5.765325 5.376935 44 H 4.115151 2.312184 6.119314 3.364116 2.073144 45 H 3.468121 3.841212 6.736668 2.722463 2.044616 46 H 4.222896 4.648065 5.540264 2.598877 5.137940 47 H 3.519455 4.381915 6.627882 3.930628 5.937805 48 H 4.645586 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373332 0.000000 9 N 9.058904 11.125153 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811680 0.000000 11 C 2.203812 1.321254 5.611519 11.217242 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339004 2.937754 9.936380 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687491 15 C 5.701947 6.829591 3.157884 10.329805 6.703240 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975140 7.989158 2.304894 7.760506 7.295630 18 C 5.184272 7.302436 1.376093 6.856753 6.486270 19 C 8.127976 10.255603 6.472093 1.163149 8.968497 20 C 5.548394 7.778886 2.454813 5.389979 6.765641 21 C 6.433616 8.692756 3.724314 4.831485 7.614253 22 C 7.146331 9.399252 4.867688 3.508779 8.213953 23 C 7.079899 9.276834 5.075493 2.592391 8.043711 24 C 6.282673 8.422771 4.238721 3.510132 7.240228 25 C 5.466529 7.634851 2.858027 4.833092 6.560860 26 C 3.970470 4.236539 4.396731 11.259697 4.553488 27 C 4.302725 4.256869 5.161152 11.412799 4.605513 28 C 5.370624 4.787563 6.516202 12.722896 5.422536 29 C 6.071513 5.271217 7.188681 13.818819 6.119096 30 C 5.841223 5.250446 6.664542 13.701315 6.079285 31 C 4.860587 4.753966 5.332191 12.487254 5.347584 32 H 2.100277 2.150284 6.310802 9.501764 1.081547 33 H 3.231305 2.149673 6.098006 12.163919 3.146041 34 H 3.220337 4.959859 1.883495 8.088091 4.327523 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837860 8.880974 3.348658 7.721339 8.147742 37 H 6.795193 9.018855 4.065618 5.637398 8.007471 38 H 7.966373 10.206089 5.828412 3.488495 9.005230 39 H 6.557344 8.569951 4.881161 3.491464 7.385011 40 H 5.086984 7.131054 2.510439 5.649563 6.148334 41 H 4.084750 4.315102 4.907275 10.598840 4.391761 42 H 7.009713 5.978368 8.265161 14.817333 6.928552 43 H 6.645915 5.945719 7.426262 14.618494 6.865280 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756952 46 H 5.585000 6.840572 2.961148 9.583718 6.565432 47 H 6.613384 7.834645 3.474053 10.542408 7.680089 48 H 6.031485 6.810634 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731508 4.782190 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259324 8.881903 8.854028 8.890793 9.230499 20 C 7.305632 5.296642 5.227193 4.916818 5.465513 21 C 8.280678 6.320714 6.463664 6.130268 6.765419 22 C 9.149054 7.396773 7.524672 7.324616 7.873632 23 C 9.148688 7.595587 7.557667 7.515907 7.905019 24 C 8.275275 6.769649 6.534999 6.570472 6.833004 25 C 7.311273 5.579264 5.285953 5.210502 5.525361 26 C 3.187473 2.502561 1.520227 2.534745 3.002296 27 C 3.547432 3.557401 2.528983 3.631943 3.689083 28 C 4.179702 4.690363 3.804121 4.784725 4.699760 29 C 4.498671 5.047431 4.346545 5.135825 5.140768 30 C 4.214208 4.366170 3.844328 4.425914 4.669257 31 C 3.565253 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519121 4.804050 5.818807 34 H 4.338192 2.656878 1.921419 2.480037 3.058310 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077956 5.685114 5.841079 4.953383 5.698570 37 H 8.522914 6.465590 6.754528 6.299392 7.053927 38 H 9.981517 8.251831 8.484835 8.258920 8.859733 39 H 8.529427 7.239263 6.882684 7.046284 7.166814 40 H 6.775860 5.112852 4.579439 4.582291 4.737592 41 H 3.843126 3.799798 2.721869 3.875351 3.838898 42 H 5.323015 6.092462 5.430840 6.189789 6.112519 43 H 4.883180 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517351 7.879109 11.761414 8.698706 29 C 6.577019 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646731 9.046243 31 C 4.513044 6.827968 6.574227 11.410094 7.713690 32 H 6.742789 7.899976 7.000950 8.754382 7.067418 33 H 5.678762 7.567939 7.152582 11.175952 7.999195 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113835 6.241523 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571234 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084665 4.956129 9.801098 6.064942 45 H 2.554752 3.868031 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171413 8.521409 5.053211 47 H 2.703750 4.533902 4.422270 9.434096 5.598107 48 H 3.435149 5.727511 5.398276 10.192250 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854234 6.653599 27 C 8.631962 9.526696 9.276599 8.065700 6.996293 28 C 10.018278 10.911244 10.636136 9.404703 8.362130 29 C 10.782674 11.776743 11.628587 10.451184 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911583 10.035202 10.113273 9.079633 7.826276 32 H 7.823557 8.251853 7.974972 7.226975 6.743145 33 H 9.005245 9.959592 10.014584 9.120714 8.074688 34 H 5.036431 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315506 6.349740 42 H 11.861381 12.843073 12.665592 11.468485 10.366065 43 H 11.001875 12.151920 12.250624 11.211195 9.959057 44 H 7.010621 8.165479 8.485956 7.726764 6.498291 45 H 5.331479 6.429955 6.739188 6.040903 4.859251 46 H 6.417607 7.396498 7.258844 6.092111 4.864795 47 H 6.812395 7.961406 8.093382 7.110747 5.799124 48 H 7.819727 8.912242 8.891406 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214689 7.003693 7.075282 33 H 3.018906 3.481525 3.849927 3.845893 3.420908 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271946 8.291978 9.588567 10.018196 9.197051 37 H 8.273245 9.076817 10.449925 11.100009 10.460135 38 H 9.978304 10.545614 11.931033 12.767678 12.311521 39 H 8.081005 8.106308 9.389809 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429093 4.954924 4.911326 0.000000 35 H 2.820579 7.100367 4.726614 3.485011 0.000000 36 H 7.826835 8.702826 8.494181 5.181380 5.218364 37 H 9.080455 8.285097 9.183337 5.565405 6.814439 38 H 10.967213 8.999722 10.797563 6.948130 8.936903 39 H 9.378633 7.280404 9.398019 4.963888 8.061435 40 H 7.076276 6.399107 7.495939 2.707387 5.603933 41 H 3.371094 5.068164 4.058599 3.174319 4.530464 42 H 3.392060 7.764000 4.608196 6.933762 6.070016 43 H 2.137565 7.881409 3.954683 6.553470 4.571054 44 H 2.792006 5.162235 2.694242 3.639104 2.571642 45 H 4.094199 4.606680 3.797305 2.549806 3.052573 46 H 4.261734 7.299522 6.146609 2.623854 3.063630 47 H 4.435729 8.523281 6.748376 3.873243 2.518946 48 H 3.082651 7.767275 5.619036 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737209 9.999343 7.254185 5.385845 42 H 11.086352 12.184551 13.838424 11.504247 9.449571 43 H 9.710698 11.110896 13.067712 11.483664 9.191341 44 H 5.971065 7.013161 8.966897 8.252874 6.073594 45 H 4.767250 5.424347 7.242421 6.626234 4.571474 46 H 5.816236 6.863621 8.427882 6.311727 3.970330 47 H 5.433843 7.013336 8.901911 7.516220 5.117620 48 H 6.732684 8.112856 9.909471 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842367 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371555476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827645695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3469. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1324 703. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000003236 -0.000002066 2 9 -0.000000452 -0.000001499 -0.000000859 3 9 0.000002330 0.000003048 0.000001462 4 8 0.000000692 0.000000756 0.000000454 5 7 -0.000001878 0.000000374 0.000000879 6 7 -0.000002647 0.000001995 0.000001726 7 7 -0.000002741 0.000002289 0.000002114 8 7 0.000000452 -0.000000889 -0.000000771 9 7 0.000000028 0.000001647 0.000001170 10 6 -0.000002699 0.000002084 0.000002259 11 6 -0.000002821 0.000001514 0.000001714 12 6 -0.000001348 -0.000000264 0.000000027 13 6 0.000000039 -0.000000120 -0.000000090 14 6 0.000000828 -0.000001202 -0.000001135 15 6 0.000002416 -0.000001121 -0.000001331 16 6 0.000000426 -0.000001812 -0.000001215 17 6 -0.000000393 -0.000002755 -0.000001748 18 6 -0.000000066 -0.000001669 -0.000001092 19 6 -0.000000242 0.000001282 0.000000578 20 6 -0.000000060 -0.000000872 -0.000000630 21 6 -0.000000828 -0.000001412 -0.000000622 22 6 -0.000000761 -0.000000753 -0.000000282 23 6 0.000000076 0.000000382 0.000000364 24 6 0.000000749 0.000000935 0.000000574 25 6 0.000000800 0.000000288 -0.000000011 26 6 0.000000565 0.000000270 0.000000049 27 6 0.000001243 0.000001506 0.000000744 28 6 0.000001656 0.000001917 0.000000841 29 6 0.000001276 0.000001194 0.000000482 30 6 0.000000549 0.000000037 -0.000000102 31 6 0.000000257 -0.000000446 -0.000000316 32 1 -0.000003103 0.000003156 0.000002865 33 1 -0.000002322 0.000000913 0.000001126 34 1 0.000000640 0.000000501 0.000000123 35 1 0.000000416 -0.000002003 -0.000001416 36 1 -0.000000817 -0.000003462 -0.000002123 37 1 -0.000001480 -0.000002281 -0.000001141 38 1 -0.000001459 -0.000001096 -0.000000402 39 1 0.000001340 0.000001877 0.000000884 40 1 0.000001349 0.000000660 0.000000115 41 1 0.000001595 0.000002094 0.000001006 42 1 0.000001568 0.000001551 0.000000636 43 1 0.000000271 -0.000000573 -0.000000441 44 1 -0.000001899 -0.000001031 -0.000000203 45 1 -0.000001803 -0.000000710 -0.000000093 46 1 0.000002889 -0.000000345 -0.000000925 47 1 0.000002906 -0.000001901 -0.000001967 48 1 0.000002788 -0.000000818 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001455 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 0.000000055 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= 4.91D-11 DEPred=-1.26D-11 R=-3.90D+00 Trust test=-3.90D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.82217192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.578378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980035 6.701042 2 9 0 -2.023376 10.794031 2.825017 3 9 0 2.453622 9.489739 0.045718 4 8 0 1.048726 8.394755 4.496551 5 7 0 1.085634 11.151007 5.101075 6 7 0 2.099156 10.864257 5.943973 7 7 0 2.720124 12.465413 4.470026 8 7 0 -0.528353 7.361667 6.474601 9 7 0 3.815264 4.274210 11.918044 10 6 0 3.051930 11.679421 5.526768 11 6 0 1.474372 12.097742 4.227888 12 6 0 -0.145478 10.401980 5.141272 13 6 0 -0.085829 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368461 15 6 0 -1.373743 7.096061 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017585 4.745705 11.214967 20 6 0 0.113074 6.454867 8.663755 21 6 0 -0.089198 6.422509 10.051704 22 6 0 0.858086 5.860003 10.892429 23 6 0 2.036352 5.324099 10.351617 24 6 0 2.254322 5.359027 8.967170 25 6 0 1.297624 5.920779 8.135311 26 6 0 0.057071 9.646512 2.764077 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382595 10.608158 0.125776 30 6 0 -0.760674 10.930798 0.851129 31 6 0 -0.902511 10.449403 2.143533 32 1 0 4.019783 11.711728 6.008391 33 1 0 0.825651 12.483181 3.454274 34 1 0 0.860965 7.951816 5.348072 35 1 0 -2.244083 8.951528 4.121468 36 1 0 -2.739457 7.102566 8.976080 37 1 0 -0.985705 6.857026 10.482776 38 1 0 0.698353 5.840162 11.965561 39 1 0 3.167668 4.944115 8.553201 40 1 0 1.457894 5.943509 7.062758 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530386 10.966637 -0.887200 43 1 0 -1.543318 11.551548 0.427775 44 1 0 -0.972221 11.058498 4.867394 45 1 0 -0.283427 10.075679 6.173360 46 1 0 -0.493033 6.482798 3.647099 47 1 0 -2.268695 6.487760 3.597701 48 1 0 -1.344312 7.409099 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869601 5.494346 2.822010 0.000000 6 N 5.903546 5.169921 6.066660 3.049078 1.349048 7 N 7.600618 5.291536 5.338553 4.400515 2.190307 8 N 2.553942 5.228353 7.399419 2.732606 4.341730 9 N 9.345732 12.620654 13.038709 8.928112 10.060432 10 C 7.186173 5.817396 5.932503 3.982864 2.080086 11 C 6.561681 3.987724 5.025052 3.737040 1.345318 12 C 4.052631 3.007531 5.792424 2.422962 1.441628 13 C 4.016804 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744852 3.805212 5.650129 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297669 9.523103 4.945675 5.866507 18 C 2.542094 6.307700 8.759631 4.032416 5.282367 19 C 8.185282 11.505859 12.148088 7.894877 9.063112 20 C 3.980493 7.581795 9.431817 4.690864 5.974303 21 C 4.701271 8.664655 10.770032 6.003695 6.946053 22 C 6.075833 9.885878 11.548674 6.882483 7.847693 23 C 6.760519 10.151416 11.123768 6.684769 7.900944 24 C 6.290487 9.250082 9.833352 5.536745 7.061130 25 C 4.973160 7.935794 8.917136 4.407162 6.050356 26 C 5.253351 2.376715 3.627328 2.356213 2.963614 27 C 6.423284 3.627202 2.350919 2.645232 3.575225 28 C 7.601750 4.083195 1.345368 4.031753 4.576947 29 C 7.845740 3.620655 2.355084 4.944346 5.053963 30 C 6.922780 2.347202 3.613452 4.795263 4.638899 31 C 5.590268 1.356292 4.072519 3.683150 3.632082 32 H 7.976567 6.891720 6.553134 4.702675 3.121997 33 H 6.739760 3.371371 4.819671 4.225084 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216568 35 H 2.857147 2.263695 6.242583 3.360547 4.109057 36 H 2.451842 7.209387 10.602737 6.007185 6.785046 37 H 4.427605 8.672833 11.300103 6.506798 7.189675 38 H 6.778052 10.747007 12.589005 7.901571 8.687706 39 H 7.115990 9.694356 9.672116 5.731775 7.401186 40 H 4.910691 7.321561 7.925028 3.572317 5.577169 41 H 6.562663 4.515304 2.593638 2.245983 3.690960 42 H 8.884603 4.509108 2.598153 5.988992 6.016788 43 H 7.363402 2.559503 4.513597 5.765325 5.376946 44 H 4.115170 2.312179 6.119311 3.364116 2.073145 45 H 3.468124 3.841204 6.736672 2.722467 2.044615 46 H 4.222892 4.648063 5.540253 2.598878 5.137938 47 H 3.519445 4.381917 6.627876 3.930629 5.937805 48 H 4.645580 3.478846 4.927511 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410613 6.373315 0.000000 9 N 9.058878 11.125112 7.617774 0.000000 10 C 1.321488 1.358154 5.688569 9.811639 0.000000 11 C 2.203812 1.321254 5.611509 11.217216 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464662 13 C 3.270821 4.339000 2.937753 9.936379 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687487 15 C 5.701951 6.829586 3.157888 10.329811 6.703238 16 C 4.697461 6.389785 1.303871 8.880534 5.954998 17 C 5.975128 7.989156 2.304894 7.760507 7.295619 18 C 5.184257 7.302423 1.376093 6.856753 6.486251 19 C 8.127950 10.255564 6.472094 1.163149 8.968457 20 C 5.548374 7.778865 2.454813 5.389979 6.765614 21 C 6.433620 8.692762 3.724317 4.831484 7.614254 22 C 7.146330 9.399250 4.867691 3.508778 8.213946 23 C 7.079874 9.276800 5.075494 2.592391 8.043674 24 C 6.282624 8.422708 4.238720 3.510132 7.240161 25 C 5.466478 7.634792 2.858025 4.833092 6.560796 26 C 3.970485 4.236545 4.396729 11.259696 4.553500 27 C 4.302749 4.256873 5.161149 11.412797 4.605530 28 C 5.370652 4.787575 6.516200 12.722894 5.422559 29 C 6.071538 5.271237 7.188679 13.818817 6.119123 30 C 5.841243 5.250468 6.664541 13.701314 6.079308 31 C 4.860602 4.753982 5.332191 12.487252 5.347600 32 H 2.100277 2.150284 6.310778 9.501710 1.081547 33 H 3.231305 2.149673 6.098000 12.163897 3.146042 34 H 3.220330 4.959838 1.883494 8.088090 4.327505 35 H 5.083678 6.091981 3.317924 10.926097 6.120786 36 H 6.837848 8.880973 3.348658 7.721342 8.147731 37 H 6.795219 9.018888 4.065624 5.637397 8.007498 38 H 7.966386 10.206104 5.828416 3.488495 9.005239 39 H 6.557276 8.569862 4.881158 3.491465 7.384920 40 H 5.086910 7.130968 2.510434 5.649562 6.148244 41 H 4.084774 4.315097 4.907272 10.598837 4.391773 42 H 7.009740 5.978390 8.265159 14.817331 6.928581 43 H 6.645933 5.945745 7.426261 14.618493 6.865303 44 H 3.260384 3.971237 4.055451 10.893036 4.124816 45 H 2.520153 4.199225 2.741641 9.135519 3.756950 46 H 5.585003 6.840560 2.961153 9.583727 6.565425 47 H 6.613384 7.834641 3.474055 10.542413 7.680085 48 H 6.031494 6.810634 4.159030 11.274096 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158659 4.731516 4.782192 3.914760 4.692836 18 C 6.609499 4.329699 4.227930 3.662466 4.346791 19 C 10.259300 8.881902 8.854027 8.890795 9.230505 20 C 7.305620 5.296644 5.227193 4.916819 5.465516 21 C 8.280692 6.320736 6.463676 6.130273 6.765418 22 C 9.149061 7.396791 7.524682 7.324620 7.873633 23 C 9.148667 7.595588 7.557667 7.515908 7.905025 24 C 8.275228 6.769632 6.534988 6.570471 6.833013 25 C 7.311228 5.579245 5.285940 5.210500 5.525371 26 C 3.187478 2.502562 1.520227 2.534743 3.002294 27 C 3.547433 3.557403 2.528983 3.631940 3.689078 28 C 4.179708 4.690365 3.804121 4.784723 4.699754 29 C 4.498683 5.047432 4.346545 5.135823 5.140763 30 C 4.214225 4.366170 3.844328 4.425913 4.669253 31 C 3.565267 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519117 4.804054 5.818807 34 H 4.338177 2.656878 1.921419 2.480038 3.058314 35 H 4.872052 2.747354 2.170375 1.093202 2.158649 36 H 8.077962 5.685122 5.841081 4.953382 5.698566 37 H 8.522952 6.465628 6.754551 6.299400 7.053924 38 H 9.981538 8.251858 8.484851 8.258925 8.859732 39 H 8.529359 7.239233 6.882665 7.046281 7.166826 40 H 6.775791 5.112815 4.579413 4.582287 4.737607 41 H 3.843120 3.799800 2.721869 3.875349 3.838894 42 H 5.323029 6.092463 5.430839 6.189787 6.112513 43 H 4.883199 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193162 2.815841 4.229579 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869645 7.216408 6.519828 10.428447 7.313931 28 C 6.130062 8.517350 7.879108 11.761412 8.698705 29 C 6.577017 8.976597 8.525819 12.817241 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410093 7.713690 32 H 6.742776 7.899959 7.000925 8.754331 7.067384 33 H 5.678767 7.567951 7.152584 11.175932 7.999189 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113833 6.241521 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364411 5.084681 4.956140 9.801101 6.064951 45 H 2.554750 3.868037 3.482118 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533896 4.422268 9.434100 5.598107 48 H 3.435149 5.727508 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953857 7.854222 6.653586 27 C 8.631973 9.526705 9.276598 8.065686 6.996278 28 C 10.018288 10.911253 10.636134 9.404689 8.362116 29 C 10.782684 11.776752 11.628586 10.451172 9.325312 30 C 10.267723 11.364905 11.380584 10.295871 9.077234 31 C 8.911594 10.035212 10.113273 9.079622 7.826265 32 H 7.823550 8.251839 7.974924 7.226897 6.743072 33 H 9.005264 9.959603 10.014569 9.120674 8.074650 34 H 5.036441 5.925840 5.772511 4.664962 3.476273 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180962 8.959409 8.577510 7.315492 6.349724 42 H 11.861391 12.843083 12.665590 11.468473 10.366052 43 H 11.001886 12.151930 12.250624 11.211184 9.959046 44 H 7.010648 8.165501 8.485961 7.726752 6.498278 45 H 5.331503 6.429976 6.739193 6.040890 4.859235 46 H 6.417608 7.396500 7.258852 6.092125 4.864809 47 H 6.812387 7.961400 8.093387 7.110760 5.799137 48 H 7.819728 8.912245 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430784 6.214718 7.003725 7.075308 33 H 3.018904 3.481514 3.849919 3.845894 3.420919 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273266 9.076837 10.449945 11.100031 10.460157 38 H 9.978319 10.545629 11.931048 12.767693 12.311537 39 H 8.080984 8.106285 9.389785 10.528984 10.516376 40 H 5.844073 6.074343 7.418289 8.428341 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466090 5.684565 6.107404 5.411574 46 H 3.330379 3.686407 4.788431 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005105 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384322 0.000000 33 H 2.973355 4.161867 0.000000 34 H 4.429092 4.954905 4.911312 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826837 8.702808 8.494196 5.181381 5.218363 37 H 9.080477 8.285117 9.183381 5.565424 6.814447 38 H 10.967228 8.999725 10.797589 6.948143 8.936908 39 H 9.378613 7.280298 9.397958 4.963869 8.061430 40 H 7.076254 6.399009 7.495879 2.707355 5.603927 41 H 3.371094 5.068180 4.058582 3.174317 4.530463 42 H 3.392060 7.764035 4.608198 6.933762 6.070016 43 H 2.137565 7.881436 3.954700 6.553470 4.571054 44 H 2.792002 5.162236 2.694249 3.639106 2.571645 45 H 4.094195 4.606678 3.797308 2.549809 3.052564 46 H 4.261729 7.299515 6.146601 2.623859 3.063630 47 H 4.435728 8.523275 6.748379 3.873246 2.518947 48 H 3.082648 7.767280 5.619036 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963164 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189047 8.737228 9.999357 7.254160 5.385814 42 H 11.086353 12.184572 13.838440 11.504225 9.449546 43 H 9.710700 11.110918 13.067728 11.483645 9.191321 44 H 5.971082 7.013206 8.966929 8.252849 6.073565 45 H 4.767256 5.424389 7.242451 6.626209 4.571439 46 H 5.816234 6.863618 8.427883 6.311744 3.970350 47 H 5.433835 7.013321 8.901901 7.516239 5.117645 48 H 6.732679 8.112855 9.909472 8.021030 5.636724 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503273 0.000000 45 H 4.540851 7.162933 6.064425 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928891 6.018019 4.917785 4.842362 48 H 3.562237 5.191763 4.590866 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371913147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828003681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2435 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000003223 -0.000002092 2 9 -0.000000478 -0.000001546 -0.000000929 3 9 0.000002311 0.000003060 0.000001445 4 8 0.000000648 0.000000923 0.000000305 5 7 -0.000002320 0.000001091 0.000001161 6 7 -0.000002089 0.000000906 0.000001298 7 7 -0.000003073 0.000002383 0.000002390 8 7 0.000000413 -0.000001085 -0.000000732 9 7 -0.000000065 0.000001728 0.000001089 10 6 -0.000002994 0.000002719 0.000002332 11 6 -0.000002090 0.000001042 0.000001190 12 6 -0.000001625 -0.000000450 0.000000244 13 6 0.000000354 -0.000000078 -0.000000124 14 6 0.000000806 -0.000001403 -0.000000969 15 6 0.000002496 -0.000001025 -0.000001283 16 6 0.000000341 -0.000001605 -0.000001242 17 6 -0.000000520 -0.000002864 -0.000001752 18 6 0.000000008 -0.000001481 -0.000001029 19 6 0.000000101 0.000001031 0.000000864 20 6 -0.000000031 -0.000000919 -0.000000500 21 6 -0.000000850 -0.000001320 -0.000000758 22 6 -0.000000830 -0.000000705 -0.000000283 23 6 -0.000000111 0.000000499 0.000000299 24 6 0.000000739 0.000000954 0.000000364 25 6 0.000000708 0.000000239 0.000000001 26 6 0.000000597 0.000000428 0.000000119 27 6 0.000001369 0.000001517 0.000000606 28 6 0.000001630 0.000001904 0.000000911 29 6 0.000001284 0.000001210 0.000000474 30 6 0.000000602 0.000000015 -0.000000151 31 6 0.000000227 -0.000000317 -0.000000290 32 1 -0.000003199 0.000003151 0.000002837 33 1 -0.000002346 0.000000817 0.000001155 34 1 0.000000506 0.000000486 0.000000268 35 1 0.000000393 -0.000001988 -0.000001430 36 1 -0.000000784 -0.000003523 -0.000002098 37 1 -0.000001473 -0.000002231 -0.000001140 38 1 -0.000001437 -0.000001071 -0.000000344 39 1 0.000001364 0.000001819 0.000000887 40 1 0.000001337 0.000000648 0.000000078 41 1 0.000001575 0.000002101 0.000000996 42 1 0.000001556 0.000001544 0.000000652 43 1 0.000000270 -0.000000580 -0.000000455 44 1 -0.000001902 -0.000001031 -0.000000254 45 1 -0.000001798 -0.000000684 0.000000047 46 1 0.000002857 -0.000000337 -0.000000933 47 1 0.000002891 -0.000001914 -0.000001976 48 1 0.000002789 -0.000000836 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001454 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 0.000000055 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= -9.09D-11 DEPred=-1.58D-11 R= 5.76D+00 Trust test= 5.76D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.19787896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00001 0.00001 0.00905 D9 3.06006 0.00000 0.00000 0.00001 0.00001 3.06007 D10 -0.01088 -0.00000 0.00000 -0.00001 -0.00001 -0.01089 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 -0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00737 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000022 0.000004 NO Predicted change in Energy=-1.661332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023375 10.794024 2.825017 3 9 0 2.453634 9.489755 0.045727 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085628 11.151011 5.101070 6 7 0 2.099164 10.864262 5.943952 7 7 0 2.720097 12.465442 4.470016 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815256 4.274195 11.918045 10 6 0 3.051922 11.679445 5.526747 11 6 0 1.474347 12.097756 4.227885 12 6 0 -0.145477 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199561 14 6 0 -1.387690 8.318527 4.368460 15 6 0 -1.373734 7.096055 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745691 11.214967 20 6 0 0.113073 6.454863 8.663756 21 6 0 -0.089184 6.422538 10.051708 22 6 0 0.858099 5.860029 10.892433 23 6 0 2.036346 5.324089 10.351617 24 6 0 2.254301 5.358984 8.967167 25 6 0 1.297605 5.920740 8.135308 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608166 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902507 10.449401 2.143536 32 1 0 4.019780 11.711758 6.008361 33 1 0 0.825615 12.483194 3.454281 34 1 0 0.860967 7.951811 5.348074 35 1 0 -2.244079 8.951520 4.121465 36 1 0 -2.739454 7.102570 8.976083 37 1 0 -0.985676 6.857085 10.482781 38 1 0 0.698379 5.840214 11.965568 39 1 0 3.167633 4.944044 8.553196 40 1 0 1.457863 5.943446 7.062753 41 1 0 1.969175 8.714700 2.472978 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972226 11.058486 4.867403 45 1 0 -0.283417 10.075673 6.173364 46 1 0 -0.493025 6.482793 3.647103 47 1 0 -2.268686 6.487753 3.597698 48 1 0 -1.344298 7.409092 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869594 5.494334 2.822015 0.000000 6 N 5.903554 5.169914 6.066628 3.049074 1.349048 7 N 7.600614 5.291520 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341739 9 N 9.345730 12.620655 13.038712 8.928113 10.060448 10 C 7.186177 5.817385 5.932477 3.982874 2.080086 11 C 6.561671 3.987709 5.025050 3.737054 1.345318 12 C 4.052623 3.007533 5.792421 2.422961 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245059 17 C 1.715362 6.297665 9.523105 4.945674 5.866508 18 C 2.542094 6.307697 8.759633 4.032416 5.282372 19 C 8.185281 11.505859 12.148091 7.894878 9.063128 20 C 3.980492 7.581794 9.431820 4.690864 5.974312 21 C 4.701271 8.664643 10.770023 6.003684 6.946039 22 C 6.075833 9.885868 11.548666 6.882474 7.847685 23 C 6.760517 10.151415 11.123771 6.684769 7.900958 24 C 6.290485 9.250091 9.833367 5.536758 7.061167 25 C 4.973157 7.935804 8.917151 4.407177 6.050394 26 C 5.253349 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845739 3.620655 2.355084 4.944346 5.053950 30 C 6.922778 2.347202 3.613452 4.795263 4.638887 31 C 5.590265 1.356291 4.072519 3.683151 3.632072 32 H 7.976576 6.891708 6.553100 4.702684 3.121996 33 H 6.739741 3.371352 4.819686 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857147 2.263693 6.242584 3.360546 4.109055 36 H 2.451843 7.209383 10.602739 6.007184 6.785047 37 H 4.427606 8.672811 11.300084 6.506777 7.189639 38 H 6.778053 10.746992 12.588990 7.901556 8.687684 39 H 7.115988 9.694373 9.672141 5.731796 7.401240 40 H 4.910686 7.321579 7.925057 3.572348 5.577230 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363398 2.559503 4.513596 5.765325 5.376934 44 H 4.115151 2.312184 6.119314 3.364116 2.073144 45 H 3.468122 3.841212 6.736668 2.722463 2.044616 46 H 4.222895 4.648065 5.540264 2.598877 5.137940 47 H 3.519454 4.381915 6.627882 3.930628 5.937805 48 H 4.645586 3.478848 4.927515 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373333 0.000000 9 N 9.058904 11.125154 7.617773 0.000000 10 C 1.321489 1.358154 5.688590 9.811681 0.000000 11 C 2.203812 1.321254 5.611519 11.217242 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270815 4.339005 2.937754 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829591 3.157885 10.329805 6.703241 16 C 4.697470 6.389792 1.303871 8.880533 5.955008 17 C 5.975142 7.989160 2.304894 7.760505 7.295632 18 C 5.184273 7.302437 1.376093 6.856753 6.486271 19 C 8.127976 10.255604 6.472093 1.163149 8.968498 20 C 5.548395 7.778888 2.454813 5.389979 6.765642 21 C 6.433617 8.692757 3.724314 4.831485 7.614255 22 C 7.146332 9.399253 4.867688 3.508779 8.213954 23 C 7.079900 9.276835 5.075493 2.592391 8.043713 24 C 6.282673 8.422772 4.238721 3.510132 7.240229 25 C 5.466529 7.634852 2.858027 4.833092 6.560861 26 C 3.970469 4.236539 4.396731 11.259697 4.553488 27 C 4.302724 4.256869 5.161152 11.412799 4.605513 28 C 5.370623 4.787563 6.516202 12.722896 5.422534 29 C 6.071512 5.271216 7.188681 13.818819 6.119095 30 C 5.841222 5.250445 6.664542 13.701315 6.079284 31 C 4.860586 4.753966 5.332191 12.487253 5.347583 32 H 2.100277 2.150284 6.310803 9.501765 1.081547 33 H 3.231305 2.149673 6.098005 12.163919 3.146041 34 H 3.220336 4.959860 1.883495 8.088090 4.327523 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837863 8.880976 3.348658 7.721339 8.147745 37 H 6.795195 9.018856 4.065617 5.637398 8.007473 38 H 7.966374 10.206091 5.828412 3.488495 9.005231 39 H 6.557344 8.569952 4.881161 3.491464 7.385012 40 H 5.086984 7.131055 2.510439 5.649563 6.148335 41 H 4.084749 4.315103 4.907275 10.598840 4.391761 42 H 7.009712 5.978367 8.265161 14.817333 6.928550 43 H 6.645914 5.945718 7.426262 14.618494 6.865278 44 H 3.260386 3.971233 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741642 9.135514 3.756952 46 H 5.585000 6.840572 2.961149 9.583719 6.565433 47 H 6.613384 7.834645 3.474054 10.542408 7.680089 48 H 6.031484 6.810634 4.159026 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158656 4.731509 4.782190 3.914761 4.692839 18 C 6.609504 4.329695 4.227929 3.662465 4.346791 19 C 10.259324 8.881903 8.854027 8.890793 9.230499 20 C 7.305632 5.296641 5.227193 4.916818 5.465514 21 C 8.280678 6.320714 6.463664 6.130268 6.765419 22 C 9.149055 7.396773 7.524672 7.324616 7.873632 23 C 9.148689 7.595587 7.557667 7.515907 7.905019 24 C 8.275275 6.769649 6.534999 6.570472 6.833004 25 C 7.311273 5.579263 5.285953 5.210502 5.525361 26 C 3.187473 2.502561 1.520227 2.534745 3.002296 27 C 3.547432 3.557400 2.528983 3.631943 3.689083 28 C 4.179702 4.690363 3.804121 4.784725 4.699760 29 C 4.498670 5.047431 4.346545 5.135825 5.140768 30 C 4.214208 4.366170 3.844328 4.425914 4.669257 31 C 3.565253 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548030 33 H 1.080685 2.849639 3.519121 4.804050 5.818807 34 H 4.338193 2.656877 1.921419 2.480037 3.058310 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077957 5.685115 5.841080 4.953383 5.698570 37 H 8.522914 6.465590 6.754528 6.299392 7.053927 38 H 9.981517 8.251831 8.484835 8.258920 8.859733 39 H 8.529427 7.239262 6.882684 7.046284 7.166814 40 H 6.775860 5.112852 4.579439 4.582291 4.737592 41 H 3.843127 3.799798 2.721869 3.875352 3.838898 42 H 5.323014 6.092462 5.430840 6.189789 6.112519 43 H 4.883180 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185520 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869648 7.216409 6.519829 10.428449 7.313933 28 C 6.130065 8.517351 7.879109 11.761414 8.698706 29 C 6.577019 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742790 7.899979 7.000951 8.754384 7.067420 33 H 5.678762 7.567939 7.152582 11.175952 7.999195 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571234 43 H 6.508795 8.762131 8.637900 13.545658 9.826044 44 H 3.364400 5.084665 4.956128 9.801097 6.064942 45 H 2.554752 3.868033 3.482113 8.045063 4.412428 46 H 2.756352 4.800021 4.171413 8.521410 5.053211 47 H 2.703750 4.533902 4.422270 9.434096 5.598107 48 H 3.435149 5.727511 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854234 6.653599 27 C 8.631963 9.526696 9.276599 8.065700 6.996293 28 C 10.018278 10.911244 10.636136 9.404703 8.362130 29 C 10.782674 11.776743 11.628587 10.451184 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823559 8.251856 7.974973 7.226977 6.743147 33 H 9.005245 9.959592 10.014585 9.120714 8.074688 34 H 5.036431 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939957 4.261302 5.278575 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577513 7.315506 6.349740 42 H 11.861381 12.843073 12.665592 11.468485 10.366065 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010620 8.165479 8.485955 7.726764 6.498290 45 H 5.331478 6.429955 6.739188 6.040902 4.859251 46 H 6.417607 7.396498 7.258844 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110748 5.799124 48 H 7.819727 8.912242 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214687 7.003692 7.075280 33 H 3.018906 3.481526 3.849928 3.845893 3.420907 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291979 9.588567 10.018196 9.197051 37 H 8.273245 9.076817 10.449925 11.100009 10.460135 38 H 9.978304 10.545614 11.931033 12.767678 12.311521 39 H 8.081004 8.106308 9.389809 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429093 4.954924 4.911327 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826835 8.702829 8.494182 5.181380 5.218365 37 H 9.080455 8.285099 9.183338 5.565405 6.814439 38 H 10.967213 8.999725 10.797563 6.948130 8.936903 39 H 9.378632 7.280405 9.398019 4.963888 8.061435 40 H 7.076276 6.399108 7.495940 2.707386 5.603933 41 H 3.371094 5.068163 4.058600 3.174319 4.530464 42 H 3.392060 7.763998 4.608196 6.933762 6.070016 43 H 2.137565 7.881408 3.954682 6.553470 4.571053 44 H 2.792006 5.162235 2.694242 3.639103 2.571641 45 H 4.094199 4.606681 3.797305 2.549805 3.052573 46 H 4.261734 7.299522 6.146610 2.623854 3.063630 47 H 4.435729 8.523282 6.748376 3.873243 2.518946 48 H 3.082651 7.767274 5.619036 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737209 9.999343 7.254185 5.385845 42 H 11.086353 12.184551 13.838424 11.504248 9.449571 43 H 9.710698 11.110896 13.067712 11.483664 9.191341 44 H 5.971065 7.013161 8.966896 8.252873 6.073593 45 H 4.767252 5.424347 7.242420 6.626233 4.571473 46 H 5.816235 6.863621 8.427882 6.311728 3.970330 47 H 5.433843 7.013336 8.901912 7.516220 5.117621 48 H 6.732683 8.112856 9.909471 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917780 4.842367 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371500752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827590962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2960 2759. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000003230 -0.000002066 2 9 -0.000000455 -0.000001494 -0.000000857 3 9 0.000002330 0.000003047 0.000001465 4 8 0.000000702 0.000000753 0.000000461 5 7 -0.000001886 0.000000364 0.000000818 6 7 -0.000002633 0.000002036 0.000001818 7 7 -0.000002782 0.000002253 0.000002096 8 7 0.000000450 -0.000000890 -0.000000740 9 7 -0.000000021 0.000001674 0.000001127 10 6 -0.000002679 0.000002059 0.000002234 11 6 -0.000002812 0.000001580 0.000001726 12 6 -0.000001343 -0.000000276 0.000000009 13 6 0.000000005 -0.000000129 -0.000000082 14 6 0.000000836 -0.000001185 -0.000001145 15 6 0.000002409 -0.000001133 -0.000001338 16 6 0.000000430 -0.000001825 -0.000001217 17 6 -0.000000339 -0.000002763 -0.000001755 18 6 -0.000000054 -0.000001691 -0.000001071 19 6 0.000000083 0.000001093 0.000000866 20 6 -0.000000072 -0.000000861 -0.000000648 21 6 -0.000000838 -0.000001403 -0.000000713 22 6 -0.000000975 -0.000000652 -0.000000207 23 6 -0.000000034 0.000000445 0.000000256 24 6 0.000000765 0.000000951 0.000000343 25 6 0.000000714 0.000000337 -0.000000004 26 6 0.000000570 0.000000258 0.000000044 27 6 0.000001238 0.000001504 0.000000752 28 6 0.000001654 0.000001923 0.000000830 29 6 0.000001278 0.000001189 0.000000488 30 6 0.000000546 0.000000037 -0.000000099 31 6 0.000000257 -0.000000447 -0.000000327 32 1 -0.000003100 0.000003150 0.000002873 33 1 -0.000002319 0.000000913 0.000001138 34 1 0.000000639 0.000000503 0.000000110 35 1 0.000000420 -0.000002004 -0.000001415 36 1 -0.000000823 -0.000003455 -0.000002130 37 1 -0.000001463 -0.000002297 -0.000001131 38 1 -0.000001435 -0.000001115 -0.000000355 39 1 0.000001389 0.000001855 0.000000899 40 1 0.000001364 0.000000652 0.000000137 41 1 0.000001597 0.000002092 0.000001008 42 1 0.000001568 0.000001551 0.000000636 43 1 0.000000271 -0.000000572 -0.000000440 44 1 -0.000001897 -0.000001027 -0.000000196 45 1 -0.000001798 -0.000000713 -0.000000097 46 1 0.000002892 -0.000000345 -0.000000924 47 1 0.000002907 -0.000001900 -0.000001965 48 1 0.000002788 -0.000000815 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001455 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 0.000000059 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= 7.37D-11 DEPred=-1.66D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.56598162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.020474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023375 10.794033 2.825018 3 9 0 2.453620 9.489737 0.045717 4 8 0 1.048726 8.394755 4.496550 5 7 0 1.085635 11.151007 5.101075 6 7 0 2.099157 10.864257 5.943973 7 7 0 2.720127 12.465410 4.470025 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815265 4.274212 11.918045 10 6 0 3.051932 11.679419 5.526768 11 6 0 1.474374 12.097741 4.227887 12 6 0 -0.145477 10.401981 5.141272 13 6 0 -0.085829 9.166868 4.199560 14 6 0 -1.387695 8.318534 4.368461 15 6 0 -1.373744 7.096062 3.443591 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201464 7.295582 8.058542 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017586 4.745706 11.214968 20 6 0 0.113074 6.454867 8.663755 21 6 0 -0.089201 6.422505 10.051704 22 6 0 0.858084 5.859999 10.892429 23 6 0 2.036352 5.324100 10.351617 24 6 0 2.254324 5.359033 8.967171 25 6 0 1.297626 5.920785 8.135311 26 6 0 0.057071 9.646512 2.764077 27 6 0 1.197634 9.329739 2.026554 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608158 0.125776 30 6 0 -0.760675 10.930798 0.851129 31 6 0 -0.902511 10.449404 2.143533 32 1 0 4.019785 11.711725 6.008391 33 1 0 0.825654 12.483180 3.454273 34 1 0 0.860965 7.951816 5.348072 35 1 0 -2.244083 8.951529 4.121469 36 1 0 -2.739458 7.102564 8.976079 37 1 0 -0.985710 6.857017 10.482775 38 1 0 0.698349 5.840154 11.965561 39 1 0 3.167673 4.944125 8.553202 40 1 0 1.457899 5.943518 7.062760 41 1 0 1.969164 8.714691 2.472971 42 1 0 0.530385 10.966635 -0.887201 43 1 0 -1.543319 11.551548 0.427776 44 1 0 -0.972219 11.058499 4.867394 45 1 0 -0.283426 10.075680 6.173360 46 1 0 -0.493034 6.482799 3.647098 47 1 0 -2.268696 6.487761 3.597702 48 1 0 -1.344314 7.409100 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410564 3.869601 5.494347 2.822010 0.000000 6 N 5.903548 5.169921 6.066661 3.049078 1.349048 7 N 7.600621 5.291537 5.338554 4.400514 2.190307 8 N 2.553942 5.228353 7.399419 2.732606 4.341730 9 N 9.345732 12.620655 13.038710 8.928113 10.060431 10 C 7.186174 5.817397 5.932504 3.982864 2.080086 11 C 6.561684 3.987724 5.025053 3.737039 1.345318 12 C 4.052634 3.007530 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650128 2.943414 5.023781 16 C 1.736077 4.198236 7.173792 2.924519 4.245057 17 C 1.715362 6.297670 9.523103 4.945675 5.866509 18 C 2.542094 6.307700 8.759631 4.032416 5.282367 19 C 8.185283 11.505859 12.148088 7.894878 9.063112 20 C 3.980493 7.581795 9.431817 4.690864 5.974303 21 C 4.701270 8.664657 10.770034 6.003697 6.946056 22 C 6.075833 9.885880 11.548675 6.882485 7.847696 23 C 6.760519 10.151416 11.123769 6.684769 7.900943 24 C 6.290487 9.250080 9.833351 5.536743 7.061126 25 C 4.973160 7.935793 8.917134 4.407160 6.050351 26 C 5.253352 2.376715 3.627328 2.356213 2.963614 27 C 6.423284 3.627202 2.350919 2.645232 3.575225 28 C 7.601750 4.083195 1.345368 4.031753 4.576948 29 C 7.845740 3.620655 2.355084 4.944345 5.053964 30 C 6.922781 2.347202 3.613452 4.795263 4.638900 31 C 5.590269 1.356292 4.072519 3.683150 3.632082 32 H 7.976569 6.891720 6.553136 4.702675 3.121997 33 H 6.739763 3.371372 4.819671 4.225083 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216567 35 H 2.857147 2.263695 6.242583 3.360547 4.109057 36 H 2.451842 7.209388 10.602737 6.007185 6.785049 37 H 4.427605 8.672836 11.300106 6.506801 7.189681 38 H 6.778052 10.747010 12.589008 7.901574 8.687710 39 H 7.115991 9.694354 9.672113 5.731772 7.401179 40 H 4.910691 7.321558 7.925025 3.572312 5.577161 41 H 6.562663 4.515304 2.593638 2.245983 3.690960 42 H 8.884603 4.509108 2.598153 5.988992 6.016789 43 H 7.363402 2.559503 4.513597 5.765325 5.376947 44 H 4.115173 2.312179 6.119311 3.364116 2.073145 45 H 3.468126 3.841204 6.736673 2.722467 2.044615 46 H 4.222891 4.648063 5.540252 2.598878 5.137938 47 H 3.519443 4.381917 6.627875 3.930629 5.937805 48 H 4.645579 3.478846 4.927510 3.332812 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410612 6.373314 0.000000 9 N 9.058877 11.125110 7.617774 0.000000 10 C 1.321488 1.358154 5.688568 9.811636 0.000000 11 C 2.203812 1.321254 5.611508 11.217215 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270821 4.339000 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687487 15 C 5.701951 6.829586 3.157888 10.329813 6.703238 16 C 4.697461 6.389785 1.303871 8.880535 5.954998 17 C 5.975130 7.989157 2.304894 7.760507 7.295621 18 C 5.184257 7.302423 1.376093 6.856754 6.486252 19 C 8.127949 10.255563 6.472095 1.163149 8.968455 20 C 5.548374 7.778864 2.454813 5.389980 6.765614 21 C 6.433624 8.692765 3.724317 4.831485 7.614257 22 C 7.146333 9.399252 4.867691 3.508779 8.213949 23 C 7.079873 9.276798 5.075495 2.592391 8.043672 24 C 6.282618 8.422701 4.238720 3.510132 7.240155 25 C 5.466473 7.634786 2.858024 4.833093 6.560790 26 C 3.970486 4.236545 4.396729 11.259697 4.553501 27 C 4.302750 4.256873 5.161149 11.412798 4.605531 28 C 5.370653 4.787575 6.516199 12.722895 5.422561 29 C 6.071540 5.271237 7.188679 13.818817 6.119124 30 C 5.841244 5.250468 6.664541 13.701314 6.079309 31 C 4.860603 4.753982 5.332191 12.487253 5.347601 32 H 2.100277 2.150284 6.310777 9.501708 1.081547 33 H 3.231305 2.149673 6.098000 12.163896 3.146042 34 H 3.220330 4.959837 1.883494 8.088091 4.327504 35 H 5.083678 6.091981 3.317924 10.926097 6.120786 36 H 6.837850 8.880975 3.348658 7.721342 8.147733 37 H 6.795226 9.018895 4.065625 5.637397 8.007505 38 H 7.966391 10.206109 5.828416 3.488495 9.005245 39 H 6.557268 8.569852 4.881158 3.491465 7.384910 40 H 5.086901 7.130959 2.510433 5.649563 6.148234 41 H 4.084775 4.315097 4.907271 10.598838 4.391773 42 H 7.009741 5.978391 8.265159 14.817331 6.928582 43 H 6.645934 5.945745 7.426261 14.618493 6.865304 44 H 3.260384 3.971237 4.055451 10.893036 4.124816 45 H 2.520153 4.199225 2.741641 9.135519 3.756950 46 H 5.585003 6.840559 2.961155 9.583729 6.565425 47 H 6.613384 7.834641 3.474056 10.542414 7.680084 48 H 6.031495 6.810634 4.159030 11.274098 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158661 4.731518 4.782193 3.914760 4.692835 18 C 6.609500 4.329700 4.227930 3.662466 4.346791 19 C 10.259299 8.881902 8.854028 8.890795 9.230507 20 C 7.305620 5.296645 5.227193 4.916819 5.465516 21 C 8.280695 6.320739 6.463678 6.130274 6.765418 22 C 9.149063 7.396793 7.524683 7.324621 7.873633 23 C 9.148666 7.595587 7.557667 7.515909 7.905026 24 C 8.275223 6.769629 6.534986 6.570470 6.833015 25 C 7.311223 5.579242 5.285938 5.210500 5.525372 26 C 3.187478 2.502562 1.520227 2.534743 3.002293 27 C 3.547433 3.557403 2.528983 3.631940 3.689077 28 C 4.179708 4.690365 3.804121 4.784723 4.699753 29 C 4.498684 5.047432 4.346545 5.135823 5.140762 30 C 4.214225 4.366170 3.844328 4.425913 4.669252 31 C 3.565267 3.092214 2.557169 3.118704 3.627273 32 H 3.130227 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519116 4.804054 5.818806 34 H 4.338176 2.656878 1.921419 2.480038 3.058315 35 H 4.872052 2.747354 2.170375 1.093202 2.158649 36 H 8.077964 5.685124 5.841082 4.953382 5.698565 37 H 8.522959 6.465634 6.754554 6.299401 7.053923 38 H 9.981543 8.251862 8.484853 8.258926 8.859732 39 H 8.529351 7.239228 6.882662 7.046280 7.166828 40 H 6.775782 5.112809 4.579410 4.582286 4.737609 41 H 3.843120 3.799801 2.721869 3.875349 3.838893 42 H 5.323029 6.092463 5.430839 6.189787 6.112512 43 H 4.883200 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193162 2.815841 4.229579 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977924 4.208722 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693611 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717118 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869645 7.216408 6.519828 10.428448 7.313932 28 C 6.130062 8.517350 7.879108 11.761412 8.698705 29 C 6.577017 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513045 6.827972 6.574229 11.410094 7.713691 32 H 6.742776 7.899960 7.000925 8.754328 7.067383 33 H 5.678768 7.567953 7.152584 11.175932 7.999189 34 H 2.422469 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747235 2.727793 4.584771 2.162842 38 H 6.863009 5.078580 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765442 4.026239 2.680696 4.594367 2.152491 41 H 4.890554 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762135 8.637902 13.545658 9.826045 44 H 3.364411 5.084683 4.956141 9.801101 6.064952 45 H 2.554750 3.868039 3.482119 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521420 5.053216 47 H 2.703747 4.533894 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192259 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854221 6.653584 27 C 8.631974 9.526706 9.276598 8.065685 6.996276 28 C 10.018290 10.911255 10.636135 9.404688 8.362114 29 C 10.782686 11.776754 11.628586 10.451170 9.325310 30 C 10.267724 11.364906 11.380585 10.295870 9.077233 31 C 8.911596 10.035213 10.113273 9.079621 7.826263 32 H 7.823554 8.251841 7.974922 7.226890 6.743065 33 H 9.005267 9.959606 10.014568 9.120670 8.074646 34 H 5.036443 5.925842 5.772512 4.664960 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289702 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577510 7.315490 6.349722 42 H 11.861393 12.843084 12.665590 11.468471 10.366050 43 H 11.001888 12.151932 12.250624 11.211183 9.959045 44 H 7.010651 8.165504 8.485961 7.726750 6.498275 45 H 5.331507 6.429979 6.739192 6.040887 4.859232 46 H 6.417608 7.396501 7.258854 6.092127 4.864811 47 H 6.812386 7.961400 8.093388 7.110763 5.799140 48 H 7.819728 8.912245 8.891414 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522118 5.430785 6.214719 7.003726 7.075309 33 H 3.018903 3.481513 3.849919 3.845894 3.420919 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008007 5.060574 4.100382 36 H 7.271948 8.291978 9.588566 10.018197 9.197053 37 H 8.273269 9.076840 10.449949 11.100034 10.460160 38 H 9.978322 10.545631 11.931051 12.767696 12.311539 39 H 8.080981 8.106282 9.389782 10.528981 10.516373 40 H 5.844070 6.074339 7.418285 8.428338 8.269183 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466090 5.684565 6.107404 5.411574 46 H 3.330378 3.686406 4.788430 5.494089 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968312 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384323 0.000000 33 H 2.973355 4.161867 0.000000 34 H 4.429092 4.954904 4.911311 0.000000 35 H 2.820580 7.100366 4.726626 3.485012 0.000000 36 H 7.826838 8.702810 8.494198 5.181381 5.218363 37 H 9.080480 8.285124 9.183387 5.565426 6.814448 38 H 10.967231 8.999731 10.797593 6.948145 8.936909 39 H 9.378611 7.280287 9.397951 4.963866 8.061430 40 H 7.076251 6.398997 7.495871 2.707350 5.603926 41 H 3.371094 5.068181 4.058581 3.174317 4.530463 42 H 3.392060 7.764036 4.608198 6.933762 6.070016 43 H 2.137565 7.881437 3.954700 6.553470 4.571055 44 H 2.792002 5.162236 2.694249 3.639106 2.571645 45 H 4.094195 4.606678 3.797308 2.549809 3.052564 46 H 4.261728 7.299514 6.146600 2.623860 3.063630 47 H 4.435728 8.523275 6.748379 3.873246 2.518947 48 H 3.082648 7.767280 5.619036 3.724050 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189047 8.737231 9.999360 7.254157 5.385810 42 H 11.086353 12.184575 13.838443 11.504222 9.449543 43 H 9.710701 11.110921 13.067731 11.483642 9.191318 44 H 5.971084 7.013211 8.966933 8.252845 6.073560 45 H 4.767258 5.424394 7.242455 6.626205 4.571433 46 H 5.816233 6.863618 8.427883 6.311747 3.970354 47 H 5.433833 7.013319 8.901900 7.516243 5.117649 48 H 6.732678 8.112855 9.909473 8.021032 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503273 0.000000 45 H 4.540851 7.162933 6.064425 1.773673 0.000000 46 H 3.524534 6.458486 6.095847 4.759807 4.397127 47 H 4.917692 6.928890 6.018019 4.917785 4.842362 48 H 3.562236 5.191762 4.590865 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371295419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827385986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3109 1496. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000003223 -0.000002087 2 9 -0.000000477 -0.000001552 -0.000000927 3 9 0.000002309 0.000003061 0.000001445 4 8 0.000000650 0.000000930 0.000000305 5 7 -0.000002365 0.000001117 0.000001199 6 7 -0.000002067 0.000000849 0.000001244 7 7 -0.000003061 0.000002402 0.000002420 8 7 0.000000415 -0.000001093 -0.000000746 9 7 -0.000000070 0.000001733 0.000001085 10 6 -0.000003015 0.000002762 0.000002332 11 6 -0.000002043 0.000000990 0.000001168 12 6 -0.000001633 -0.000000456 0.000000254 13 6 0.000000374 -0.000000067 -0.000000130 14 6 0.000000806 -0.000001415 -0.000000964 15 6 0.000002504 -0.000001020 -0.000001281 16 6 0.000000341 -0.000001595 -0.000001241 17 6 -0.000000542 -0.000002868 -0.000001748 18 6 -0.000000000 -0.000001460 -0.000001041 19 6 0.000000017 0.000001078 0.000000790 20 6 -0.000000018 -0.000000930 -0.000000482 21 6 -0.000000825 -0.000001329 -0.000000747 22 6 -0.000000746 -0.000000744 -0.000000309 23 6 -0.000000124 0.000000508 0.000000294 24 6 0.000000738 0.000000945 0.000000454 25 6 0.000000722 0.000000224 0.000000024 26 6 0.000000592 0.000000438 0.000000124 27 6 0.000001377 0.000001518 0.000000598 28 6 0.000001630 0.000001903 0.000000913 29 6 0.000001285 0.000001212 0.000000473 30 6 0.000000606 0.000000014 -0.000000157 31 6 0.000000224 -0.000000312 -0.000000283 32 1 -0.000003206 0.000003152 0.000002835 33 1 -0.000002357 0.000000816 0.000001147 34 1 0.000000501 0.000000480 0.000000281 35 1 0.000000387 -0.000001985 -0.000001432 36 1 -0.000000783 -0.000003526 -0.000002098 37 1 -0.000001479 -0.000002223 -0.000001136 38 1 -0.000001434 -0.000001067 -0.000000360 39 1 0.000001348 0.000001823 0.000000893 40 1 0.000001338 0.000000647 0.000000067 41 1 0.000001573 0.000002103 0.000000994 42 1 0.000001555 0.000001544 0.000000652 43 1 0.000000270 -0.000000581 -0.000000457 44 1 -0.000001906 -0.000001030 -0.000000259 45 1 -0.000001798 -0.000000685 0.000000052 46 1 0.000002854 -0.000000336 -0.000000933 47 1 0.000002889 -0.000001916 -0.000001976 48 1 0.000002789 -0.000000836 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001454 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 0.000000061 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= -4.14D-11 DEPred=-2.02D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.20391160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 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D29 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D30 0.93287 0.00000 0.00000 0.00001 0.00001 0.93288 D31 3.05601 0.00000 0.00000 0.00001 0.00001 3.05602 D32 -1.11410 0.00000 0.00000 0.00001 0.00001 -1.11409 D33 3.05554 0.00000 0.00000 0.00001 0.00001 3.05555 D34 -1.10450 -0.00000 0.00000 0.00001 0.00001 -1.10449 D35 1.00857 0.00000 0.00000 0.00001 0.00001 1.00858 D36 -1.12919 0.00000 0.00000 0.00001 0.00001 -1.12917 D37 0.99395 0.00000 0.00000 0.00001 0.00001 0.99396 D38 3.10703 0.00000 0.00000 0.00001 0.00001 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08311 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 0.00000 0.00000 0.00000 0.00000 -1.06235 D48 -0.03652 0.00000 0.00000 -0.00000 -0.00000 -0.03652 D49 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D50 2.03873 0.00000 0.00000 -0.00000 -0.00000 2.03872 D51 -1.06274 0.00000 0.00000 -0.00000 -0.00000 -1.06274 D52 -2.14295 -0.00000 0.00000 -0.00000 -0.00000 -2.14296 D53 1.03877 -0.00000 0.00000 -0.00000 -0.00000 1.03877 D54 1.00471 0.00000 0.00000 0.00000 0.00000 1.00471 D55 3.10175 0.00000 0.00000 0.00000 0.00000 3.10175 D56 -1.08609 0.00000 0.00000 0.00000 0.00000 -1.08609 D57 -1.11471 0.00000 0.00000 0.00000 0.00000 -1.11471 D58 0.98233 0.00000 0.00000 0.00000 0.00000 0.98234 D59 3.07768 0.00000 0.00000 0.00000 0.00000 3.07768 D60 3.09075 -0.00000 0.00000 0.00000 0.00000 3.09075 D61 -1.09539 -0.00000 0.00000 0.00000 0.00000 -1.09539 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99996 D63 2.33838 -0.00000 0.00000 -0.00001 -0.00001 2.33838 D64 -0.80419 -0.00000 0.00000 -0.00001 -0.00001 -0.80420 D65 -1.81057 -0.00000 0.00000 -0.00001 -0.00001 -1.81058 D66 1.33004 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.141299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701043 2 9 0 -2.023375 10.794024 2.825018 3 9 0 2.453634 9.489755 0.045727 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085628 11.151011 5.101069 6 7 0 2.099165 10.864261 5.943950 7 7 0 2.720096 12.465443 4.470016 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815256 4.274195 11.918046 10 6 0 3.051923 11.679445 5.526746 11 6 0 1.474347 12.097757 4.227885 12 6 0 -0.145477 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199562 14 6 0 -1.387690 8.318527 4.368461 15 6 0 -1.373734 7.096055 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201462 7.295586 8.058544 18 6 0 -0.887476 7.036879 7.762693 19 6 0 3.017578 4.745691 11.214968 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089184 6.422539 10.051708 22 6 0 0.858098 5.860029 10.892433 23 6 0 2.036346 5.324089 10.351618 24 6 0 2.254301 5.358984 8.967168 25 6 0 1.297605 5.920740 8.135308 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608167 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902507 10.449402 2.143536 32 1 0 4.019780 11.711759 6.008359 33 1 0 0.825614 12.483195 3.454282 34 1 0 0.860968 7.951811 5.348074 35 1 0 -2.244079 8.951521 4.121465 36 1 0 -2.739455 7.102568 8.976082 37 1 0 -0.985677 6.857085 10.482781 38 1 0 0.698378 5.840215 11.965568 39 1 0 3.167633 4.944044 8.553196 40 1 0 1.457863 5.943446 7.062753 41 1 0 1.969175 8.714700 2.472977 42 1 0 0.530395 10.966648 -0.887193 43 1 0 -1.543315 11.551548 0.427779 44 1 0 -0.972226 11.058486 4.867403 45 1 0 -0.283417 10.075672 6.173365 46 1 0 -0.493025 6.482792 3.647103 47 1 0 -2.268686 6.487753 3.597697 48 1 0 -1.344299 7.409092 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794022 0.000000 5 N 5.410558 3.869593 5.494334 2.822015 0.000000 6 N 5.903555 5.169914 6.066627 3.049074 1.349048 7 N 7.600615 5.291519 5.338544 4.400534 2.190307 8 N 2.553942 5.228352 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038713 8.928113 10.060449 10 C 7.186178 5.817384 5.932476 3.982875 2.080086 11 C 6.561671 3.987708 5.025050 3.737055 1.345318 12 C 4.052624 3.007533 5.792421 2.422961 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245059 17 C 1.715362 6.297665 9.523106 4.945674 5.866509 18 C 2.542094 6.307697 8.759634 4.032416 5.282372 19 C 8.185281 11.505859 12.148091 7.894878 9.063129 20 C 3.980492 7.581793 9.431820 4.690864 5.974312 21 C 4.701271 8.664642 10.770023 6.003684 6.946039 22 C 6.075833 9.885868 11.548666 6.882474 7.847685 23 C 6.760517 10.151415 11.123772 6.684769 7.900958 24 C 6.290485 9.250090 9.833367 5.536758 7.061168 25 C 4.973157 7.935804 8.917152 4.407177 6.050394 26 C 5.253350 2.376715 3.627328 2.356214 2.963605 27 C 6.423285 3.627202 2.350919 2.645233 3.575214 28 C 7.601751 4.083195 1.345368 4.031754 4.576934 29 C 7.845739 3.620655 2.355084 4.944346 5.053949 30 C 6.922778 2.347202 3.613452 4.795263 4.638886 31 C 5.590265 1.356291 4.072519 3.683151 3.632071 32 H 7.976578 6.891707 6.553099 4.702684 3.121996 33 H 6.739741 3.371351 4.819687 4.225101 2.134065 34 H 4.087421 4.771102 5.746020 0.978028 3.216576 35 H 2.857147 2.263692 6.242584 3.360546 4.109055 36 H 2.451843 7.209383 10.602739 6.007184 6.785048 37 H 4.427606 8.672810 11.300084 6.506777 7.189640 38 H 6.778053 10.746991 12.588991 7.901556 8.687684 39 H 7.115988 9.694373 9.672142 5.731797 7.401241 40 H 4.910686 7.321579 7.925057 3.572349 5.577230 41 H 6.562665 4.515304 2.593638 2.245984 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363398 2.559503 4.513596 5.765325 5.376934 44 H 4.115152 2.312184 6.119314 3.364116 2.073144 45 H 3.468123 3.841212 6.736668 2.722463 2.044616 46 H 4.222895 4.648065 5.540265 2.598877 5.137940 47 H 3.519453 4.381915 6.627882 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373334 0.000000 9 N 9.058905 11.125155 7.617773 0.000000 10 C 1.321489 1.358154 5.688591 9.811683 0.000000 11 C 2.203812 1.321254 5.611519 11.217243 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270815 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701947 6.829591 3.157885 10.329806 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955009 17 C 5.975144 7.989161 2.304894 7.760505 7.295634 18 C 5.184274 7.302438 1.376093 6.856753 6.486273 19 C 8.127977 10.255605 6.472093 1.163149 8.968500 20 C 5.548396 7.778889 2.454813 5.389979 6.765644 21 C 6.433618 8.692758 3.724313 4.831485 7.614256 22 C 7.146333 9.399254 4.867688 3.508779 8.213956 23 C 7.079900 9.276837 5.075493 2.592392 8.043714 24 C 6.282674 8.422773 4.238721 3.510132 7.240230 25 C 5.466530 7.634854 2.858027 4.833092 6.560862 26 C 3.970468 4.236539 4.396731 11.259697 4.553487 27 C 4.302723 4.256869 5.161152 11.412799 4.605512 28 C 5.370622 4.787562 6.516202 12.722896 5.422533 29 C 6.071511 5.271215 7.188681 13.818819 6.119094 30 C 5.841221 5.250444 6.664542 13.701315 6.079283 31 C 4.860585 4.753965 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310804 9.501767 1.081547 33 H 3.231305 2.149673 6.098005 12.163920 3.146041 34 H 3.220336 4.959861 1.883495 8.088091 4.327524 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837865 8.880977 3.348658 7.721339 8.147747 37 H 6.795196 9.018857 4.065617 5.637398 8.007474 38 H 7.966375 10.206091 5.828412 3.488495 9.005233 39 H 6.557344 8.569953 4.881162 3.491464 7.385013 40 H 5.086985 7.131057 2.510439 5.649563 6.148336 41 H 4.084747 4.315103 4.907275 10.598840 4.391760 42 H 7.009710 5.978366 8.265161 14.817333 6.928549 43 H 6.645913 5.945717 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055444 10.893032 4.124815 45 H 2.520158 4.199225 2.741642 9.135514 3.756952 46 H 5.585000 6.840573 2.961149 9.583719 6.565433 47 H 6.613384 7.834645 3.474054 10.542409 7.680090 48 H 6.031484 6.810634 4.159027 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505942 1.501793 2.481197 17 C 7.158657 4.731510 4.782191 3.914761 4.692839 18 C 6.609505 4.329695 4.227929 3.662465 4.346791 19 C 10.259325 8.881902 8.854028 8.890793 9.230500 20 C 7.305633 5.296641 5.227193 4.916818 5.465514 21 C 8.280679 6.320714 6.463664 6.130268 6.765419 22 C 9.149055 7.396773 7.524672 7.324616 7.873632 23 C 9.148689 7.595587 7.557666 7.515907 7.905020 24 C 8.275276 6.769648 6.534999 6.570472 6.833004 25 C 7.311274 5.579263 5.285953 5.210502 5.525362 26 C 3.187473 2.502561 1.520227 2.534745 3.002296 27 C 3.547432 3.557400 2.528983 3.631943 3.689083 28 C 4.179701 4.690363 3.804121 4.784726 4.699760 29 C 4.498669 5.047430 4.346545 5.135825 5.140769 30 C 4.214207 4.366170 3.844328 4.425914 4.669257 31 C 3.565252 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548030 33 H 1.080685 2.849639 3.519121 4.804050 5.818807 34 H 4.338193 2.656877 1.921419 2.480037 3.058310 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077958 5.685116 5.841080 4.953383 5.698569 37 H 8.522914 6.465590 6.754528 6.299392 7.053927 38 H 9.981518 8.251831 8.484835 8.258920 8.859733 39 H 8.529428 7.239262 6.882684 7.046284 7.166815 40 H 6.775861 5.112852 4.579439 4.582291 4.737592 41 H 3.843127 3.799798 2.721869 3.875352 3.838899 42 H 5.323014 6.092462 5.430840 6.189789 6.112519 43 H 4.883179 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815835 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185520 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869648 7.216409 6.519830 10.428450 7.313933 28 C 6.130065 8.517351 7.879109 11.761414 8.698707 29 C 6.577019 8.976597 8.525819 12.817244 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742791 7.899981 7.000953 8.754386 7.067422 33 H 5.678762 7.567939 7.152582 11.175953 7.999195 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026231 2.680695 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846731 42 H 7.644976 10.048181 9.605933 13.832884 10.571234 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084665 4.956128 9.801096 6.064942 45 H 2.554752 3.868033 3.482113 8.045062 4.412427 46 H 2.756352 4.800021 4.171413 8.521410 5.053211 47 H 2.703750 4.533902 4.422270 9.434097 5.598107 48 H 3.435149 5.727511 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854234 6.653599 27 C 8.631963 9.526696 9.276600 8.065700 6.996293 28 C 10.018278 10.911245 10.636137 9.404703 8.362131 29 C 10.782674 11.776743 11.628587 10.451184 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823561 8.251857 7.974975 7.226978 6.743148 33 H 9.005245 9.959592 10.014585 9.120715 8.074689 34 H 5.036431 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180953 8.959402 8.577513 7.315507 6.349741 42 H 11.861381 12.843073 12.665592 11.468486 10.366066 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010619 8.165478 8.485954 7.726763 6.498290 45 H 5.331478 6.429954 6.739187 6.040902 4.859250 46 H 6.417607 7.396498 7.258845 6.092112 4.864796 47 H 6.812396 7.961407 8.093383 7.110748 5.799125 48 H 7.819727 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430761 6.214686 7.003690 7.075279 33 H 3.018907 3.481527 3.849929 3.845893 3.420907 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291979 9.588567 10.018197 9.197051 37 H 8.273244 9.076817 10.449925 11.100009 10.460135 38 H 9.978304 10.545614 11.931033 12.767678 12.311521 39 H 8.081005 8.106308 9.389809 10.529006 10.516396 40 H 5.844099 6.074372 7.418316 8.428366 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330385 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429093 4.954925 4.911327 0.000000 35 H 2.820579 7.100368 4.726613 3.485011 0.000000 36 H 7.826836 8.702831 8.494182 5.181380 5.218365 37 H 9.080454 8.285101 9.183337 5.565405 6.814439 38 H 10.967212 8.999726 10.797563 6.948130 8.936903 39 H 9.378633 7.280406 9.398020 4.963888 8.061436 40 H 7.076276 6.399109 7.495940 2.707386 5.603933 41 H 3.371094 5.068162 4.058601 3.174319 4.530464 42 H 3.392060 7.763996 4.608196 6.933763 6.070016 43 H 2.137565 7.881407 3.954681 6.553470 4.571053 44 H 2.792006 5.162235 2.694241 3.639103 2.571641 45 H 4.094199 4.606681 3.797305 2.549805 3.052574 46 H 4.261734 7.299523 6.146610 2.623855 3.063630 47 H 4.435729 8.523282 6.748376 3.873244 2.518946 48 H 3.082651 7.767274 5.619036 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325111 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189050 8.737209 9.999343 7.254186 5.385846 42 H 11.086353 12.184551 13.838425 11.504248 9.449571 43 H 9.710698 11.110895 13.067712 11.483664 9.191341 44 H 5.971066 7.013160 8.966896 8.252873 6.073593 45 H 4.767253 5.424347 7.242420 6.626232 4.571473 46 H 5.816235 6.863621 8.427883 6.311728 3.970330 47 H 5.433842 7.013337 8.901912 7.516221 5.117622 48 H 6.732683 8.112856 9.909472 8.021019 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540846 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759804 4.397126 47 H 4.917698 6.928895 6.018020 4.917780 4.842367 48 H 3.562238 5.191769 4.590871 4.422783 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371291201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827381400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1101 581. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1101 581. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000321 -0.000003237 -0.000002051 2 9 -0.000000474 -0.000001486 -0.000000851 3 9 0.000002325 0.000003050 0.000001474 4 8 0.000000725 0.000000740 0.000000458 5 7 -0.000001973 0.000000243 0.000000830 6 7 -0.000002646 0.000002071 0.000001894 7 7 -0.000002696 0.000002142 0.000002240 8 7 0.000000485 -0.000000866 -0.000000820 9 7 0.000000018 0.000001649 0.000001162 10 6 -0.000002622 0.000002193 0.000002047 11 6 -0.000002773 0.000001682 0.000001734 12 6 -0.000001347 -0.000000271 -0.000000012 13 6 -0.000000042 -0.000000156 -0.000000079 14 6 0.000000837 -0.000001170 -0.000001143 15 6 0.000002396 -0.000001130 -0.000001339 16 6 0.000000412 -0.000001827 -0.000001239 17 6 -0.000000395 -0.000002741 -0.000001751 18 6 -0.000000093 -0.000001705 -0.000001027 19 6 -0.000000122 0.000001217 0.000000687 20 6 -0.000000055 -0.000000866 -0.000000643 21 6 -0.000000851 -0.000001406 -0.000000643 22 6 -0.000000870 -0.000000698 -0.000000237 23 6 0.000000064 0.000000385 0.000000333 24 6 0.000000768 0.000000929 0.000000480 25 6 0.000000766 0.000000319 -0.000000033 26 6 0.000000570 0.000000242 0.000000055 27 6 0.000001246 0.000001499 0.000000749 28 6 0.000001651 0.000001937 0.000000807 29 6 0.000001281 0.000001183 0.000000500 30 6 0.000000554 0.000000038 -0.000000109 31 6 0.000000257 -0.000000443 -0.000000349 32 1 -0.000003139 0.000003130 0.000002869 33 1 -0.000002357 0.000000930 0.000001113 34 1 0.000000641 0.000000504 0.000000102 35 1 0.000000430 -0.000002011 -0.000001411 36 1 -0.000000817 -0.000003450 -0.000002134 37 1 -0.000001459 -0.000002283 -0.000001140 38 1 -0.000001443 -0.000001093 -0.000000379 39 1 0.000001357 0.000001855 0.000000885 40 1 0.000001350 0.000000643 0.000000125 41 1 0.000001603 0.000002087 0.000001017 42 1 0.000001568 0.000001551 0.000000641 43 1 0.000000271 -0.000000574 -0.000000437 44 1 -0.000001890 -0.000001026 -0.000000189 45 1 -0.000001795 -0.000000718 -0.000000088 46 1 0.000002901 -0.000000350 -0.000000922 47 1 0.000002913 -0.000001897 -0.000001966 48 1 0.000002789 -0.000000816 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003450 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000059 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= 2.14D-11 DEPred=-2.14D-11 R=-9.98D-01 Trust test=-9.98D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.09266177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72115 0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 -0.00000 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-0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.432203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701042 2 9 0 -2.023376 10.794029 2.825017 3 9 0 2.453625 9.489744 0.045720 4 8 0 1.048726 8.394753 4.496550 5 7 0 1.085632 11.151007 5.101076 6 7 0 2.099156 10.864256 5.943971 7 7 0 2.720119 12.465417 4.470027 8 7 0 -0.528353 7.361665 6.474600 9 7 0 3.815264 4.274209 11.918045 10 6 0 3.051928 11.679423 5.526766 11 6 0 1.474367 12.097746 4.227891 12 6 0 -0.145479 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199559 14 6 0 -1.387694 8.318531 4.368460 15 6 0 -1.373741 7.096059 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201463 7.295585 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017585 4.745704 11.214967 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089193 6.422519 10.051705 22 6 0 0.858091 5.860013 10.892430 23 6 0 2.036351 5.324098 10.351617 24 6 0 2.254316 5.359016 8.967169 25 6 0 1.297619 5.920769 8.135309 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809627 0.732616 29 6 0 0.382597 10.608161 0.125778 30 6 0 -0.760673 10.930799 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711730 6.008388 33 1 0 0.825644 12.483186 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244083 8.951526 4.121467 36 1 0 -2.739456 7.102567 8.976080 37 1 0 -0.985696 6.857045 10.482777 38 1 0 0.698362 5.840180 11.965563 39 1 0 3.167659 4.944095 8.553199 40 1 0 1.457885 5.943491 7.062756 41 1 0 1.969168 8.714694 2.472973 42 1 0 0.530389 10.966640 -0.887198 43 1 0 -1.543318 11.551548 0.427776 44 1 0 -0.972222 11.058495 4.867395 45 1 0 -0.283427 10.075677 6.173360 46 1 0 -0.493031 6.482796 3.647098 47 1 0 -2.268693 6.487757 3.597699 48 1 0 -1.344309 7.409097 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869600 5.494344 2.822011 0.000000 6 N 5.903546 5.169920 6.066654 3.049078 1.349048 7 N 7.600617 5.291535 5.338552 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341731 9 N 9.345732 12.620654 13.038709 8.928112 10.060432 10 C 7.186172 5.817395 5.932497 3.982866 2.080086 11 C 6.561679 3.987723 5.025054 3.737044 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297668 9.523104 4.945674 5.866505 18 C 2.542094 6.307699 8.759631 4.032416 5.282366 19 C 8.185283 11.505859 12.148088 7.894877 9.063113 20 C 3.980493 7.581794 9.431817 4.690863 5.974302 21 C 4.701271 8.664651 10.770028 6.003691 6.946045 22 C 6.075833 9.885875 11.548670 6.882480 7.847686 23 C 6.760518 10.151415 11.123768 6.684768 7.900944 24 C 6.290487 9.250084 9.833356 5.536748 7.061138 25 C 4.973159 7.935797 8.917140 4.407166 6.050364 26 C 5.253351 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576945 29 C 7.845740 3.620655 2.355084 4.944345 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638898 31 C 5.590268 1.356292 4.072519 3.683150 3.632081 32 H 7.976567 6.891718 6.553127 4.702675 3.121997 33 H 6.739757 3.371370 4.819677 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209386 10.602737 6.007184 6.785044 37 H 4.427605 8.672826 11.300097 6.506791 7.189660 38 H 6.778053 10.747002 12.589000 7.901566 8.687695 39 H 7.115990 9.694361 9.672122 5.731781 7.401199 40 H 4.910689 7.321566 7.925036 3.572326 5.577184 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016786 43 H 7.363401 2.559503 4.513597 5.765325 5.376945 44 H 4.115167 2.312180 6.119310 3.364116 2.073144 45 H 3.468122 3.841205 6.736671 2.722467 2.044615 46 H 4.222893 4.648064 5.540257 2.598878 5.137939 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645582 3.478847 4.927512 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373317 0.000000 9 N 9.058880 11.125115 7.617774 0.000000 10 C 1.321489 1.358154 5.688571 9.811642 0.000000 11 C 2.203812 1.321254 5.611510 11.217218 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270820 4.339002 2.937752 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157887 10.329811 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975128 7.989154 2.304894 7.760507 7.295619 18 C 5.184257 7.302423 1.376093 6.856754 6.486252 19 C 8.127951 10.255568 6.472094 1.163149 8.968460 20 C 5.548375 7.778866 2.454813 5.389979 6.765616 21 C 6.433613 8.692754 3.724316 4.831485 7.614247 22 C 7.146324 9.399243 4.867690 3.508779 8.213940 23 C 7.079875 9.276803 5.075494 2.592391 8.043677 24 C 6.282633 8.422719 4.238721 3.510132 7.240173 25 C 5.466488 7.634803 2.858026 4.833092 6.560808 26 C 3.970483 4.236545 4.396729 11.259696 4.553498 27 C 4.302745 4.256873 5.161150 11.412797 4.605527 28 C 5.370647 4.787574 6.516200 12.722894 5.422555 29 C 6.071534 5.271234 7.188679 13.818817 6.119118 30 C 5.841240 5.250465 6.664541 13.701313 6.079305 31 C 4.860600 4.753981 5.332190 12.487252 5.347598 32 H 2.100277 2.150284 6.310780 9.501715 1.081547 33 H 3.231305 2.149673 6.098002 12.163899 3.146042 34 H 3.220331 4.959841 1.883494 8.088090 4.327507 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837848 8.880970 3.348658 7.721341 8.147730 37 H 6.795205 9.018873 4.065622 5.637397 8.007483 38 H 7.966375 10.206092 5.828415 3.488495 9.005228 39 H 6.557292 8.569881 4.881160 3.491465 7.384939 40 H 5.086929 7.130989 2.510436 5.649563 6.148265 41 H 4.084769 4.315098 4.907272 10.598837 4.391770 42 H 7.009735 5.978387 8.265159 14.817331 6.928576 43 H 6.645930 5.945742 7.426261 14.618493 6.865300 44 H 3.260385 3.971236 4.055450 10.893035 4.124816 45 H 2.520155 4.199225 2.741641 9.135518 3.756951 46 H 5.585002 6.840563 2.961153 9.583727 6.565426 47 H 6.613384 7.834642 3.474055 10.542413 7.680085 48 H 6.031493 6.810635 4.159029 11.274095 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158657 4.731514 4.782191 3.914760 4.692837 18 C 6.609498 4.329698 4.227929 3.662465 4.346792 19 C 10.259302 8.881902 8.854027 8.890795 9.230505 20 C 7.305620 5.296643 5.227193 4.916818 5.465516 21 C 8.280683 6.320728 6.463672 6.130272 6.765419 22 C 9.149054 7.396784 7.524678 7.324619 7.873634 23 C 9.148669 7.595587 7.557666 7.515908 7.905024 24 C 8.275238 6.769636 6.534991 6.570471 6.833012 25 C 7.311238 5.579250 5.285944 5.210501 5.525369 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547436 3.557402 2.528983 3.631941 3.689079 28 C 4.179709 4.690364 3.804121 4.784724 4.699756 29 C 4.498684 5.047431 4.346545 5.135824 5.140765 30 C 4.214224 4.366170 3.844328 4.425914 4.669254 31 C 3.565267 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519120 4.804055 5.818810 34 H 4.338181 2.656878 1.921419 2.480038 3.058314 35 H 4.872052 2.747354 2.170375 1.093202 2.158649 36 H 8.077958 5.685120 5.841080 4.953382 5.698568 37 H 8.522937 6.465616 6.754543 6.299398 7.053925 38 H 9.981527 8.251849 8.484845 8.258924 8.859733 39 H 8.529375 7.239241 6.882670 7.046282 7.166824 40 H 6.775809 5.112826 4.579421 4.582288 4.737604 41 H 3.843124 3.799800 2.721869 3.875350 3.838895 42 H 5.323028 6.092463 5.430839 6.189787 6.112515 43 H 4.883198 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977929 4.208722 2.770425 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410093 7.713690 32 H 6.742777 7.899959 7.000926 8.754335 7.067386 33 H 5.678767 7.567947 7.152583 11.175934 7.999189 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631282 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364409 5.084678 4.956138 9.801100 6.064949 45 H 2.554750 3.868034 3.482116 8.045066 4.412431 46 H 2.756353 4.800021 4.171415 8.521417 5.053215 47 H 2.703748 4.533898 4.422269 9.434101 5.598108 48 H 3.435149 5.727509 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953857 7.854225 6.653589 27 C 8.631969 9.526701 9.276598 8.065690 6.996282 28 C 10.018284 10.911250 10.636134 9.404693 8.362119 29 C 10.782681 11.776748 11.628585 10.451175 9.325315 30 C 10.267719 11.364901 11.380584 10.295874 9.077237 31 C 8.911590 10.035208 10.113272 9.079625 7.826268 32 H 7.823543 8.251833 7.974927 7.226910 6.743085 33 H 9.005256 9.959597 10.014570 9.120683 8.074659 34 H 5.036438 5.925837 5.772511 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959406 8.577510 7.315495 6.349728 42 H 11.861387 12.843079 12.665590 11.468476 10.366055 43 H 11.001882 12.151927 12.250623 11.211187 9.959049 44 H 7.010640 8.165495 8.485959 7.726756 6.498282 45 H 5.331495 6.429969 6.739191 6.040894 4.859240 46 H 6.417608 7.396501 7.258851 6.092122 4.864806 47 H 6.812390 7.961403 8.093387 7.110758 5.799135 48 H 7.819729 8.912245 8.891412 7.766875 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430779 6.214712 7.003719 7.075303 33 H 3.018908 3.481520 3.849924 3.845898 3.420920 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197052 37 H 8.273259 9.076830 10.449939 11.100024 10.460150 38 H 9.978314 10.545624 11.931043 12.767688 12.311531 39 H 8.080990 8.106291 9.389792 10.528990 10.516381 40 H 5.844081 6.074351 7.418297 8.428348 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951895 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686409 4.788434 5.494093 5.260589 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973356 4.161866 0.000000 34 H 4.429092 4.954907 4.911316 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826837 8.702808 8.494191 5.181380 5.218363 37 H 9.080470 8.285103 9.183365 5.565418 6.814444 38 H 10.967223 8.999714 10.797577 6.948138 8.936906 39 H 9.378619 7.280319 9.397973 4.963874 8.061432 40 H 7.076260 6.399030 7.495895 2.707364 5.603929 41 H 3.371094 5.068175 4.058588 3.174317 4.530463 42 H 3.392060 7.764028 4.608201 6.933762 6.070017 43 H 2.137565 7.881432 3.954700 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549809 3.052565 46 H 4.261730 7.299515 6.146605 2.623858 3.063630 47 H 4.435728 8.523276 6.748382 3.873246 2.518947 48 H 3.082649 7.767278 5.619040 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737221 9.999352 7.254167 5.385823 42 H 11.086352 12.184565 13.838435 11.504231 9.449553 43 H 9.710700 11.110911 13.067723 11.483650 9.191327 44 H 5.971078 7.013193 8.966920 8.252857 6.073574 45 H 4.767253 5.424375 7.242441 6.626217 4.571450 46 H 5.816235 6.863620 8.427884 6.311741 3.970346 47 H 5.433838 7.013327 8.901906 7.516235 5.117640 48 H 6.732681 8.112856 9.909473 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524537 6.458490 6.095849 4.759807 4.397127 47 H 4.917695 6.928893 6.018019 4.917785 4.842363 48 H 3.562238 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371798102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827888640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000010 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000003203 -0.000002084 2 9 -0.000000467 -0.000001554 -0.000000935 3 9 0.000002331 0.000003052 0.000001436 4 8 0.000000642 0.000000936 0.000000351 5 7 -0.000002233 0.000001280 0.000001264 6 7 -0.000002127 0.000000841 0.000001154 7 7 -0.000003134 0.000002571 0.000002320 8 7 0.000000387 -0.000001106 -0.000000708 9 7 -0.000000038 0.000001704 0.000001115 10 6 -0.000003028 0.000002575 0.000002495 11 6 -0.000002194 0.000000785 0.000001062 12 6 -0.000001568 -0.000000366 0.000000272 13 6 0.000000328 -0.000000059 -0.000000140 14 6 0.000000827 -0.000001372 -0.000000997 15 6 0.000002486 -0.000001046 -0.000001305 16 6 0.000000366 -0.000001635 -0.000001206 17 6 -0.000000441 -0.000002887 -0.000001771 18 6 0.000000012 -0.000001467 -0.000001023 19 6 0.000000001 0.000001102 0.000000777 20 6 -0.000000046 -0.000000901 -0.000000555 21 6 -0.000000813 -0.000001344 -0.000000744 22 6 -0.000000798 -0.000000721 -0.000000293 23 6 -0.000000088 0.000000484 0.000000294 24 6 0.000000728 0.000000952 0.000000430 25 6 0.000000705 0.000000244 0.000000031 26 6 0.000000626 0.000000420 0.000000096 27 6 0.000001334 0.000001516 0.000000640 28 6 0.000001621 0.000001905 0.000000917 29 6 0.000001289 0.000001205 0.000000465 30 6 0.000000573 0.000000017 -0.000000119 31 6 0.000000243 -0.000000323 -0.000000291 32 1 -0.000003141 0.000003168 0.000002862 33 1 -0.000002301 0.000000819 0.000001186 34 1 0.000000518 0.000000486 0.000000240 35 1 0.000000393 -0.000001988 -0.000001431 36 1 -0.000000804 -0.000003518 -0.000002100 37 1 -0.000001482 -0.000002240 -0.000001134 38 1 -0.000001439 -0.000001075 -0.000000364 39 1 0.000001351 0.000001834 0.000000890 40 1 0.000001345 0.000000650 0.000000085 41 1 0.000001570 0.000002106 0.000000988 42 1 0.000001558 0.000001547 0.000000642 43 1 0.000000270 -0.000000579 -0.000000456 44 1 -0.000001904 -0.000001050 -0.000000232 45 1 -0.000001800 -0.000000693 0.000000016 46 1 0.000002860 -0.000000333 -0.000000930 47 1 0.000002893 -0.000001909 -0.000001971 48 1 0.000002789 -0.000000833 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001455 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 0.000000059 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= -4.32D-11 DEPred=-1.43D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.60780470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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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 0.000016 0.000004 NO Predicted change in Energy=-1.464863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023375 10.794023 2.825018 3 9 0 2.453634 9.489755 0.045727 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085628 11.151011 5.101069 6 7 0 2.099165 10.864261 5.943950 7 7 0 2.720096 12.465443 4.470015 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815255 4.274194 11.918045 10 6 0 3.051923 11.679445 5.526746 11 6 0 1.474347 12.097756 4.227885 12 6 0 -0.145477 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199562 14 6 0 -1.387690 8.318527 4.368461 15 6 0 -1.373734 7.096055 3.443592 16 6 0 -1.518340 7.871263 5.796140 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745691 11.214968 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089185 6.422537 10.051708 22 6 0 0.858098 5.860027 10.892433 23 6 0 2.036346 5.324089 10.351618 24 6 0 2.254301 5.358985 8.967168 25 6 0 1.297605 5.920741 8.135308 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902507 10.449401 2.143536 32 1 0 4.019780 11.711759 6.008360 33 1 0 0.825614 12.483194 3.454281 34 1 0 0.860968 7.951812 5.348074 35 1 0 -2.244079 8.951521 4.121465 36 1 0 -2.739455 7.102570 8.976083 37 1 0 -0.985678 6.857083 10.482781 38 1 0 0.698377 5.840212 11.965568 39 1 0 3.167634 4.944045 8.553196 40 1 0 1.457864 5.943448 7.062753 41 1 0 1.969175 8.714700 2.472978 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972226 11.058486 4.867403 45 1 0 -0.283417 10.075673 6.173364 46 1 0 -0.493025 6.482793 3.647103 47 1 0 -2.268686 6.487753 3.597698 48 1 0 -1.344299 7.409092 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869594 5.494334 2.822015 0.000000 6 N 5.903554 5.169914 6.066627 3.049073 1.349048 7 N 7.600614 5.291520 5.338544 4.400534 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038713 8.928113 10.060449 10 C 7.186177 5.817384 5.932476 3.982875 2.080086 11 C 6.561671 3.987708 5.025049 3.737054 1.345318 12 C 4.052623 3.007533 5.792421 2.422961 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245059 17 C 1.715362 6.297665 9.523106 4.945674 5.866508 18 C 2.542094 6.307697 8.759634 4.032416 5.282372 19 C 8.185281 11.505859 12.148091 7.894878 9.063129 20 C 3.980492 7.581794 9.431820 4.690864 5.974313 21 C 4.701271 8.664643 10.770024 6.003684 6.946040 22 C 6.075833 9.885869 11.548667 6.882474 7.847686 23 C 6.760517 10.151415 11.123771 6.684769 7.900959 24 C 6.290485 9.250090 9.833367 5.536757 7.061167 25 C 4.973157 7.935804 8.917151 4.407177 6.050394 26 C 5.253349 2.376715 3.627328 2.356213 2.963605 27 C 6.423285 3.627202 2.350919 2.645233 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845739 3.620655 2.355084 4.944346 5.053949 30 C 6.922778 2.347202 3.613452 4.795263 4.638886 31 C 5.590265 1.356291 4.072519 3.683151 3.632071 32 H 7.976577 6.891708 6.553099 4.702684 3.121996 33 H 6.739741 3.371351 4.819686 4.225100 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216576 35 H 2.857147 2.263692 6.242584 3.360546 4.109055 36 H 2.451843 7.209383 10.602739 6.007184 6.785047 37 H 4.427606 8.672811 11.300085 6.506778 7.189642 38 H 6.778053 10.746992 12.588991 7.901557 8.687686 39 H 7.115988 9.694372 9.672140 5.731796 7.401240 40 H 4.910686 7.321579 7.925056 3.572348 5.577229 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363398 2.559503 4.513596 5.765325 5.376934 44 H 4.115151 2.312184 6.119314 3.364116 2.073144 45 H 3.468123 3.841212 6.736668 2.722463 2.044616 46 H 4.222895 4.648065 5.540265 2.598877 5.137940 47 H 3.519454 4.381915 6.627882 3.930628 5.937805 48 H 4.645585 3.478848 4.927516 3.332807 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373334 0.000000 9 N 9.058905 11.125155 7.617773 0.000000 10 C 1.321489 1.358154 5.688591 9.811683 0.000000 11 C 2.203812 1.321254 5.611519 11.217244 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270815 4.339005 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701947 6.829591 3.157885 10.329805 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955009 17 C 5.975143 7.989161 2.304894 7.760506 7.295633 18 C 5.184274 7.302438 1.376093 6.856753 6.486273 19 C 8.127977 10.255606 6.472093 1.163149 8.968500 20 C 5.548396 7.778889 2.454813 5.389979 6.765644 21 C 6.433619 8.692759 3.724314 4.831485 7.614257 22 C 7.146334 9.399256 4.867688 3.508779 8.213957 23 C 7.079901 9.276837 5.075493 2.592391 8.043714 24 C 6.282673 8.422772 4.238721 3.510132 7.240229 25 C 5.466529 7.634853 2.858027 4.833092 6.560861 26 C 3.970468 4.236539 4.396731 11.259698 4.553487 27 C 4.302723 4.256869 5.161152 11.412799 4.605512 28 C 5.370622 4.787562 6.516202 12.722896 5.422534 29 C 6.071511 5.271215 7.188681 13.818819 6.119094 30 C 5.841221 5.250445 6.664542 13.701315 6.079284 31 C 4.860586 4.753965 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310804 9.501767 1.081547 33 H 3.231305 2.149673 6.098006 12.163920 3.146041 34 H 3.220336 4.959860 1.883495 8.088091 4.327524 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837864 8.880977 3.348658 7.721339 8.147746 37 H 6.795198 9.018859 4.065618 5.637398 8.007476 38 H 7.966377 10.206093 5.828412 3.488495 9.005234 39 H 6.557343 8.569952 4.881161 3.491464 7.385012 40 H 5.086983 7.131055 2.510439 5.649563 6.148334 41 H 4.084747 4.315103 4.907275 10.598840 4.391760 42 H 7.009710 5.978366 8.265161 14.817333 6.928550 43 H 6.645914 5.945718 7.426262 14.618494 6.865278 44 H 3.260386 3.971232 4.055445 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756952 46 H 5.585000 6.840573 2.961149 9.583719 6.565433 47 H 6.613384 7.834645 3.474053 10.542408 7.680089 48 H 6.031484 6.810634 4.159027 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158656 4.731509 4.782190 3.914761 4.692839 18 C 6.609505 4.329695 4.227929 3.662465 4.346791 19 C 10.259325 8.881903 8.854028 8.890793 9.230500 20 C 7.305633 5.296642 5.227193 4.916818 5.465514 21 C 8.280680 6.320715 6.463664 6.130269 6.765419 22 C 9.149057 7.396774 7.524672 7.324616 7.873632 23 C 9.148690 7.595587 7.557667 7.515907 7.905020 24 C 8.275275 6.769648 6.534998 6.570472 6.833004 25 C 7.311273 5.579263 5.285953 5.210502 5.525362 26 C 3.187472 2.502561 1.520227 2.534745 3.002296 27 C 3.547432 3.557400 2.528983 3.631943 3.689083 28 C 4.179701 4.690363 3.804121 4.784726 4.699760 29 C 4.498669 5.047430 4.346545 5.135825 5.140768 30 C 4.214207 4.366170 3.844328 4.425914 4.669256 31 C 3.565252 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157930 6.591208 7.548030 33 H 1.080685 2.849639 3.519121 4.804049 5.818807 34 H 4.338193 2.656877 1.921419 2.480037 3.058310 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077958 5.685116 5.841080 4.953383 5.698569 37 H 8.522917 6.465592 6.754529 6.299392 7.053927 38 H 9.981520 8.251832 8.484836 8.258920 8.859733 39 H 8.529427 7.239261 6.882683 7.046284 7.166814 40 H 6.775859 5.112851 4.579438 4.582291 4.737592 41 H 3.843126 3.799798 2.721869 3.875352 3.838899 42 H 5.323014 6.092462 5.430840 6.189789 6.112519 43 H 4.883179 5.049012 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185520 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869648 7.216409 6.519830 10.428450 7.313933 28 C 6.130065 8.517351 7.879109 11.761414 8.698707 29 C 6.577019 8.976597 8.525819 12.817244 9.498398 30 C 5.864122 8.199844 7.934000 12.646731 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742791 7.899980 7.000953 8.754386 7.067422 33 H 5.678762 7.567939 7.152583 11.175953 7.999196 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832884 10.571234 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084665 4.956128 9.801097 6.064942 45 H 2.554752 3.868033 3.482114 8.045063 4.412428 46 H 2.756352 4.800021 4.171413 8.521410 5.053211 47 H 2.703750 4.533902 4.422269 9.434096 5.598107 48 H 3.435149 5.727511 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631963 9.526697 9.276600 8.065700 6.996293 28 C 10.018279 10.911245 10.636137 9.404703 8.362130 29 C 10.782674 11.776743 11.628587 10.451184 9.325325 30 C 10.267712 11.364896 11.380585 10.295882 9.077246 31 C 8.911583 10.035202 10.113273 9.079633 7.826276 32 H 7.823562 8.251859 7.974975 7.226977 6.743147 33 H 9.005247 9.959594 10.014586 9.120715 8.074688 34 H 5.036432 5.925833 5.772512 4.664973 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577513 7.315506 6.349740 42 H 11.861381 12.843074 12.665592 11.468485 10.366065 43 H 11.001875 12.151921 12.250624 11.211194 9.959057 44 H 7.010621 8.165479 8.485955 7.726763 6.498290 45 H 5.331479 6.429956 6.739188 6.040902 4.859250 46 H 6.417607 7.396498 7.258845 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110748 5.799124 48 H 7.819727 8.912242 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214687 7.003691 7.075280 33 H 3.018906 3.481526 3.849928 3.845893 3.420907 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291979 9.588567 10.018196 9.197051 37 H 8.273245 9.076818 10.449926 11.100010 10.460136 38 H 9.978305 10.545615 11.931034 12.767678 12.311522 39 H 8.081004 8.106307 9.389808 10.529005 10.516395 40 H 5.844098 6.074371 7.418315 8.428365 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429093 4.954925 4.911327 0.000000 35 H 2.820579 7.100367 4.726613 3.485011 0.000000 36 H 7.826835 8.702830 8.494182 5.181380 5.218364 37 H 9.080456 8.285103 9.183339 5.565406 6.814439 38 H 10.967213 8.999728 10.797565 6.948130 8.936903 39 H 9.378632 7.280404 9.398019 4.963887 8.061435 40 H 7.076275 6.399107 7.495939 2.707385 5.603932 41 H 3.371094 5.068162 4.058600 3.174319 4.530464 42 H 3.392060 7.763997 4.608196 6.933763 6.070016 43 H 2.137565 7.881407 3.954682 6.553470 4.571053 44 H 2.792006 5.162235 2.694241 3.639103 2.571641 45 H 4.094199 4.606681 3.797305 2.549805 3.052574 46 H 4.261734 7.299522 6.146609 2.623855 3.063630 47 H 4.435728 8.523282 6.748376 3.873243 2.518946 48 H 3.082651 7.767274 5.619036 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737210 9.999344 7.254185 5.385844 42 H 11.086353 12.184552 13.838425 11.504247 9.449570 43 H 9.710698 11.110897 13.067713 11.483663 9.191340 44 H 5.971066 7.013162 8.966897 8.252872 6.073592 45 H 4.767252 5.424349 7.242422 6.626232 4.571472 46 H 5.816235 6.863621 8.427882 6.311728 3.970331 47 H 5.433842 7.013336 8.901911 7.516221 5.117622 48 H 6.732683 8.112856 9.909471 8.021019 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458496 6.095853 4.759804 4.397126 47 H 4.917698 6.928895 6.018019 4.917780 4.842367 48 H 3.562239 5.191769 4.590870 4.422783 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371436232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827526418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3099 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003238 -0.000002078 2 9 -0.000000456 -0.000001485 -0.000000858 3 9 0.000002320 0.000003050 0.000001471 4 8 0.000000710 0.000000754 0.000000441 5 7 -0.000001937 0.000000256 0.000000701 6 7 -0.000002598 0.000002104 0.000001969 7 7 -0.000002769 0.000002117 0.000002068 8 7 0.000000467 -0.000000853 -0.000000814 9 7 0.000000036 0.000001647 0.000001176 10 6 -0.000002669 0.000002126 0.000002149 11 6 -0.000002724 0.000001787 0.000001850 12 6 -0.000001379 -0.000000356 -0.000000028 13 6 -0.000000007 -0.000000147 -0.000000074 14 6 0.000000826 -0.000001205 -0.000001113 15 6 0.000002415 -0.000001125 -0.000001325 16 6 0.000000391 -0.000001805 -0.000001255 17 6 -0.000000405 -0.000002740 -0.000001752 18 6 -0.000000087 -0.000001706 -0.000001038 19 6 -0.000000290 0.000001302 0.000000538 20 6 -0.000000054 -0.000000869 -0.000000634 21 6 -0.000000821 -0.000001421 -0.000000601 22 6 -0.000000726 -0.000000764 -0.000000295 23 6 0.000000087 0.000000379 0.000000373 24 6 0.000000745 0.000000928 0.000000616 25 6 0.000000823 0.000000279 -0.000000004 26 6 0.000000562 0.000000247 0.000000055 27 6 0.000001263 0.000001502 0.000000730 28 6 0.000001648 0.000001929 0.000000828 29 6 0.000001284 0.000001187 0.000000493 30 6 0.000000562 0.000000036 -0.000000112 31 6 0.000000230 -0.000000434 -0.000000334 32 1 -0.000003135 0.000003140 0.000002853 33 1 -0.000002331 0.000000910 0.000001142 34 1 0.000000635 0.000000498 0.000000122 35 1 0.000000423 -0.000002009 -0.000001412 36 1 -0.000000815 -0.000003459 -0.000002118 37 1 -0.000001483 -0.000002275 -0.000001142 38 1 -0.000001459 -0.000001090 -0.000000407 39 1 0.000001334 0.000001877 0.000000882 40 1 0.000001347 0.000000656 0.000000108 41 1 0.000001600 0.000002088 0.000001012 42 1 0.000001566 0.000001549 0.000000644 43 1 0.000000273 -0.000000574 -0.000000439 44 1 -0.000001900 -0.000001012 -0.000000200 45 1 -0.000001792 -0.000000714 -0.000000076 46 1 0.000002889 -0.000000347 -0.000000927 47 1 0.000002909 -0.000001901 -0.000001968 48 1 0.000002788 -0.000000816 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001456 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 0.000000065 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= 6.59D-11 DEPred=-1.46D-11 R=-4.50D+00 Trust test=-4.50D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.03513411D-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= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 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0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.898777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023376 10.794031 2.825017 3 9 0 2.453623 9.489740 0.045719 4 8 0 1.048726 8.394754 4.496550 5 7 0 1.085633 11.151007 5.101076 6 7 0 2.099156 10.864257 5.943973 7 7 0 2.720123 12.465413 4.470026 8 7 0 -0.528353 7.361667 6.474601 9 7 0 3.815264 4.274211 11.918045 10 6 0 3.051930 11.679421 5.526767 11 6 0 1.474370 12.097743 4.227890 12 6 0 -0.145478 10.401980 5.141272 13 6 0 -0.085829 9.166867 4.199559 14 6 0 -1.387694 8.318532 4.368461 15 6 0 -1.373743 7.096060 3.443590 16 6 0 -1.518343 7.871265 5.796139 17 6 0 -2.201464 7.295583 8.058542 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017586 4.745706 11.214967 20 6 0 0.113074 6.454867 8.663755 21 6 0 -0.089197 6.422513 10.051704 22 6 0 0.858088 5.860007 10.892430 23 6 0 2.036352 5.324100 10.351617 24 6 0 2.254320 5.359024 8.967170 25 6 0 1.297622 5.920776 8.135310 26 6 0 0.057071 9.646511 2.764077 27 6 0 1.197635 9.329741 2.026555 28 6 0 1.341930 9.809625 0.732615 29 6 0 0.382596 10.608159 0.125777 30 6 0 -0.760674 10.930799 0.851129 31 6 0 -0.902511 10.449403 2.143533 32 1 0 4.019783 11.711727 6.008390 33 1 0 0.825649 12.483183 3.454277 34 1 0 0.860965 7.951815 5.348072 35 1 0 -2.244083 8.951527 4.121468 36 1 0 -2.739457 7.102565 8.976080 37 1 0 -0.985703 6.857032 10.482776 38 1 0 0.698356 5.840169 11.965562 39 1 0 3.167665 4.944109 8.553200 40 1 0 1.457892 5.943503 7.062758 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530387 10.966638 -0.887199 43 1 0 -1.543318 11.551549 0.427776 44 1 0 -0.972221 11.058497 4.867395 45 1 0 -0.283427 10.075678 6.173360 46 1 0 -0.493033 6.482798 3.647098 47 1 0 -2.268695 6.487759 3.597700 48 1 0 -1.344312 7.409098 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794020 0.000000 5 N 5.410561 3.869600 5.494346 2.822010 0.000000 6 N 5.903547 5.169921 6.066658 3.049078 1.349048 7 N 7.600618 5.291536 5.338553 4.400516 2.190307 8 N 2.553942 5.228353 7.399419 2.732605 4.341730 9 N 9.345731 12.620654 13.038709 8.928112 10.060431 10 C 7.186173 5.817396 5.932501 3.982865 2.080086 11 C 6.561681 3.987724 5.025054 3.737042 1.345318 12 C 4.052631 3.007531 5.792424 2.422962 1.441628 13 C 4.016804 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744852 3.805212 5.650129 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297669 9.523103 4.945674 5.866507 18 C 2.542094 6.307700 8.759631 4.032416 5.282366 19 C 8.185282 11.505859 12.148087 7.894877 9.063111 20 C 3.980493 7.581795 9.431817 4.690863 5.974302 21 C 4.701271 8.664654 10.770031 6.003694 6.946049 22 C 6.075833 9.885877 11.548672 6.882482 7.847690 23 C 6.760518 10.151415 11.123768 6.684768 7.900943 24 C 6.290487 9.250082 9.833353 5.536746 7.061132 25 C 4.973160 7.935795 8.917137 4.407163 6.050358 26 C 5.253351 2.376715 3.627328 2.356213 2.963614 27 C 6.423284 3.627202 2.350919 2.645232 3.575225 28 C 7.601750 4.083195 1.345368 4.031753 4.576946 29 C 7.845740 3.620655 2.355084 4.944345 5.053963 30 C 6.922781 2.347202 3.613452 4.795263 4.638899 31 C 5.590269 1.356292 4.072519 3.683150 3.632082 32 H 7.976567 6.891719 6.553131 4.702675 3.121997 33 H 6.739760 3.371371 4.819675 4.225086 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216568 35 H 2.857147 2.263695 6.242583 3.360547 4.109057 36 H 2.451842 7.209387 10.602737 6.007185 6.785046 37 H 4.427605 8.672831 11.300101 6.506795 7.189670 38 H 6.778052 10.747006 12.589003 7.901569 8.687701 39 H 7.115990 9.694358 9.672118 5.731776 7.401189 40 H 4.910690 7.321563 7.925031 3.572319 5.577173 41 H 6.562663 4.515304 2.593638 2.245983 3.690960 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376946 44 H 4.115170 2.312179 6.119310 3.364116 2.073144 45 H 3.468124 3.841204 6.736672 2.722467 2.044615 46 H 4.222892 4.648064 5.540254 2.598878 5.137939 47 H 3.519445 4.381917 6.627876 3.930629 5.937805 48 H 4.645580 3.478847 4.927511 3.332811 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410613 6.373315 0.000000 9 N 9.058877 11.125111 7.617774 0.000000 10 C 1.321489 1.358154 5.688569 9.811638 0.000000 11 C 2.203812 1.321254 5.611509 11.217215 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270821 4.339001 2.937752 9.936379 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687487 15 C 5.701951 6.829587 3.157888 10.329812 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954998 17 C 5.975128 7.989155 2.304894 7.760507 7.295619 18 C 5.184256 7.302423 1.376093 6.856753 6.486251 19 C 8.127949 10.255564 6.472094 1.163149 8.968456 20 C 5.548374 7.778865 2.454813 5.389979 6.765614 21 C 6.433617 8.692759 3.724317 4.831484 7.614251 22 C 7.146327 9.399247 4.867691 3.508778 8.213943 23 C 7.079873 9.276800 5.075494 2.592391 8.043673 24 C 6.282626 8.422710 4.238720 3.510132 7.240164 25 C 5.466481 7.634794 2.858025 4.833092 6.560799 26 C 3.970485 4.236545 4.396729 11.259696 4.553500 27 C 4.302748 4.256873 5.161149 11.412797 4.605529 28 C 5.370651 4.787574 6.516200 12.722893 5.422558 29 C 6.071537 5.271236 7.188679 13.818816 6.119121 30 C 5.841242 5.250467 6.664541 13.701313 6.079307 31 C 4.860601 4.753981 5.332191 12.487252 5.347599 32 H 2.100277 2.150284 6.310778 9.501710 1.081547 33 H 3.231305 2.149673 6.098001 12.163897 3.146042 34 H 3.220331 4.959839 1.883494 8.088090 4.327505 35 H 5.083678 6.091981 3.317924 10.926097 6.120786 36 H 6.837848 8.880972 3.348658 7.721341 8.147731 37 H 6.795214 9.018883 4.065623 5.637397 8.007492 38 H 7.966381 10.206099 5.828415 3.488495 9.005235 39 H 6.557280 8.569867 4.881159 3.491465 7.384925 40 H 5.086916 7.130974 2.510435 5.649562 6.148250 41 H 4.084773 4.315098 4.907271 10.598837 4.391772 42 H 7.009738 5.978389 8.265159 14.817330 6.928579 43 H 6.645932 5.945743 7.426261 14.618492 6.865302 44 H 3.260384 3.971237 4.055451 10.893035 4.124816 45 H 2.520154 4.199225 2.741641 9.135518 3.756951 46 H 5.585003 6.840561 2.961154 9.583728 6.565426 47 H 6.613384 7.834641 3.474056 10.542414 7.680085 48 H 6.031494 6.810634 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532977 0.000000 16 C 5.410994 2.952647 2.505942 1.501793 2.481197 17 C 7.158659 4.731515 4.782192 3.914760 4.692837 18 C 6.609499 4.329699 4.227930 3.662466 4.346792 19 C 10.259299 8.881901 8.854027 8.890795 9.230505 20 C 7.305620 5.296643 5.227193 4.916819 5.465516 21 C 8.280688 6.320733 6.463674 6.130273 6.765419 22 C 9.149058 7.396788 7.524680 7.324620 7.873634 23 C 9.148667 7.595587 7.557666 7.515908 7.905025 24 C 8.275231 6.769633 6.534989 6.570471 6.833013 25 C 7.311231 5.579246 5.285941 5.210500 5.525371 26 C 3.187479 2.502562 1.520227 2.534743 3.002294 27 C 3.547435 3.557402 2.528983 3.631940 3.689078 28 C 4.179709 4.690365 3.804121 4.784723 4.699755 29 C 4.498684 5.047431 4.346545 5.135824 5.140763 30 C 4.214225 4.366170 3.844328 4.425914 4.669253 31 C 3.565267 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519118 4.804055 5.818808 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872052 2.747354 2.170375 1.093202 2.158649 36 H 8.077961 5.685122 5.841081 4.953382 5.698567 37 H 8.522946 6.465624 6.754548 6.299399 7.053924 38 H 9.981533 8.251854 8.484849 8.258925 8.859732 39 H 8.529363 7.239235 6.882666 7.046281 7.166826 40 H 6.775796 5.112818 4.579416 4.582287 4.737606 41 H 3.843123 3.799800 2.721869 3.875349 3.838894 42 H 5.323029 6.092463 5.430839 6.189787 6.112514 43 H 4.883199 5.049011 4.694394 5.099570 5.382868 44 H 2.734010 1.090655 2.193162 2.815841 4.229579 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977927 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707901 27 C 4.869645 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517350 7.879108 11.761411 8.698704 29 C 6.577018 8.976597 8.525818 12.817241 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513044 6.827971 6.574228 11.410093 7.713690 32 H 6.742776 7.899959 7.000925 8.754330 7.067384 33 H 5.678768 7.567950 7.152583 11.175932 7.999189 34 H 2.422469 4.141951 3.118420 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727793 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672090 3.409155 39 H 6.174812 5.882318 4.631282 2.673367 3.409566 40 H 3.765443 4.026237 2.680696 4.594367 2.152491 41 H 4.890554 7.113833 6.241521 9.657873 6.846727 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762134 8.637902 13.545657 9.826044 44 H 3.364410 5.084681 4.956140 9.801100 6.064950 45 H 2.554750 3.868036 3.482117 8.045066 4.412432 46 H 2.756353 4.800021 4.171415 8.521418 5.053216 47 H 2.703748 4.533896 4.422268 9.434101 5.598108 48 H 3.435149 5.727508 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953857 7.854223 6.653587 27 C 8.631971 9.526703 9.276597 8.065687 6.996279 28 C 10.018287 10.911252 10.636134 9.404690 8.362117 29 C 10.782683 11.776750 11.628585 10.451172 9.325313 30 C 10.267721 11.364903 11.380584 10.295872 9.077235 31 C 8.911593 10.035211 10.113273 9.079623 7.826266 32 H 7.823547 8.251835 7.974923 7.226899 6.743075 33 H 9.005261 9.959600 10.014568 9.120677 8.074653 34 H 5.036440 5.925839 5.772511 4.664963 3.476275 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577510 7.315492 6.349725 42 H 11.861390 12.843081 12.665590 11.468473 10.366053 43 H 11.001885 12.151929 12.250623 11.211185 9.959047 44 H 7.010645 8.165499 8.485960 7.726753 6.498279 45 H 5.331500 6.429973 6.739191 6.040891 4.859236 46 H 6.417608 7.396501 7.258853 6.092125 4.864809 47 H 6.812389 7.961402 8.093388 7.110761 5.799137 48 H 7.819729 8.912245 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430782 6.214716 7.003722 7.075306 33 H 3.018906 3.481517 3.849922 3.845896 3.420920 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197053 37 H 8.273264 9.076834 10.449943 11.100028 10.460155 38 H 9.978317 10.545627 11.931046 12.767691 12.311535 39 H 8.080986 8.106286 9.389787 10.528986 10.516377 40 H 5.844076 6.074345 7.418291 8.428344 8.269188 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466090 5.684564 6.107404 5.411574 46 H 3.330379 3.686408 4.788431 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665497 3.207389 3.968313 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973356 4.161866 0.000000 34 H 4.429092 4.954905 4.911314 0.000000 35 H 2.820580 7.100366 4.726626 3.485012 0.000000 36 H 7.826837 8.702809 8.494194 5.181381 5.218363 37 H 9.080475 8.285112 9.183375 5.565422 6.814446 38 H 10.967227 8.999720 10.797584 6.948141 8.936907 39 H 9.378615 7.280303 9.397962 4.963870 8.061431 40 H 7.076256 6.399014 7.495884 2.707357 5.603928 41 H 3.371094 5.068178 4.058585 3.174317 4.530463 42 H 3.392060 7.764032 4.608200 6.933762 6.070017 43 H 2.137565 7.881434 3.954700 6.553470 4.571055 44 H 2.792002 5.162236 2.694248 3.639106 2.571645 45 H 4.094196 4.606679 3.797308 2.549809 3.052564 46 H 4.261729 7.299514 6.146603 2.623859 3.063630 47 H 4.435728 8.523275 6.748381 3.873246 2.518947 48 H 3.082648 7.767279 5.619038 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963164 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189047 8.737225 9.999355 7.254162 5.385817 42 H 11.086353 12.184569 13.838438 11.504227 9.449548 43 H 9.710700 11.110916 13.067726 11.483647 9.191323 44 H 5.971081 7.013201 8.966925 8.252851 6.073567 45 H 4.767255 5.424384 7.242447 6.626211 4.571442 46 H 5.816234 6.863619 8.427884 6.311744 3.970350 47 H 5.433836 7.013323 8.901903 7.516239 5.117644 48 H 6.732680 8.112856 9.909473 8.021030 5.636724 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948245 4.503273 0.000000 45 H 4.540851 7.162933 6.064425 1.773673 0.000000 46 H 3.524535 6.458488 6.095848 4.759807 4.397127 47 H 4.917693 6.928892 6.018019 4.917785 4.842363 48 H 3.562237 5.191763 4.590866 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371788553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827879126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3093 1476. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003211 -0.000002075 2 9 -0.000000470 -0.000001563 -0.000000929 3 9 0.000002327 0.000003054 0.000001435 4 8 0.000000650 0.000000933 0.000000337 5 7 -0.000002367 0.000001258 0.000001305 6 7 -0.000002065 0.000000778 0.000001102 7 7 -0.000003082 0.000002541 0.000002435 8 7 0.000000415 -0.000001122 -0.000000711 9 7 -0.000000072 0.000001729 0.000001084 10 6 -0.000003021 0.000002693 0.000002435 11 6 -0.000002097 0.000000760 0.000001044 12 6 -0.000001603 -0.000000385 0.000000280 13 6 0.000000375 -0.000000045 -0.000000142 14 6 0.000000816 -0.000001391 -0.000000987 15 6 0.000002495 -0.000001027 -0.000001295 16 6 0.000000350 -0.000001612 -0.000001206 17 6 -0.000000491 -0.000002883 -0.000001761 18 6 0.000000016 -0.000001453 -0.000001037 19 6 0.000000165 0.000000999 0.000000920 20 6 -0.000000038 -0.000000914 -0.000000516 21 6 -0.000000855 -0.000001313 -0.000000786 22 6 -0.000000889 -0.000000679 -0.000000265 23 6 -0.000000118 0.000000501 0.000000286 24 6 0.000000743 0.000000960 0.000000308 25 6 0.000000673 0.000000257 -0.000000004 26 6 0.000000606 0.000000441 0.000000103 27 6 0.000001347 0.000001519 0.000000626 28 6 0.000001623 0.000001903 0.000000921 29 6 0.000001285 0.000001210 0.000000462 30 6 0.000000588 0.000000014 -0.000000135 31 6 0.000000246 -0.000000320 -0.000000274 32 1 -0.000003179 0.000003163 0.000002848 33 1 -0.000002343 0.000000824 0.000001146 34 1 0.000000508 0.000000482 0.000000262 35 1 0.000000387 -0.000001983 -0.000001435 36 1 -0.000000789 -0.000003522 -0.000002107 37 1 -0.000001467 -0.000002239 -0.000001138 38 1 -0.000001435 -0.000001076 -0.000000333 39 1 0.000001376 0.000001817 0.000000888 40 1 0.000001343 0.000000649 0.000000089 41 1 0.000001570 0.000002107 0.000000989 42 1 0.000001557 0.000001546 0.000000645 43 1 0.000000268 -0.000000579 -0.000000458 44 1 -0.000001905 -0.000001044 -0.000000245 45 1 -0.000001799 -0.000000689 0.000000031 46 1 0.000002858 -0.000000335 -0.000000931 47 1 0.000002890 -0.000001914 -0.000001973 48 1 0.000002789 -0.000000837 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000067 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= -3.82D-11 DEPred=-1.90D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.12184150D-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= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00001 0.00001 0.00905 D9 3.06006 0.00000 0.00000 0.00001 0.00001 3.06007 D10 -0.01087 -0.00000 0.00000 -0.00001 -0.00001 -0.01089 D11 3.13780 -0.00000 0.00000 -0.00001 -0.00001 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 -0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 -0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D24 0.00736 0.00000 0.00000 0.00001 0.00001 0.00737 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.016202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023375 10.794023 2.825018 3 9 0 2.453634 9.489755 0.045727 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085629 11.151011 5.101069 6 7 0 2.099165 10.864261 5.943949 7 7 0 2.720096 12.465443 4.470015 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815255 4.274194 11.918045 10 6 0 3.051923 11.679446 5.526745 11 6 0 1.474347 12.097756 4.227884 12 6 0 -0.145477 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199562 14 6 0 -1.387690 8.318527 4.368461 15 6 0 -1.373734 7.096055 3.443592 16 6 0 -1.518340 7.871263 5.796140 17 6 0 -2.201462 7.295586 8.058544 18 6 0 -0.887476 7.036880 7.762693 19 6 0 3.017578 4.745691 11.214968 20 6 0 0.113072 6.454862 8.663756 21 6 0 -0.089185 6.422537 10.051708 22 6 0 0.858098 5.860027 10.892433 23 6 0 2.036346 5.324088 10.351618 24 6 0 2.254301 5.358985 8.967168 25 6 0 1.297605 5.920741 8.135308 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608166 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902507 10.449401 2.143536 32 1 0 4.019780 11.711760 6.008359 33 1 0 0.825614 12.483194 3.454280 34 1 0 0.860968 7.951811 5.348074 35 1 0 -2.244079 8.951521 4.121465 36 1 0 -2.739455 7.102569 8.976082 37 1 0 -0.985678 6.857082 10.482781 38 1 0 0.698377 5.840211 11.965568 39 1 0 3.167634 4.944046 8.553196 40 1 0 1.457864 5.943448 7.062754 41 1 0 1.969175 8.714700 2.472978 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551547 0.427779 44 1 0 -0.972226 11.058486 4.867403 45 1 0 -0.283416 10.075673 6.173365 46 1 0 -0.493025 6.482793 3.647103 47 1 0 -2.268686 6.487753 3.597698 48 1 0 -1.344299 7.409092 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794022 0.000000 5 N 5.410558 3.869593 5.494333 2.822015 0.000000 6 N 5.903555 5.169914 6.066626 3.049073 1.349048 7 N 7.600614 5.291519 5.338544 4.400534 2.190307 8 N 2.553942 5.228352 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038713 8.928113 10.060450 10 C 7.186178 5.817384 5.932475 3.982875 2.080086 11 C 6.561671 3.987708 5.025049 3.737054 1.345318 12 C 4.052623 3.007533 5.792421 2.422961 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650135 2.943412 5.023780 16 C 1.736077 4.198232 7.173796 2.924520 4.245059 17 C 1.715362 6.297664 9.523106 4.945674 5.866509 18 C 2.542094 6.307696 8.759634 4.032416 5.282373 19 C 8.185281 11.505859 12.148091 7.894878 9.063129 20 C 3.980492 7.581793 9.431820 4.690864 5.974313 21 C 4.701271 8.664643 10.770024 6.003684 6.946041 22 C 6.075833 9.885869 11.548667 6.882474 7.847687 23 C 6.760517 10.151415 11.123772 6.684769 7.900959 24 C 6.290485 9.250090 9.833367 5.536757 7.061167 25 C 4.973157 7.935803 8.917151 4.407177 6.050394 26 C 5.253350 2.376715 3.627328 2.356214 2.963605 27 C 6.423285 3.627202 2.350919 2.645233 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845739 3.620655 2.355084 4.944346 5.053949 30 C 6.922778 2.347202 3.613452 4.795263 4.638886 31 C 5.590265 1.356291 4.072519 3.683151 3.632071 32 H 7.976578 6.891707 6.553099 4.702684 3.121996 33 H 6.739741 3.371351 4.819685 4.225100 2.134065 34 H 4.087421 4.771102 5.746020 0.978028 3.216576 35 H 2.857147 2.263692 6.242584 3.360546 4.109055 36 H 2.451843 7.209383 10.602739 6.007184 6.785048 37 H 4.427606 8.672811 11.300085 6.506778 7.189642 38 H 6.778053 10.746992 12.588992 7.901557 8.687687 39 H 7.115988 9.694372 9.672141 5.731796 7.401240 40 H 4.910686 7.321578 7.925056 3.572347 5.577228 41 H 6.562665 4.515304 2.593638 2.245984 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363398 2.559503 4.513596 5.765325 5.376933 44 H 4.115151 2.312184 6.119314 3.364116 2.073144 45 H 3.468123 3.841212 6.736668 2.722463 2.044616 46 H 4.222895 4.648065 5.540265 2.598877 5.137940 47 H 3.519453 4.381914 6.627882 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373334 0.000000 9 N 9.058906 11.125156 7.617773 0.000000 10 C 1.321489 1.358154 5.688592 9.811684 0.000000 11 C 2.203812 1.321254 5.611519 11.217244 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270815 4.339005 2.937754 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701947 6.829591 3.157885 10.329805 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955009 17 C 5.975144 7.989162 2.304894 7.760505 7.295635 18 C 5.184275 7.302439 1.376093 6.856753 6.486273 19 C 8.127978 10.255607 6.472093 1.163149 8.968501 20 C 5.548397 7.778890 2.454813 5.389979 6.765645 21 C 6.433620 8.692760 3.724314 4.831485 7.614259 22 C 7.146335 9.399257 4.867688 3.508779 8.213958 23 C 7.079901 9.276838 5.075493 2.592391 8.043715 24 C 6.282673 8.422773 4.238721 3.510132 7.240230 25 C 5.466529 7.634853 2.858027 4.833092 6.560862 26 C 3.970467 4.236539 4.396731 11.259697 4.553487 27 C 4.302722 4.256868 5.161153 11.412799 4.605512 28 C 5.370621 4.787562 6.516203 12.722897 5.422533 29 C 6.071510 5.271215 7.188681 13.818819 6.119094 30 C 5.841221 5.250444 6.664542 13.701315 6.079283 31 C 4.860585 4.753965 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310805 9.501769 1.081547 33 H 3.231305 2.149673 6.098006 12.163920 3.146041 34 H 3.220336 4.959861 1.883495 8.088091 4.327524 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837866 8.880978 3.348658 7.721339 8.147747 37 H 6.795199 9.018860 4.065618 5.637398 8.007478 38 H 7.966378 10.206095 5.828412 3.488495 9.005236 39 H 6.557343 8.569952 4.881161 3.491464 7.385012 40 H 5.086982 7.131055 2.510439 5.649563 6.148334 41 H 4.084747 4.315103 4.907276 10.598840 4.391760 42 H 7.009710 5.978366 8.265161 14.817333 6.928549 43 H 6.645913 5.945717 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741642 9.135514 3.756952 46 H 5.585000 6.840573 2.961149 9.583719 6.565433 47 H 6.613384 7.834645 3.474054 10.542408 7.680090 48 H 6.031484 6.810634 4.159027 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505942 1.501793 2.481197 17 C 7.158657 4.731510 4.782191 3.914761 4.692839 18 C 6.609505 4.329695 4.227929 3.662465 4.346790 19 C 10.259326 8.881903 8.854028 8.890793 9.230499 20 C 7.305634 5.296642 5.227193 4.916818 5.465514 21 C 8.280681 6.320715 6.463664 6.130269 6.765419 22 C 9.149057 7.396774 7.524672 7.324616 7.873632 23 C 9.148690 7.595587 7.557667 7.515907 7.905020 24 C 8.275275 6.769648 6.534998 6.570472 6.833004 25 C 7.311273 5.579263 5.285952 5.210502 5.525362 26 C 3.187472 2.502561 1.520227 2.534745 3.002296 27 C 3.547431 3.557400 2.528983 3.631943 3.689083 28 C 4.179700 4.690363 3.804121 4.784726 4.699760 29 C 4.498669 5.047430 4.346545 5.135825 5.140768 30 C 4.214206 4.366170 3.844328 4.425914 4.669256 31 C 3.565251 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157930 6.591208 7.548030 33 H 1.080685 2.849639 3.519121 4.804049 5.818807 34 H 4.338193 2.656877 1.921419 2.480037 3.058311 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077958 5.685116 5.841080 4.953383 5.698569 37 H 8.522917 6.465592 6.754529 6.299392 7.053926 38 H 9.981520 8.251832 8.484836 8.258920 8.859733 39 H 8.529427 7.239261 6.882683 7.046284 7.166814 40 H 6.775859 5.112850 4.579438 4.582291 4.737592 41 H 3.843126 3.799798 2.721869 3.875352 3.838899 42 H 5.323013 6.092462 5.430840 6.189789 6.112519 43 H 4.883178 5.049012 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815835 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185520 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869648 7.216409 6.519830 10.428450 7.313934 28 C 6.130065 8.517351 7.879109 11.761414 8.698707 29 C 6.577019 8.976597 8.525819 12.817244 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513043 6.827969 6.574227 11.410094 7.713690 32 H 6.742791 7.899981 7.000954 8.754388 7.067423 33 H 5.678762 7.567940 7.152583 11.175953 7.999196 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846731 42 H 7.644976 10.048181 9.605934 13.832884 10.571234 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084665 4.956128 9.801097 6.064942 45 H 2.554752 3.868034 3.482114 8.045063 4.412428 46 H 2.756352 4.800021 4.171413 8.521410 5.053211 47 H 2.703750 4.533901 4.422269 9.434096 5.598107 48 H 3.435149 5.727511 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631963 9.526697 9.276600 8.065700 6.996293 28 C 10.018279 10.911245 10.636137 9.404703 8.362130 29 C 10.782674 11.776743 11.628587 10.451184 9.325325 30 C 10.267712 11.364896 11.380585 10.295882 9.077246 31 C 8.911583 10.035202 10.113273 9.079633 7.826276 32 H 7.823564 8.251860 7.974977 7.226978 6.743148 33 H 9.005247 9.959594 10.014586 9.120715 8.074688 34 H 5.036432 5.925833 5.772512 4.664973 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577513 7.315506 6.349740 42 H 11.861381 12.843074 12.665592 11.468485 10.366065 43 H 11.001875 12.151921 12.250624 11.211194 9.959057 44 H 7.010621 8.165479 8.485955 7.726763 6.498289 45 H 5.331479 6.429956 6.739187 6.040901 4.859250 46 H 6.417607 7.396498 7.258845 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110748 5.799125 48 H 7.819727 8.912242 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430761 6.214686 7.003690 7.075279 33 H 3.018906 3.481526 3.849927 3.845892 3.420906 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291979 9.588567 10.018197 9.197051 37 H 8.273246 9.076818 10.449926 11.100010 10.460136 38 H 9.978305 10.545615 11.931034 12.767679 12.311522 39 H 8.081004 8.106307 9.389808 10.529005 10.516395 40 H 5.844098 6.074371 7.418315 8.428365 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973342 4.161866 0.000000 34 H 4.429093 4.954925 4.911327 0.000000 35 H 2.820579 7.100368 4.726612 3.485011 0.000000 36 H 7.826835 8.702832 8.494183 5.181380 5.218364 37 H 9.080456 8.285105 9.183340 5.565406 6.814439 38 H 10.967213 8.999730 10.797566 6.948130 8.936903 39 H 9.378632 7.280405 9.398019 4.963887 8.061435 40 H 7.076275 6.399108 7.495938 2.707385 5.603932 41 H 3.371094 5.068162 4.058600 3.174319 4.530464 42 H 3.392060 7.763996 4.608195 6.933763 6.070016 43 H 2.137565 7.881407 3.954681 6.553470 4.571053 44 H 2.792006 5.162235 2.694241 3.639103 2.571641 45 H 4.094199 4.606681 3.797305 2.549805 3.052574 46 H 4.261734 7.299523 6.146609 2.623855 3.063630 47 H 4.435728 8.523282 6.748375 3.873244 2.518946 48 H 3.082651 7.767274 5.619035 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189050 8.737211 9.999344 7.254185 5.385845 42 H 11.086353 12.184552 13.838425 11.504247 9.449570 43 H 9.710698 11.110896 13.067713 11.483663 9.191340 44 H 5.971066 7.013162 8.966897 8.252872 6.073591 45 H 4.767253 5.424349 7.242421 6.626231 4.571471 46 H 5.816235 6.863620 8.427882 6.311728 3.970331 47 H 5.433842 7.013336 8.901911 7.516221 5.117622 48 H 6.732683 8.112856 9.909471 8.021019 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458497 6.095853 4.759804 4.397126 47 H 4.917698 6.928895 6.018019 4.917780 4.842367 48 H 3.562238 5.191769 4.590870 4.422783 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371499381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827589547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003232 -0.000002076 2 9 -0.000000466 -0.000001475 -0.000000859 3 9 0.000002320 0.000003050 0.000001473 4 8 0.000000693 0.000000748 0.000000451 5 7 -0.000001769 0.000000148 0.000000773 6 7 -0.000002754 0.000002241 0.000001892 7 7 -0.000002633 0.000002182 0.000002024 8 7 0.000000429 -0.000000843 -0.000000780 9 7 -0.000000019 0.000001676 0.000001128 10 6 -0.000002675 0.000002003 0.000002203 11 6 -0.000002950 0.000001750 0.000001905 12 6 -0.000001304 -0.000000284 -0.000000028 13 6 -0.000000027 -0.000000143 -0.000000071 14 6 0.000000825 -0.000001196 -0.000001135 15 6 0.000002410 -0.000001132 -0.000001329 16 6 0.000000461 -0.000001844 -0.000001225 17 6 -0.000000377 -0.000002744 -0.000001736 18 6 -0.000000058 -0.000001706 -0.000001107 19 6 -0.000000028 0.000001152 0.000000770 20 6 -0.000000063 -0.000000867 -0.000000635 21 6 -0.000000833 -0.000001415 -0.000000654 22 6 -0.000000870 -0.000000698 -0.000000239 23 6 -0.000000010 0.000000434 0.000000280 24 6 0.000000756 0.000000940 0.000000454 25 6 0.000000772 0.000000311 -0.000000010 26 6 0.000000573 0.000000221 0.000000061 27 6 0.000001246 0.000001501 0.000000746 28 6 0.000001655 0.000001927 0.000000822 29 6 0.000001286 0.000001187 0.000000493 30 6 0.000000554 0.000000042 -0.000000116 31 6 0.000000243 -0.000000453 -0.000000336 32 1 -0.000003101 0.000003150 0.000002859 33 1 -0.000002332 0.000000937 0.000001115 34 1 0.000000640 0.000000508 0.000000096 35 1 0.000000424 -0.000002013 -0.000001411 36 1 -0.000000822 -0.000003455 -0.000002118 37 1 -0.000001472 -0.000002285 -0.000001134 38 1 -0.000001441 -0.000001105 -0.000000374 39 1 0.000001368 0.000001861 0.000000895 40 1 0.000001355 0.000000650 0.000000130 41 1 0.000001599 0.000002088 0.000001012 42 1 0.000001566 0.000001550 0.000000642 43 1 0.000000271 -0.000000572 -0.000000439 44 1 -0.000001894 -0.000001024 -0.000000193 45 1 -0.000001794 -0.000000711 -0.000000109 46 1 0.000002890 -0.000000347 -0.000000926 47 1 0.000002908 -0.000001902 -0.000001968 48 1 0.000002787 -0.000000816 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003455 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000071 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= 3.68D-11 DEPred=-2.02D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.29286722D-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= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.430573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.980032 6.701041 2 9 0 -2.023376 10.794032 2.825017 3 9 0 2.453621 9.489738 0.045718 4 8 0 1.048725 8.394754 4.496550 5 7 0 1.085634 11.151005 5.101077 6 7 0 2.099155 10.864254 5.943976 7 7 0 2.720128 12.465408 4.470029 8 7 0 -0.528353 7.361668 6.474601 9 7 0 3.815267 4.274215 11.918045 10 6 0 3.051931 11.679416 5.526772 11 6 0 1.474375 12.097740 4.227891 12 6 0 -0.145478 10.401980 5.141272 13 6 0 -0.085830 9.166867 4.199559 14 6 0 -1.387695 8.318533 4.368460 15 6 0 -1.373745 7.096062 3.443590 16 6 0 -1.518343 7.871266 5.796139 17 6 0 -2.201464 7.295582 8.058542 18 6 0 -0.887476 7.036881 7.762691 19 6 0 3.017588 4.745709 11.214967 20 6 0 0.113074 6.454867 8.663754 21 6 0 -0.089198 6.422509 10.051703 22 6 0 0.858087 5.860004 10.892429 23 6 0 2.036353 5.324102 10.351617 24 6 0 2.254323 5.359030 8.967170 25 6 0 1.297625 5.920782 8.135310 26 6 0 0.057070 9.646512 2.764076 27 6 0 1.197634 9.329740 2.026554 28 6 0 1.341928 9.809624 0.732614 29 6 0 0.382595 10.608159 0.125776 30 6 0 -0.760674 10.930799 0.851129 31 6 0 -0.902511 10.449404 2.143533 32 1 0 4.019784 11.711720 6.008396 33 1 0 0.825656 12.483181 3.454276 34 1 0 0.860965 7.951816 5.348072 35 1 0 -2.244084 8.951529 4.121468 36 1 0 -2.739458 7.102563 8.976079 37 1 0 -0.985706 6.857025 10.482775 38 1 0 0.698353 5.840163 11.965561 39 1 0 3.167670 4.944119 8.553201 40 1 0 1.457896 5.943512 7.062758 41 1 0 1.969164 8.714691 2.472971 42 1 0 0.530386 10.966637 -0.887200 43 1 0 -1.543318 11.551549 0.427775 44 1 0 -0.972220 11.058498 4.867393 45 1 0 -0.283429 10.075679 6.173359 46 1 0 -0.493035 6.482799 3.647097 47 1 0 -2.268696 6.487760 3.597700 48 1 0 -1.344314 7.409100 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625049 4.241269 4.794020 0.000000 5 N 5.410563 3.869602 5.494347 2.822009 0.000000 6 N 5.903546 5.169922 6.066663 3.049078 1.349048 7 N 7.600620 5.291539 5.338555 4.400513 2.190307 8 N 2.553942 5.228353 7.399419 2.732605 4.341728 9 N 9.345732 12.620654 13.038708 8.928112 10.060427 10 C 7.186173 5.817398 5.932505 3.982863 2.080086 11 C 6.561684 3.987727 5.025054 3.737039 1.345318 12 C 4.052633 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650128 2.943414 5.023781 16 C 1.736077 4.198236 7.173792 2.924519 4.245056 17 C 1.715362 6.297670 9.523103 4.945675 5.866507 18 C 2.542094 6.307700 8.759630 4.032416 5.282365 19 C 8.185283 11.505859 12.148087 7.894877 9.063107 20 C 3.980493 7.581795 9.431816 4.690863 5.974299 21 C 4.701271 8.664655 10.770031 6.003695 6.946050 22 C 6.075833 9.885878 11.548673 6.882483 7.847689 23 C 6.760519 10.151415 11.123767 6.684768 7.900939 24 C 6.290487 9.250081 9.833351 5.536744 7.061125 25 C 4.973160 7.935794 8.917135 4.407161 6.050351 26 C 5.253352 2.376715 3.627328 2.356213 2.963615 27 C 6.423284 3.627202 2.350919 2.645231 3.575226 28 C 7.601750 4.083195 1.345368 4.031753 4.576948 29 C 7.845741 3.620655 2.355084 4.944345 5.053965 30 C 6.922782 2.347202 3.613452 4.795263 4.638901 31 C 5.590270 1.356292 4.072519 3.683150 3.632084 32 H 7.976566 6.891722 6.553137 4.702673 3.121997 33 H 6.739763 3.371375 4.819672 4.225083 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216566 35 H 2.857147 2.263696 6.242583 3.360547 4.109057 36 H 2.451842 7.209388 10.602737 6.007185 6.785046 37 H 4.427605 8.672833 11.300103 6.506798 7.189673 38 H 6.778052 10.747007 12.589004 7.901571 8.687702 39 H 7.115991 9.694356 9.672114 5.731774 7.401180 40 H 4.910691 7.321561 7.925027 3.572315 5.577164 41 H 6.562662 4.515304 2.593638 2.245982 3.690961 42 H 8.884604 4.509108 2.598153 5.988992 6.016790 43 H 7.363403 2.559503 4.513597 5.765325 5.376948 44 H 4.115174 2.312179 6.119310 3.364116 2.073144 45 H 3.468125 3.841203 6.736673 2.722468 2.044615 46 H 4.222891 4.648064 5.540252 2.598878 5.137938 47 H 3.519443 4.381917 6.627875 3.930629 5.937805 48 H 4.645579 3.478846 4.927511 3.332811 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410609 6.373312 0.000000 9 N 9.058871 11.125102 7.617774 0.000000 10 C 1.321488 1.358154 5.688565 9.811628 0.000000 11 C 2.203812 1.321254 5.611507 11.217210 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270821 4.339000 2.937752 9.936379 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687487 15 C 5.701951 6.829586 3.157889 10.329813 6.703238 16 C 4.697460 6.389784 1.303871 8.880535 5.954996 17 C 5.975126 7.989155 2.304894 7.760507 7.295617 18 C 5.184253 7.302420 1.376093 6.856754 6.486247 19 C 8.127943 10.255556 6.472095 1.163149 8.968447 20 C 5.548369 7.778860 2.454813 5.389980 6.765608 21 C 6.433615 8.692757 3.724317 4.831485 7.614248 22 C 7.146324 9.399243 4.867691 3.508779 8.213939 23 C 7.079868 9.276792 5.075495 2.592391 8.043665 24 C 6.282617 8.422699 4.238720 3.510132 7.240152 25 C 5.466472 7.634784 2.858025 4.833092 6.560788 26 C 3.970487 4.236546 4.396729 11.259696 4.553502 27 C 4.302752 4.256873 5.161149 11.412796 4.605531 28 C 5.370655 4.787577 6.516199 12.722893 5.422562 29 C 6.071542 5.271240 7.188679 13.818816 6.119126 30 C 5.841245 5.250471 6.664541 13.701313 6.079311 31 C 4.860604 4.753985 5.332190 12.487252 5.347602 32 H 2.100277 2.150284 6.310773 9.501698 1.081547 33 H 3.231305 2.149673 6.098000 12.163892 3.146042 34 H 3.220329 4.959835 1.883493 8.088090 4.327502 35 H 5.083678 6.091982 3.317924 10.926097 6.120786 36 H 6.837846 8.880972 3.348658 7.721342 8.147729 37 H 6.795215 9.018885 4.065624 5.637397 8.007493 38 H 7.966380 10.206098 5.828416 3.488495 9.005232 39 H 6.557269 8.569852 4.881159 3.491465 7.384910 40 H 5.086904 7.130961 2.510434 5.649563 6.148236 41 H 4.084776 4.315097 4.907271 10.598837 4.391773 42 H 7.009743 5.978394 8.265159 14.817330 6.928584 43 H 6.645935 5.945748 7.426261 14.618492 6.865306 44 H 3.260384 3.971237 4.055452 10.893035 4.124816 45 H 2.520153 4.199225 2.741640 9.135518 3.756950 46 H 5.585003 6.840559 2.961155 9.583730 6.565424 47 H 6.613383 7.834641 3.474056 10.542416 7.680084 48 H 6.031495 6.810635 4.159030 11.274098 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158659 4.731517 4.782192 3.914760 4.692836 18 C 6.609497 4.329699 4.227930 3.662466 4.346792 19 C 10.259294 8.881901 8.854027 8.890795 9.230507 20 C 7.305617 5.296643 5.227193 4.916819 5.465517 21 C 8.280688 6.320735 6.463676 6.130273 6.765419 22 C 9.149056 7.396789 7.524681 7.324620 7.873634 23 C 9.148662 7.595586 7.557666 7.515909 7.905027 24 C 8.275222 6.769630 6.534987 6.570471 6.833015 25 C 7.311223 5.579243 5.285940 5.210500 5.525372 26 C 3.187480 2.502562 1.520227 2.534743 3.002293 27 C 3.547435 3.557403 2.528983 3.631940 3.689078 28 C 4.179710 4.690365 3.804121 4.784723 4.699754 29 C 4.498687 5.047432 4.346545 5.135823 5.140763 30 C 4.214228 4.366170 3.844328 4.425914 4.669253 31 C 3.565270 3.092214 2.557169 3.118704 3.627273 32 H 3.130227 4.451599 5.157929 6.591202 7.548025 33 H 1.080685 2.849641 3.519118 4.804055 5.818808 34 H 4.338176 2.656878 1.921419 2.480038 3.058315 35 H 4.872054 2.747354 2.170375 1.093202 2.158649 36 H 8.077962 5.685124 5.841082 4.953382 5.698566 37 H 8.522950 6.465628 6.754551 6.299400 7.053924 38 H 9.981534 8.251857 8.484850 8.258926 8.859733 39 H 8.529352 7.239230 6.882664 7.046281 7.166829 40 H 6.775786 5.112813 4.579412 4.582287 4.737609 41 H 3.843121 3.799800 2.721869 3.875349 3.838893 42 H 5.323032 6.092463 5.430839 6.189787 6.112513 43 H 4.883203 5.049011 4.694394 5.099570 5.382867 44 H 2.734010 1.090655 2.193162 2.815842 4.229580 45 H 3.311111 1.091195 2.181942 2.750386 4.185517 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707900 27 C 4.869645 7.216407 6.519828 10.428447 7.313931 28 C 6.130062 8.517350 7.879107 11.761411 8.698704 29 C 6.577018 8.976597 8.525818 12.817241 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513045 6.827972 6.574228 11.410093 7.713690 32 H 6.742774 7.899956 7.000920 8.754319 7.067377 33 H 5.678769 7.567952 7.152583 11.175928 7.999187 34 H 2.422469 4.141951 3.118420 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174812 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048182 9.605933 13.832880 10.571232 43 H 6.508797 8.762135 8.637902 13.545657 9.826044 44 H 3.364412 5.084684 4.956142 9.801100 6.064951 45 H 2.554750 3.868037 3.482118 8.045066 4.412432 46 H 2.756353 4.800020 4.171416 8.521421 5.053217 47 H 2.703748 4.533895 4.422268 9.434103 5.598108 48 H 3.435149 5.727508 5.398277 10.192259 6.504679 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953857 7.854221 6.653585 27 C 8.631972 9.526704 9.276597 8.065685 6.996277 28 C 10.018288 10.911252 10.636134 9.404688 8.362115 29 C 10.782684 11.776751 11.628585 10.451171 9.325311 30 C 10.267723 11.364905 11.380584 10.295870 9.077234 31 C 8.911594 10.035212 10.113272 9.079622 7.826264 32 H 7.823543 8.251830 7.974913 7.226885 6.743062 33 H 9.005262 9.959600 10.014565 9.120670 8.074647 34 H 5.036441 5.925840 5.772511 4.664961 3.476273 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939951 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180962 8.959408 8.577509 7.315490 6.349723 42 H 11.861391 12.843082 12.665589 11.468472 10.366051 43 H 11.001886 12.151930 12.250623 11.211184 9.959046 44 H 7.010648 8.165501 8.485960 7.726751 6.498277 45 H 5.331503 6.429976 6.739192 6.040889 4.859234 46 H 6.417609 7.396502 7.258855 6.092127 4.864811 47 H 6.812388 7.961402 8.093389 7.110763 5.799140 48 H 7.819729 8.912246 8.891415 7.766879 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522119 5.430785 6.214721 7.003728 7.075311 33 H 3.018906 3.481515 3.849921 3.845897 3.420922 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197053 37 H 8.273266 9.076837 10.449945 11.100031 10.460157 38 H 9.978319 10.545628 11.931048 12.767693 12.311537 39 H 8.080983 8.106283 9.389784 10.528983 10.516375 40 H 5.844073 6.074342 7.418288 8.428340 8.269185 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734426 3.970798 4.900140 4.951895 4.023859 45 H 3.453018 4.466090 5.684565 6.107404 5.411574 46 H 3.330378 3.686406 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005105 5.436762 48 H 2.665497 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384324 0.000000 33 H 2.973358 4.161867 0.000000 34 H 4.429092 4.954902 4.911311 0.000000 35 H 2.820580 7.100366 4.726628 3.485012 0.000000 36 H 7.826838 8.702805 8.494197 5.181381 5.218363 37 H 9.080477 8.285111 9.183379 5.565424 6.814447 38 H 10.967228 8.999717 10.797586 6.948143 8.936908 39 H 9.378613 7.280285 9.397953 4.963868 8.061431 40 H 7.076253 6.398999 7.495875 2.707353 5.603928 41 H 3.371094 5.068180 4.058582 3.174317 4.530463 42 H 3.392060 7.764039 4.608200 6.933761 6.070017 43 H 2.137565 7.881439 3.954704 6.553470 4.571055 44 H 2.792001 5.162236 2.694249 3.639106 2.571646 45 H 4.094195 4.606678 3.797308 2.549810 3.052563 46 H 4.261729 7.299513 6.146602 2.623860 3.063630 47 H 4.435728 8.523274 6.748382 3.873246 2.518947 48 H 3.082648 7.767280 5.619038 3.724050 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189047 8.737227 9.999356 7.254159 5.385812 42 H 11.086353 12.184572 13.838440 11.504224 9.449545 43 H 9.710701 11.110918 13.067728 11.483644 9.191320 44 H 5.971085 7.013207 8.966929 8.252848 6.073564 45 H 4.767256 5.424388 7.242450 6.626208 4.571438 46 H 5.816234 6.863619 8.427884 6.311747 3.970353 47 H 5.433835 7.013322 8.901902 7.516242 5.117648 48 H 6.732679 8.112856 9.909473 8.021033 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503272 0.000000 45 H 4.540852 7.162933 6.064425 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759808 4.397127 47 H 4.917693 6.928891 6.018019 4.917786 4.842362 48 H 3.562237 5.191763 4.590866 4.422784 4.743361 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371871232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827961849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1344 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000003211 -0.000002079 2 9 -0.000000459 -0.000001572 -0.000000932 3 9 0.000002331 0.000003054 0.000001430 4 8 0.000000647 0.000000940 0.000000329 5 7 -0.000002375 0.000001347 0.000001319 6 7 -0.000002029 0.000000678 0.000001070 7 7 -0.000003148 0.000002560 0.000002444 8 7 0.000000406 -0.000001137 -0.000000699 9 7 -0.000000063 0.000001724 0.000001092 10 6 -0.000003031 0.000002735 0.000002452 11 6 -0.000002037 0.000000715 0.000000988 12 6 -0.000001640 -0.000000400 0.000000298 13 6 0.000000405 -0.000000048 -0.000000157 14 6 0.000000814 -0.000001405 -0.000000979 15 6 0.000002503 -0.000001016 -0.000001291 16 6 0.000000342 -0.000001588 -0.000001225 17 6 -0.000000495 -0.000002890 -0.000001755 18 6 0.000000025 -0.000001444 -0.000001027 19 6 0.000000096 0.000001038 0.000000857 20 6 -0.000000031 -0.000000923 -0.000000496 21 6 -0.000000833 -0.000001314 -0.000000804 22 6 -0.000000840 -0.000000704 -0.000000282 23 6 -0.000000128 0.000000507 0.000000284 24 6 0.000000742 0.000000957 0.000000356 25 6 0.000000664 0.000000249 0.000000026 26 6 0.000000600 0.000000465 0.000000100 27 6 0.000001353 0.000001523 0.000000617 28 6 0.000001622 0.000001896 0.000000936 29 6 0.000001283 0.000001215 0.000000457 30 6 0.000000586 0.000000011 -0.000000127 31 6 0.000000243 -0.000000314 -0.000000270 32 1 -0.000003186 0.000003165 0.000002843 33 1 -0.000002324 0.000000805 0.000001170 34 1 0.000000507 0.000000474 0.000000282 35 1 0.000000383 -0.000001980 -0.000001435 36 1 -0.000000787 -0.000003527 -0.000002107 37 1 -0.000001470 -0.000002235 -0.000001134 38 1 -0.000001431 -0.000001075 -0.000000343 39 1 0.000001366 0.000001817 0.000000894 40 1 0.000001345 0.000000648 0.000000078 41 1 0.000001569 0.000002109 0.000000986 42 1 0.000001557 0.000001546 0.000000644 43 1 0.000000269 -0.000000579 -0.000000459 44 1 -0.000001909 -0.000001044 -0.000000252 45 1 -0.000001804 -0.000000689 0.000000051 46 1 0.000002855 -0.000000334 -0.000000932 47 1 0.000002888 -0.000001914 -0.000001973 48 1 0.000002789 -0.000000838 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000074 Search for a local minimum. Step number 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= -4.64D-11 DEPred=-2.43D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.42519190D-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= 2.61735306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -3.13832 D30 0.93287 0.00000 0.00000 0.00001 0.00001 0.93288 D31 3.05601 0.00000 0.00000 0.00001 0.00001 3.05602 D32 -1.11410 0.00000 0.00000 0.00001 0.00001 -1.11409 D33 3.05554 0.00000 0.00000 0.00001 0.00001 3.05555 D34 -1.10450 -0.00000 0.00000 0.00001 0.00001 -1.10449 D35 1.00857 0.00000 0.00000 0.00001 0.00001 1.00858 D36 -1.12919 0.00000 0.00000 0.00001 0.00001 -1.12917 D37 0.99395 0.00000 0.00000 0.00001 0.00001 0.99396 D38 3.10703 0.00000 0.00000 0.00001 0.00001 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08311 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 0.00000 0.00000 0.00000 0.00000 -1.06235 D48 -0.03652 0.00000 0.00000 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D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000024 0.000004 NO Predicted change in Energy=-2.645495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701043 2 9 0 -2.023375 10.794023 2.825018 3 9 0 2.453634 9.489755 0.045726 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085629 11.151011 5.101069 6 7 0 2.099166 10.864261 5.943949 7 7 0 2.720095 12.465444 4.470015 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815255 4.274194 11.918046 10 6 0 3.051923 11.679446 5.526745 11 6 0 1.474347 12.097756 4.227884 12 6 0 -0.145476 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199562 14 6 0 -1.387690 8.318527 4.368461 15 6 0 -1.373734 7.096055 3.443592 16 6 0 -1.518340 7.871263 5.796140 17 6 0 -2.201462 7.295585 8.058544 18 6 0 -0.887476 7.036879 7.762693 19 6 0 3.017578 4.745691 11.214968 20 6 0 0.113072 6.454862 8.663756 21 6 0 -0.089185 6.422538 10.051708 22 6 0 0.858098 5.860028 10.892434 23 6 0 2.036345 5.324089 10.351618 24 6 0 2.254301 5.358984 8.967168 25 6 0 1.297605 5.920740 8.135308 26 6 0 0.057077 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608166 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902507 10.449401 2.143536 32 1 0 4.019781 11.711760 6.008358 33 1 0 0.825613 12.483194 3.454280 34 1 0 0.860968 7.951811 5.348074 35 1 0 -2.244079 8.951521 4.121465 36 1 0 -2.739455 7.102568 8.976082 37 1 0 -0.985678 6.857084 10.482781 38 1 0 0.698377 5.840213 11.965568 39 1 0 3.167634 4.944045 8.553196 40 1 0 1.457863 5.943447 7.062754 41 1 0 1.969175 8.714701 2.472977 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551547 0.427779 44 1 0 -0.972226 11.058486 4.867404 45 1 0 -0.283416 10.075673 6.173365 46 1 0 -0.493025 6.482793 3.647103 47 1 0 -2.268686 6.487753 3.597698 48 1 0 -1.344298 7.409092 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625048 4.241269 4.794022 0.000000 5 N 5.410558 3.869593 5.494333 2.822015 0.000000 6 N 5.903556 5.169913 6.066625 3.049073 1.349048 7 N 7.600615 5.291519 5.338544 4.400535 2.190307 8 N 2.553942 5.228352 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038714 8.928113 10.060450 10 C 7.186179 5.817383 5.932475 3.982875 2.080086 11 C 6.561671 3.987707 5.025049 3.737055 1.345318 12 C 4.052624 3.007533 5.792421 2.422961 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650136 2.943412 5.023780 16 C 1.736077 4.198232 7.173796 2.924520 4.245059 17 C 1.715362 6.297664 9.523106 4.945674 5.866509 18 C 2.542094 6.307696 8.759634 4.032416 5.282373 19 C 8.185281 11.505859 12.148092 7.894879 9.063130 20 C 3.980492 7.581793 9.431821 4.690864 5.974313 21 C 4.701271 8.664642 10.770024 6.003684 6.946040 22 C 6.075833 9.885868 11.548667 6.882474 7.847686 23 C 6.760517 10.151415 11.123772 6.684769 7.900959 24 C 6.290485 9.250090 9.833368 5.536757 7.061168 25 C 4.973157 7.935803 8.917152 4.407177 6.050395 26 C 5.253350 2.376715 3.627328 2.356214 2.963605 27 C 6.423285 3.627202 2.350919 2.645233 3.575214 28 C 7.601751 4.083195 1.345368 4.031754 4.576933 29 C 7.845739 3.620655 2.355084 4.944346 5.053949 30 C 6.922778 2.347202 3.613452 4.795263 4.638886 31 C 5.590265 1.356291 4.072519 3.683151 3.632071 32 H 7.976579 6.891707 6.553098 4.702685 3.121996 33 H 6.739741 3.371350 4.819686 4.225101 2.134065 34 H 4.087421 4.771102 5.746020 0.978028 3.216576 35 H 2.857147 2.263692 6.242584 3.360546 4.109055 36 H 2.451843 7.209383 10.602740 6.007184 6.785049 37 H 4.427606 8.672810 11.300085 6.506778 7.189642 38 H 6.778053 10.746991 12.588992 7.901557 8.687686 39 H 7.115988 9.694372 9.672142 5.731796 7.401241 40 H 4.910686 7.321579 7.925057 3.572348 5.577230 41 H 6.562665 4.515304 2.593638 2.245984 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376933 44 H 4.115152 2.312184 6.119314 3.364115 2.073144 45 H 3.468124 3.841212 6.736668 2.722463 2.044616 46 H 4.222895 4.648065 5.540265 2.598877 5.137940 47 H 3.519453 4.381914 6.627882 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373335 0.000000 9 N 9.058906 11.125157 7.617773 0.000000 10 C 1.321489 1.358154 5.688592 9.811685 0.000000 11 C 2.203812 1.321254 5.611519 11.217244 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270814 4.339005 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701946 6.829592 3.157885 10.329805 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955010 17 C 5.975145 7.989162 2.304894 7.760505 7.295636 18 C 5.184275 7.302439 1.376093 6.856753 6.486274 19 C 8.127978 10.255608 6.472093 1.163149 8.968502 20 C 5.548398 7.778890 2.454813 5.389979 6.765646 21 C 6.433620 8.692760 3.724313 4.831485 7.614259 22 C 7.146335 9.399257 4.867688 3.508779 8.213958 23 C 7.079902 9.276839 5.075493 2.592392 8.043716 24 C 6.282674 8.422774 4.238721 3.510132 7.240232 25 C 5.466530 7.634855 2.858027 4.833092 6.560863 26 C 3.970466 4.236539 4.396731 11.259698 4.553487 27 C 4.302721 4.256869 5.161153 11.412800 4.605511 28 C 5.370620 4.787562 6.516203 12.722897 5.422533 29 C 6.071509 5.271214 7.188681 13.818819 6.119093 30 C 5.841220 5.250444 6.664542 13.701315 6.079282 31 C 4.860584 4.753964 5.332191 12.487253 5.347581 32 H 2.100277 2.150284 6.310806 9.501770 1.081547 33 H 3.231305 2.149673 6.098005 12.163921 3.146041 34 H 3.220336 4.959862 1.883495 8.088091 4.327525 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837867 8.880978 3.348658 7.721339 8.147748 37 H 6.795199 9.018859 4.065617 5.637398 8.007477 38 H 7.966378 10.206094 5.828412 3.488495 9.005236 39 H 6.557344 8.569954 4.881161 3.491465 7.385014 40 H 5.086984 7.131057 2.510439 5.649563 6.148336 41 H 4.084746 4.315103 4.907276 10.598841 4.391760 42 H 7.009709 5.978365 8.265161 14.817334 6.928548 43 H 6.645913 5.945716 7.426262 14.618494 6.865276 44 H 3.260386 3.971232 4.055444 10.893032 4.124815 45 H 2.520158 4.199225 2.741642 9.135514 3.756952 46 H 5.584999 6.840574 2.961149 9.583719 6.565433 47 H 6.613384 7.834645 3.474054 10.542408 7.680090 48 H 6.031483 6.810634 4.159027 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505942 1.501793 2.481197 17 C 7.158657 4.731510 4.782191 3.914761 4.692839 18 C 6.609505 4.329695 4.227929 3.662465 4.346790 19 C 10.259326 8.881903 8.854028 8.890793 9.230500 20 C 7.305634 5.296642 5.227193 4.916818 5.465514 21 C 8.280680 6.320714 6.463664 6.130268 6.765419 22 C 9.149057 7.396773 7.524672 7.324616 7.873632 23 C 9.148690 7.595587 7.557667 7.515906 7.905020 24 C 8.275276 6.769648 6.534998 6.570472 6.833004 25 C 7.311274 5.579263 5.285953 5.210502 5.525362 26 C 3.187472 2.502561 1.520227 2.534745 3.002296 27 C 3.547431 3.557400 2.528983 3.631943 3.689083 28 C 4.179700 4.690363 3.804121 4.784726 4.699760 29 C 4.498668 5.047430 4.346545 5.135825 5.140768 30 C 4.214206 4.366170 3.844328 4.425914 4.669256 31 C 3.565251 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157930 6.591209 7.548030 33 H 1.080685 2.849639 3.519121 4.804049 5.818806 34 H 4.338193 2.656877 1.921419 2.480037 3.058311 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077959 5.685117 5.841080 4.953383 5.698569 37 H 8.522916 6.465591 6.754529 6.299392 7.053926 38 H 9.981520 8.251832 8.484836 8.258920 8.859733 39 H 8.529428 7.239261 6.882683 7.046284 7.166814 40 H 6.775860 5.112851 4.579439 4.582291 4.737592 41 H 3.843126 3.799798 2.721869 3.875352 3.838899 42 H 5.323013 6.092462 5.430840 6.189789 6.112519 43 H 4.883178 5.049012 4.694394 5.099569 5.382870 44 H 2.734005 1.090655 2.193161 2.815835 4.229575 45 H 3.311110 1.091196 2.181943 2.750393 4.185520 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869648 7.216409 6.519830 10.428450 7.313934 28 C 6.130065 8.517351 7.879109 11.761415 8.698707 29 C 6.577019 8.976597 8.525819 12.817244 9.498398 30 C 5.864121 8.199844 7.934000 12.646731 9.046243 31 C 4.513043 6.827969 6.574227 11.410094 7.713690 32 H 6.742792 7.899983 7.000955 8.754389 7.067424 33 H 5.678762 7.567940 7.152583 11.175954 7.999196 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026231 2.680695 4.594368 2.152491 41 H 4.890558 7.113836 6.241525 9.657877 6.846731 42 H 7.644976 10.048181 9.605934 13.832884 10.571234 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084665 4.956128 9.801096 6.064942 45 H 2.554752 3.868034 3.482114 8.045062 4.412428 46 H 2.756352 4.800021 4.171413 8.521410 5.053211 47 H 2.703750 4.533901 4.422269 9.434096 5.598107 48 H 3.435149 5.727510 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854234 6.653599 27 C 8.631963 9.526697 9.276600 8.065700 6.996294 28 C 10.018279 10.911245 10.636137 9.404703 8.362131 29 C 10.782674 11.776743 11.628587 10.451185 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823564 8.251861 7.974978 7.226980 6.743150 33 H 9.005246 9.959594 10.014586 9.120715 8.074689 34 H 5.036431 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278575 5.289401 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577514 7.315507 6.349741 42 H 11.861381 12.843074 12.665592 11.468486 10.366066 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010620 8.165478 8.485954 7.726763 6.498289 45 H 5.331479 6.429955 6.739187 6.040901 4.859250 46 H 6.417607 7.396498 7.258845 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110748 5.799124 48 H 7.819727 8.912242 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430761 6.214686 7.003690 7.075279 33 H 3.018905 3.481526 3.849927 3.845892 3.420905 34 H 3.193004 3.611719 4.998524 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197051 37 H 8.273245 9.076818 10.449926 11.100010 10.460135 38 H 9.978304 10.545615 11.931034 12.767678 12.311521 39 H 8.081004 8.106308 9.389809 10.529006 10.516396 40 H 5.844098 6.074371 7.418316 8.428366 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330385 3.686417 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973342 4.161866 0.000000 34 H 4.429093 4.954926 4.911327 0.000000 35 H 2.820579 7.100368 4.726612 3.485011 0.000000 36 H 7.826835 8.702833 8.494183 5.181380 5.218365 37 H 9.080455 8.285105 9.183339 5.565406 6.814439 38 H 10.967213 8.999730 10.797565 6.948130 8.936903 39 H 9.378632 7.280407 9.398020 4.963887 8.061435 40 H 7.076275 6.399110 7.495940 2.707386 5.603933 41 H 3.371094 5.068162 4.058600 3.174319 4.530464 42 H 3.392060 7.763996 4.608195 6.933763 6.070016 43 H 2.137565 7.881406 3.954680 6.553470 4.571053 44 H 2.792006 5.162235 2.694241 3.639103 2.571641 45 H 4.094199 4.606681 3.797305 2.549805 3.052574 46 H 4.261734 7.299523 6.146609 2.623855 3.063630 47 H 4.435728 8.523283 6.748375 3.873244 2.518946 48 H 3.082651 7.767274 5.619035 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189050 8.737210 9.999344 7.254186 5.385846 42 H 11.086353 12.184551 13.838425 11.504248 9.449571 43 H 9.710698 11.110896 13.067712 11.483664 9.191341 44 H 5.971066 7.013161 8.966896 8.252872 6.073592 45 H 4.767253 5.424348 7.242421 6.626232 4.571472 46 H 5.816235 6.863620 8.427883 6.311728 3.970331 47 H 5.433842 7.013336 8.901911 7.516221 5.117622 48 H 6.732683 8.112856 9.909471 8.021019 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759804 4.397126 47 H 4.917698 6.928895 6.018019 4.917780 4.842368 48 H 3.562238 5.191768 4.590870 4.422783 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371458100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827548249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1275 218. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003244 -0.000002060 2 9 -0.000000485 -0.000001467 -0.000000850 3 9 0.000002310 0.000003053 0.000001485 4 8 0.000000732 0.000000737 0.000000434 5 7 -0.000001956 0.000000058 0.000000663 6 7 -0.000002665 0.000002238 0.000002115 7 7 -0.000002665 0.000001975 0.000002184 8 7 0.000000490 -0.000000831 -0.000000836 9 7 0.000000012 0.000001657 0.000001155 10 6 -0.000002590 0.000002205 0.000001942 11 6 -0.000002766 0.000001969 0.000001910 12 6 -0.000001357 -0.000000347 -0.000000066 13 6 -0.000000077 -0.000000175 -0.000000060 14 6 0.000000830 -0.000001176 -0.000001131 15 6 0.000002396 -0.000001132 -0.000001330 16 6 0.000000401 -0.000001829 -0.000001271 17 6 -0.000000406 -0.000002725 -0.000001749 18 6 -0.000000111 -0.000001732 -0.000001020 19 6 -0.000000136 0.000001219 0.000000676 20 6 -0.000000052 -0.000000866 -0.000000636 21 6 -0.000000842 -0.000001418 -0.000000624 22 6 -0.000000835 -0.000000711 -0.000000246 23 6 0.000000048 0.000000397 0.000000326 24 6 0.000000765 0.000000924 0.000000511 25 6 0.000000795 0.000000308 -0.000000024 26 6 0.000000566 0.000000215 0.000000071 27 6 0.000001263 0.000001495 0.000000737 28 6 0.000001654 0.000001943 0.000000793 29 6 0.000001286 0.000001180 0.000000509 30 6 0.000000567 0.000000040 -0.000000128 31 6 0.000000238 -0.000000441 -0.000000360 32 1 -0.000003161 0.000003118 0.000002858 33 1 -0.000002369 0.000000933 0.000001113 34 1 0.000000635 0.000000506 0.000000102 35 1 0.000000434 -0.000002017 -0.000001406 36 1 -0.000000814 -0.000003447 -0.000002129 37 1 -0.000001464 -0.000002278 -0.000001138 38 1 -0.000001442 -0.000001093 -0.000000384 39 1 0.000001354 0.000001857 0.000000887 40 1 0.000001350 0.000000643 0.000000118 41 1 0.000001608 0.000002081 0.000001023 42 1 0.000001566 0.000001549 0.000000649 43 1 0.000000272 -0.000000575 -0.000000434 44 1 -0.000001888 -0.000001011 -0.000000191 45 1 -0.000001788 -0.000000719 -0.000000079 46 1 0.000002900 -0.000000353 -0.000000924 47 1 0.000002913 -0.000001898 -0.000001968 48 1 0.000002788 -0.000000814 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003447 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000077 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= 5.91D-12 DEPred=-2.65D-11 R=-2.23D-01 Trust test=-2.23D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.45018054D-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= 2.61735308D-03 Quartic linear search produced a step of -0.59555. Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 -0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 -0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 -0.00000 0.00000 2.65342 R6 1.84820 -0.00000 -0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 -0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 -0.00000 0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 -0.00000 0.00000 2.49681 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 0.00000 2.93722 R19 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 -0.00000 0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 -0.00000 0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 -0.00000 0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 -0.00000 0.00000 2.06418 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 0.00000 2.77201 R32 2.70088 -0.00000 -0.00000 0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 -0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 0.00000 2.65078 R35 2.61888 0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 -0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 -0.00000 0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 -0.00000 0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 -0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R50 2.61996 -0.00000 -0.00000 0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 -0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 -0.00000 0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 0.00000 1.85258 A3 1.91562 -0.00000 -0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 -0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 -0.00000 0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 -0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 -0.00000 0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 0.00000 2.14381 A14 2.21171 -0.00000 -0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 -0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 0.00000 1.90453 A17 1.86471 -0.00000 -0.00000 0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 -0.00000 0.00000 -0.00000 1.91801 A20 1.89830 0.00000 -0.00000 0.00000 -0.00000 1.89830 A21 1.91752 0.00000 -0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 -0.00000 0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 0.00000 1.90180 A26 1.93005 -0.00000 -0.00000 0.00000 -0.00000 1.93005 A27 1.93911 0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 0.00000 1.91434 A29 1.88999 0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 -0.00000 0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 -0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 0.00000 -0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 -0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 -0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 -0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92654 A43 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 -0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A50 2.07791 -0.00000 -0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 -0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 -0.00000 0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 -0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 0.00000 2.09212 A62 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 -0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 -0.00000 0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 -0.00000 0.00000 2.04598 A69 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 0.00000 2.10218 A72 2.07123 -0.00000 -0.00000 0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 -0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 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0.00000 -0.00001 3.06006 D10 -0.01089 0.00000 0.00001 -0.00000 0.00001 -0.01088 D11 3.13779 0.00000 0.00000 -0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00001 -0.00000 0.00001 -3.05233 D13 0.09635 -0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 -0.00001 -0.00000 -0.00001 -1.56358 D15 2.57988 -0.00000 -0.00001 -0.00000 -0.00001 2.57987 D16 0.53034 -0.00000 -0.00001 -0.00000 -0.00001 0.53033 D17 1.46813 0.00000 -0.00001 -0.00000 -0.00001 1.46812 D18 -0.67161 0.00000 -0.00001 -0.00000 -0.00001 -0.67162 D19 -2.72115 0.00000 -0.00001 -0.00000 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00001 -0.00000 0.00000 -0.00464 D21 3.12921 0.00000 0.00000 -0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13528 0.00000 0.00000 -0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 -0.00000 0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 -0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 -0.00000 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0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 0.00000 -0.00000 0.00000 -0.00000 -3.10280 D102 0.03132 0.00000 -0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 -0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 -0.00000 0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 -0.00000 0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 -0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 -0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 -0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.781947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701042 2 9 0 -2.023377 10.794028 2.825016 3 9 0 2.453625 9.489746 0.045720 4 8 0 1.048726 8.394753 4.496550 5 7 0 1.085632 11.151004 5.101076 6 7 0 2.099156 10.864253 5.943972 7 7 0 2.720121 12.465414 4.470030 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815265 4.274212 11.918045 10 6 0 3.051928 11.679421 5.526770 11 6 0 1.474370 12.097741 4.227890 12 6 0 -0.145479 10.401978 5.141272 13 6 0 -0.085829 9.166866 4.199559 14 6 0 -1.387694 8.318530 4.368460 15 6 0 -1.373742 7.096059 3.443589 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201463 7.295585 8.058543 18 6 0 -0.887476 7.036881 7.762691 19 6 0 3.017586 4.745706 11.214967 20 6 0 0.113074 6.454867 8.663754 21 6 0 -0.089193 6.422520 10.051704 22 6 0 0.858091 5.860014 10.892430 23 6 0 2.036352 5.324100 10.351617 24 6 0 2.254317 5.359017 8.967169 25 6 0 1.297619 5.920770 8.135309 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197636 9.329743 2.026555 28 6 0 1.341931 9.809629 0.732616 29 6 0 0.382597 10.608162 0.125778 30 6 0 -0.760674 10.930800 0.851130 31 6 0 -0.902511 10.449403 2.143533 32 1 0 4.019780 11.711729 6.008394 33 1 0 0.825649 12.483180 3.454276 34 1 0 0.860965 7.951815 5.348072 35 1 0 -2.244083 8.951525 4.121467 36 1 0 -2.739456 7.102567 8.976081 37 1 0 -0.985696 6.857045 10.482777 38 1 0 0.698363 5.840182 11.965563 39 1 0 3.167659 4.944097 8.553199 40 1 0 1.457885 5.943492 7.062756 41 1 0 1.969168 8.714696 2.472972 42 1 0 0.530388 10.966642 -0.887198 43 1 0 -1.543319 11.551548 0.427776 44 1 0 -0.972221 11.058495 4.867394 45 1 0 -0.283429 10.075676 6.173360 46 1 0 -0.493032 6.482797 3.647096 47 1 0 -2.268693 6.487757 3.597699 48 1 0 -1.344311 7.409097 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410558 3.869602 5.494343 2.822009 0.000000 6 N 5.903544 5.169922 6.066654 3.049075 1.349048 7 N 7.600615 5.291538 5.338552 4.400516 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341729 9 N 9.345731 12.620654 13.038710 8.928112 10.060429 10 C 7.186170 5.817398 5.932500 3.982865 2.080086 11 C 6.561678 3.987725 5.025049 3.737040 1.345318 12 C 4.052628 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744853 3.805211 5.650132 2.943414 5.023780 16 C 1.736077 4.198235 7.173794 2.924519 4.245055 17 C 1.715362 6.297668 9.523104 4.945674 5.866504 18 C 2.542094 6.307699 8.759632 4.032416 5.282363 19 C 8.185282 11.505858 12.148088 7.894877 9.063110 20 C 3.980492 7.581794 9.431818 4.690863 5.974299 21 C 4.701270 8.664650 10.770029 6.003691 6.946042 22 C 6.075833 9.885875 11.548671 6.882480 7.847683 23 C 6.760518 10.151415 11.123769 6.684768 7.900941 24 C 6.290486 9.250084 9.833357 5.536748 7.061134 25 C 4.973159 7.935797 8.917141 4.407166 6.050361 26 C 5.253351 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645232 3.575222 28 C 7.601751 4.083195 1.345368 4.031754 4.576944 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922780 2.347202 3.613452 4.795263 4.638899 31 C 5.590268 1.356292 4.072519 3.683150 3.632082 32 H 7.976564 6.891721 6.553132 4.702676 3.121997 33 H 6.739757 3.371372 4.819669 4.225083 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216566 35 H 2.857146 2.263694 6.242584 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007184 6.785042 37 H 4.427605 8.672826 11.300097 6.506791 7.189658 38 H 6.778052 10.747002 12.589000 7.901566 8.687692 39 H 7.115990 9.694361 9.672123 5.731781 7.401195 40 H 4.910689 7.321566 7.925037 3.572326 5.577181 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988992 6.016786 43 H 7.363401 2.559503 4.513597 5.765325 5.376946 44 H 4.115168 2.312180 6.119308 3.364116 2.073144 45 H 3.468120 3.841205 6.736672 2.722468 2.044615 46 H 4.222894 4.648063 5.540257 2.598878 5.137937 47 H 3.519447 4.381916 6.627879 3.930628 5.937804 48 H 4.645581 3.478845 4.927515 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410612 6.373315 0.000000 9 N 9.058875 11.125110 7.617773 0.000000 10 C 1.321489 1.358154 5.688569 9.811636 0.000000 11 C 2.203812 1.321254 5.611508 11.217213 2.085850 12 C 2.428252 3.594440 3.341835 9.957994 3.464662 13 C 3.270819 4.339001 2.937753 9.936379 4.233195 14 C 4.595766 5.837903 2.467769 10.021154 5.687488 15 C 5.701948 6.829588 3.157888 10.329812 6.703239 16 C 4.697460 6.389785 1.303871 8.880534 5.954997 17 C 5.975125 7.989152 2.304894 7.760506 7.295616 18 C 5.184253 7.302421 1.376093 6.856754 6.486249 19 C 8.127947 10.255563 6.472094 1.163149 8.968454 20 C 5.548371 7.778862 2.454813 5.389979 6.765612 21 C 6.433609 8.692750 3.724316 4.831485 7.614242 22 C 7.146319 9.399239 4.867690 3.508779 8.213935 23 C 7.079871 9.276798 5.075494 2.592391 8.043671 24 C 6.282628 8.422715 4.238720 3.510132 7.240168 25 C 5.466484 7.634799 2.858025 4.833092 6.560804 26 C 3.970483 4.236546 4.396730 11.259696 4.553500 27 C 4.302744 4.256872 5.161151 11.412797 4.605528 28 C 5.370647 4.787574 6.516201 12.722894 5.422557 29 C 6.071535 5.271236 7.188680 13.818817 6.119121 30 C 5.841241 5.250468 6.664542 13.701313 6.079308 31 C 4.860600 4.753982 5.332191 12.487252 5.347600 32 H 2.100277 2.150284 6.310778 9.501708 1.081547 33 H 3.231305 2.149673 6.097999 12.163895 3.146042 34 H 3.220327 4.959839 1.883494 8.088090 4.327505 35 H 5.083677 6.091981 3.317924 10.926096 6.120786 36 H 6.837845 8.880968 3.348658 7.721341 8.147727 37 H 6.795202 9.018869 4.065622 5.637397 8.007479 38 H 7.966371 10.206088 5.828414 3.488495 9.005223 39 H 6.557287 8.569876 4.881159 3.491465 7.384935 40 H 5.086924 7.130985 2.510435 5.649563 6.148261 41 H 4.084768 4.315097 4.907273 10.598838 4.391771 42 H 7.009736 5.978390 8.265160 14.817331 6.928579 43 H 6.645932 5.945745 7.426262 14.618492 6.865303 44 H 3.260385 3.971235 4.055452 10.893035 4.124815 45 H 2.520155 4.199225 2.741641 9.135518 3.756951 46 H 5.585000 6.840562 2.961154 9.583728 6.565426 47 H 6.613382 7.834642 3.474055 10.542413 7.680085 48 H 6.031492 6.810636 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410992 2.952646 2.505942 1.501793 2.481197 17 C 7.158656 4.731513 4.782191 3.914760 4.692838 18 C 6.609496 4.329697 4.227929 3.662465 4.346792 19 C 10.259297 8.881901 8.854027 8.890795 9.230506 20 C 7.305617 5.296642 5.227193 4.916818 5.465517 21 C 8.280681 6.320727 6.463672 6.130272 6.765420 22 C 9.149051 7.396783 7.524678 7.324619 7.873634 23 C 9.148665 7.595585 7.557666 7.515908 7.905025 24 C 8.275233 6.769635 6.534990 6.570471 6.833012 25 C 7.311234 5.579249 5.285943 5.210501 5.525370 26 C 3.187476 2.502561 1.520227 2.534744 3.002295 27 C 3.547431 3.557402 2.528983 3.631942 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498681 5.047431 4.346545 5.135825 5.140765 30 C 4.214224 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591203 7.548027 33 H 1.080685 2.849640 3.519116 4.804053 5.818806 34 H 4.338176 2.656877 1.921419 2.480038 3.058314 35 H 4.872051 2.747354 2.170375 1.093202 2.158649 36 H 8.077958 5.685119 5.841081 4.953382 5.698568 37 H 8.522935 6.465615 6.754543 6.299398 7.053926 38 H 9.981524 8.251848 8.484845 8.258924 8.859734 39 H 8.529370 7.239240 6.882670 7.046282 7.166825 40 H 6.775804 5.112825 4.579421 4.582288 4.737604 41 H 3.843118 3.799799 2.721869 3.875350 3.838896 42 H 5.323027 6.092463 5.430840 6.189788 6.112515 43 H 4.883199 5.049011 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193161 2.815841 4.229579 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717118 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827970 6.574228 11.410093 7.713690 32 H 6.742776 7.899956 7.000923 8.754328 7.067382 33 H 5.678766 7.567947 7.152581 11.175930 7.999186 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694020 36 H 3.491997 1.081003 2.215052 6.611425 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846728 42 H 7.644975 10.048182 9.605933 13.832881 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364410 5.084679 4.956139 9.801100 6.064950 45 H 2.554749 3.868033 3.482115 8.045066 4.412430 46 H 2.756353 4.800023 4.171417 8.521419 5.053217 47 H 2.703748 4.533898 4.422269 9.434101 5.598108 48 H 3.435149 5.727509 5.398278 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953857 7.854225 6.653589 27 C 8.631969 9.526702 9.276598 8.065690 6.996283 28 C 10.018285 10.911250 10.636135 9.404693 8.362120 29 C 10.782681 11.776749 11.628586 10.451175 9.325315 30 C 10.267719 11.364901 11.380584 10.295874 9.077238 31 C 8.911590 10.035208 10.113272 9.079625 7.826268 32 H 7.823538 8.251827 7.974921 7.226905 6.743081 33 H 9.005254 9.959594 10.014566 9.120679 8.074655 34 H 5.036438 5.925837 5.772511 4.664965 3.476277 35 H 6.797583 8.063924 8.384217 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959406 8.577511 7.315496 6.349729 42 H 11.861388 12.843079 12.665590 11.468476 10.366056 43 H 11.001882 12.151926 12.250623 11.211187 9.959049 44 H 7.010641 8.165495 8.485959 7.726756 6.498282 45 H 5.331495 6.429969 6.739191 6.040894 4.859239 46 H 6.417610 7.396503 7.258853 6.092124 4.864808 47 H 6.812390 7.961403 8.093387 7.110758 5.799135 48 H 7.819729 8.912246 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522117 5.430782 6.214716 7.003723 7.075307 33 H 3.018902 3.481512 3.849917 3.845892 3.420917 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273259 9.076830 10.449939 11.100024 10.460150 38 H 9.978314 10.545624 11.931043 12.767688 12.311531 39 H 8.080990 8.106291 9.389792 10.528990 10.516382 40 H 5.844081 6.074352 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734425 3.970797 4.900138 4.951894 4.023858 45 H 3.453018 4.466090 5.684564 6.107404 5.411574 46 H 3.330380 3.686409 4.788433 5.494092 5.260589 47 H 4.010217 4.749823 5.681562 6.005108 5.436763 48 H 2.665499 3.207392 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384322 0.000000 33 H 2.973354 4.161866 0.000000 34 H 4.429093 4.954906 4.911311 0.000000 35 H 2.820580 7.100366 4.726624 3.485011 0.000000 36 H 7.826837 8.702804 8.494191 5.181380 5.218363 37 H 9.080470 8.285097 9.183364 5.565418 6.814444 38 H 10.967223 8.999707 10.797575 6.948138 8.936906 39 H 9.378619 7.280315 9.397968 4.963874 8.061432 40 H 7.076260 6.399027 7.495890 2.707364 5.603929 41 H 3.371094 5.068178 4.058579 3.174318 4.530464 42 H 3.392060 7.764033 4.608196 6.933762 6.070017 43 H 2.137565 7.881436 3.954699 6.553470 4.571055 44 H 2.792001 5.162235 2.694246 3.639105 2.571645 45 H 4.094195 4.606679 3.797307 2.549809 3.052564 46 H 4.261730 7.299516 6.146600 2.623859 3.063630 47 H 4.435729 8.523276 6.748379 3.873246 2.518947 48 H 3.082649 7.767281 5.619036 3.724049 2.482657 36 37 38 39 40 36 H 0.000000 37 H 2.325099 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737222 9.999352 7.254168 5.385824 42 H 11.086353 12.184565 13.838435 11.504232 9.449554 43 H 9.710700 11.110911 13.067722 11.483650 9.191327 44 H 5.971080 7.013194 8.966920 8.252856 6.073574 45 H 4.767252 5.424374 7.242440 6.626217 4.571450 46 H 5.816237 6.863622 8.427886 6.311743 3.970347 47 H 5.433838 7.013327 8.901906 7.516235 5.117639 48 H 6.732681 8.112857 9.909474 8.021030 5.636723 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458522 5.948243 4.503272 0.000000 45 H 4.540851 7.162932 6.064425 1.773673 0.000000 46 H 3.524537 6.458489 6.095849 4.759807 4.397127 47 H 4.917696 6.928894 6.018020 4.917785 4.842362 48 H 3.562240 5.191766 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373344489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829434901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4101.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= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3334 924. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000003219 -0.000002056 2 9 -0.000000489 -0.000001506 -0.000000889 3 9 0.000002321 0.000003052 0.000001453 4 8 0.000000643 0.000000831 0.000000378 5 7 -0.000002078 0.000000446 0.000001294 6 7 -0.000002589 0.000001564 0.000001261 7 7 -0.000002463 0.000002351 0.000002460 8 7 0.000000408 -0.000000930 -0.000000862 9 7 -0.000000096 0.000001734 0.000001062 10 6 -0.000002835 0.000002529 0.000002142 11 6 -0.000002689 0.000001183 0.000001555 12 6 -0.000001400 -0.000000225 0.000000129 13 6 0.000000175 -0.000000075 -0.000000108 14 6 0.000000799 -0.000001321 -0.000001054 15 6 0.000002458 -0.000001054 -0.000001303 16 6 0.000000449 -0.000001717 -0.000001179 17 6 -0.000000551 -0.000002825 -0.000001748 18 6 -0.000000057 -0.000001535 -0.000001094 19 6 0.000000090 0.000001059 0.000000858 20 6 -0.000000025 -0.000000923 -0.000000534 21 6 -0.000000837 -0.000001324 -0.000000630 22 6 -0.000000803 -0.000000725 -0.000000281 23 6 -0.000000094 0.000000483 0.000000281 24 6 0.000000755 0.000000938 0.000000464 25 6 0.000000771 0.000000210 -0.000000060 26 6 0.000000609 0.000000295 0.000000117 27 6 0.000001300 0.000001516 0.000000685 28 6 0.000001629 0.000001921 0.000000871 29 6 0.000001310 0.000001197 0.000000469 30 6 0.000000579 0.000000044 -0.000000155 31 6 0.000000252 -0.000000415 -0.000000304 32 1 -0.000003174 0.000003146 0.000002835 33 1 -0.000002416 0.000000936 0.000001028 34 1 0.000000577 0.000000479 0.000000181 35 1 0.000000399 -0.000002018 -0.000001432 36 1 -0.000000799 -0.000003506 -0.000002115 37 1 -0.000001468 -0.000002244 -0.000001142 38 1 -0.000001438 -0.000001076 -0.000000361 39 1 0.000001359 0.000001829 0.000000884 40 1 0.000001338 0.000000652 0.000000096 41 1 0.000001585 0.000002095 0.000001001 42 1 0.000001557 0.000001549 0.000000647 43 1 0.000000261 -0.000000571 -0.000000449 44 1 -0.000001910 -0.000001073 -0.000000196 45 1 -0.000001760 -0.000000665 -0.000000063 46 1 0.000002875 -0.000000347 -0.000000922 47 1 0.000002898 -0.000001913 -0.000001982 48 1 0.000002795 -0.000000832 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001452 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 0.000000046 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= -4.32D-11 DEPred=-1.78D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.06777672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000016 0.000004 NO Predicted change in Energy=-6.769835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980034 6.701041 2 9 0 -2.023376 10.794025 2.825017 3 9 0 2.453632 9.489754 0.045725 4 8 0 1.048728 8.394751 4.496551 5 7 0 1.085628 11.151007 5.101075 6 7 0 2.099160 10.864254 5.943959 7 7 0 2.720103 12.465434 4.470027 8 7 0 -0.528353 7.361660 6.474599 9 7 0 3.815261 4.274206 11.918045 10 6 0 3.051924 11.679433 5.526758 11 6 0 1.474352 12.097754 4.227894 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085827 9.166863 4.199560 14 6 0 -1.387692 8.318526 4.368458 15 6 0 -1.373736 7.096055 3.443588 16 6 0 -1.518342 7.871261 5.796137 17 6 0 -2.201463 7.295584 8.058542 18 6 0 -0.887476 7.036879 7.762690 19 6 0 3.017582 4.745700 11.214967 20 6 0 0.113073 6.454864 8.663754 21 6 0 -0.089182 6.422543 10.051706 22 6 0 0.858101 5.860036 10.892432 23 6 0 2.036349 5.324095 10.351617 24 6 0 2.254302 5.358987 8.967166 25 6 0 1.297606 5.920741 8.135306 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341937 9.809634 0.732620 29 6 0 0.382602 10.608167 0.125782 30 6 0 -0.760670 10.930801 0.851133 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019780 11.711742 6.008374 33 1 0 0.825622 12.483196 3.454289 34 1 0 0.860966 7.951810 5.348071 35 1 0 -2.244081 8.951520 4.121464 36 1 0 -2.739455 7.102566 8.976080 37 1 0 -0.985675 6.857090 10.482779 38 1 0 0.698382 5.840224 11.965567 39 1 0 3.167635 4.944047 8.553195 40 1 0 1.457863 5.943445 7.062751 41 1 0 1.969172 8.714699 2.472976 42 1 0 0.530394 10.966649 -0.887194 43 1 0 -1.543315 11.551550 0.427779 44 1 0 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6.297665 9.523105 4.945674 5.866504 18 C 2.542094 6.307696 8.759632 4.032415 5.282366 19 C 8.185282 11.505857 12.148088 7.894877 9.063117 20 C 3.980492 7.581793 9.431818 4.690863 5.974304 21 C 4.701271 8.664640 10.770021 6.003682 6.946028 22 C 6.075833 9.885866 11.548663 6.882472 7.847673 23 C 6.760517 10.151413 11.123769 6.684768 7.900947 24 C 6.290485 9.250090 9.833366 5.536757 7.061158 25 C 4.973157 7.935804 8.917150 4.407177 6.050387 26 C 5.253350 2.376715 3.627328 2.356213 2.963609 27 C 6.423284 3.627202 2.350919 2.645232 3.575219 28 C 7.601750 4.083195 1.345368 4.031754 4.576939 29 C 7.845739 3.620655 2.355084 4.944346 5.053955 30 C 6.922779 2.347202 3.613452 4.795263 4.638892 31 C 5.590266 1.356292 4.072519 3.683150 3.632076 32 H 7.976571 6.891712 6.553108 4.702679 3.121996 33 H 6.739745 3.371360 4.819691 4.225100 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216573 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785042 37 H 4.427606 8.672808 11.300081 6.506775 7.189629 38 H 6.778053 10.746989 12.588987 7.901554 8.687671 39 H 7.115988 9.694373 9.672140 5.731796 7.401232 40 H 4.910686 7.321581 7.925057 3.572349 5.577225 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884603 4.509108 2.598153 5.988992 6.016779 43 H 7.363399 2.559503 4.513596 5.765325 5.376939 44 H 4.115156 2.312183 6.119312 3.364116 2.073144 45 H 3.468120 3.841209 6.736669 2.722465 2.044615 46 H 4.222895 4.648066 5.540262 2.598876 5.137939 47 H 3.519453 4.381917 6.627881 3.930627 5.937805 48 H 4.645585 3.478849 4.927514 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373326 0.000000 9 N 9.058887 11.125132 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811658 0.000000 11 C 2.203812 1.321254 5.611515 11.217227 2.085850 12 C 2.428252 3.594440 3.341834 9.957992 3.464662 13 C 3.270816 4.339005 2.937752 9.936377 4.233195 14 C 4.595767 5.837905 2.467769 10.021153 5.687490 15 C 5.701946 6.829592 3.157886 10.329808 6.703239 16 C 4.697466 6.389790 1.303871 8.880534 5.955004 17 C 5.975134 7.989155 2.304894 7.760506 7.295624 18 C 5.184263 7.302429 1.376093 6.856753 6.486261 19 C 8.127960 10.255584 6.472094 1.163149 8.968476 20 C 5.548383 7.778875 2.454813 5.389979 6.765627 21 C 6.433602 8.692742 3.724313 4.831485 7.614237 22 C 7.146315 9.399235 4.867688 3.508779 8.213934 23 C 7.079884 9.276817 5.075494 2.592392 8.043692 24 C 6.282660 8.422756 4.238722 3.510132 7.240211 25 C 5.466518 7.634840 2.858028 4.833092 6.560846 26 C 3.970472 4.236544 4.396730 11.259695 4.553492 27 C 4.302730 4.256873 5.161151 11.412797 4.605517 28 C 5.370630 4.787570 6.516201 12.722894 5.422542 29 C 6.071519 5.271225 7.188680 13.818816 6.119103 30 C 5.841228 5.250455 6.664542 13.701312 6.079292 31 C 4.860590 4.753973 5.332190 12.487251 5.347588 32 H 2.100277 2.150284 6.310792 9.501736 1.081547 33 H 3.231304 2.149674 6.098004 12.163907 3.146042 34 H 3.220332 4.959854 1.883494 8.088089 4.327517 35 H 5.083679 6.091979 3.317924 10.926096 6.120787 36 H 6.837854 8.880970 3.348658 7.721339 8.147736 37 H 6.795179 9.018841 4.065617 5.637398 8.007456 38 H 7.966356 10.206071 5.828412 3.488495 9.005209 39 H 6.557333 8.569937 4.881162 3.491465 7.384995 40 H 5.086976 7.131046 2.510440 5.649563 6.148323 41 H 4.084754 4.315105 4.907274 10.598838 4.391764 42 H 7.009719 5.978377 8.265160 14.817330 6.928560 43 H 6.645920 5.945729 7.426261 14.618491 6.865286 44 H 3.260386 3.971233 4.055446 10.893029 4.124815 45 H 2.520157 4.199225 2.741640 9.135511 3.756952 46 H 5.584998 6.840571 2.961150 9.583723 6.565429 47 H 6.613382 7.834646 3.474055 10.542413 7.680087 48 H 6.031486 6.810636 4.159027 11.274092 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731508 4.782190 3.914761 4.692839 18 C 6.609499 4.329693 4.227928 3.662465 4.346791 19 C 10.259310 8.881898 8.854026 8.890794 9.230503 20 C 7.305624 5.296639 5.227191 4.916818 5.465515 21 C 8.280667 6.320710 6.463661 6.130268 6.765421 22 C 9.149042 7.396768 7.524669 7.324616 7.873635 23 C 9.148676 7.595583 7.557665 7.515907 7.905022 24 C 8.275265 6.769646 6.534998 6.570473 6.833007 25 C 7.311265 5.579262 5.285952 5.210503 5.525364 26 C 3.187479 2.502561 1.520227 2.534744 3.002296 27 C 3.547438 3.557401 2.528983 3.631942 3.689082 28 C 4.179709 4.690364 3.804121 4.784725 4.699759 29 C 4.498679 5.047431 4.346545 5.135825 5.140768 30 C 4.214217 4.366170 3.844328 4.425915 4.669257 31 C 3.565260 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157928 6.591205 7.548027 33 H 1.080685 2.849640 3.519124 4.804054 5.818813 34 H 4.338190 2.656878 1.921419 2.480038 3.058311 35 H 4.872049 2.747356 2.170376 1.093202 2.158649 36 H 8.077954 5.685115 5.841079 4.953383 5.698570 37 H 8.522903 6.465585 6.754526 6.299391 7.053928 38 H 9.981503 8.251825 8.484832 8.258919 8.859735 39 H 8.529418 7.239260 6.882683 7.046285 7.166817 40 H 6.775855 5.112852 4.579440 4.582293 4.737595 41 H 3.843130 3.799799 2.721869 3.875351 3.838897 42 H 5.323024 6.092462 5.430840 6.189789 6.112518 43 H 4.883189 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815838 4.229577 45 H 3.311109 1.091196 2.181942 2.750390 4.185518 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500855 3.717118 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429243 2.797589 24 C 5.531708 4.942656 3.759901 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.933999 12.646728 9.046242 31 C 4.513044 6.827969 6.574226 11.410092 7.713689 32 H 6.742784 7.899969 7.000938 8.754357 7.067402 33 H 5.678765 7.567939 7.152580 11.175941 7.999190 34 H 2.422469 4.141950 3.118419 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747243 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594368 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846728 42 H 7.644976 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637900 13.545656 9.826043 44 H 3.364403 5.084668 4.956129 9.801094 6.064942 45 H 2.554750 3.868030 3.482111 8.045060 4.412425 46 H 2.756352 4.800022 4.171414 8.521414 5.053213 47 H 2.703750 4.533903 4.422271 9.434100 5.598109 48 H 3.435150 5.727511 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970250 9.002731 8.953856 7.854233 6.653598 27 C 8.631960 9.526694 9.276598 8.065699 6.996292 28 C 10.018276 10.911242 10.636134 9.404702 8.362129 29 C 10.782671 11.776740 11.628585 10.451183 9.325324 30 C 10.267709 11.364893 11.380583 10.295882 9.077246 31 C 8.911580 10.035199 10.113271 9.079632 7.826276 32 H 7.823538 8.251831 7.974948 7.226954 6.743128 33 H 9.005237 9.959582 10.014575 9.120707 8.074683 34 H 5.036429 5.925830 5.772510 4.664972 3.476287 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261303 5.278576 5.289401 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577511 7.315505 6.349739 42 H 11.861378 12.843071 12.665590 11.468484 10.366065 43 H 11.001872 12.151918 12.250622 11.211194 9.959057 44 H 7.010618 8.165476 8.485953 7.726763 6.498290 45 H 5.331474 6.429951 6.739184 6.040901 4.859250 46 H 6.417610 7.396501 7.258848 6.092115 4.864799 47 H 6.812398 7.961410 8.093387 7.110751 5.799127 48 H 7.819729 8.912245 8.891409 7.766871 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430767 6.214695 7.003701 7.075288 33 H 3.018913 3.481531 3.849935 3.845902 3.420918 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273242 9.076814 10.449923 11.100007 10.460132 38 H 9.978301 10.545611 11.931030 12.767675 12.311518 39 H 8.081004 8.106307 9.389808 10.529006 10.516396 40 H 5.844099 6.074372 7.418316 8.428367 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951899 4.023863 45 H 3.453018 4.466088 5.684562 6.107404 5.411576 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207391 3.968317 4.286398 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384309 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954916 4.911326 0.000000 35 H 2.820580 7.100367 4.726620 3.485012 0.000000 36 H 7.826835 8.702818 8.494182 5.181380 5.218364 37 H 9.080452 8.285079 9.183329 5.565403 6.814437 38 H 10.967209 8.999698 10.797552 6.948128 8.936902 39 H 9.378632 7.280383 9.398012 4.963887 8.061436 40 H 7.076277 6.399093 7.495937 2.707387 5.603934 41 H 3.371094 5.068166 4.058603 3.174318 4.530464 42 H 3.392060 7.764008 4.608205 6.933762 6.070017 43 H 2.137565 7.881416 3.954693 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639104 2.571644 45 H 4.094198 4.606680 3.797305 2.549807 3.052571 46 H 4.261733 7.299517 6.146613 2.623855 3.063630 47 H 4.435729 8.523278 6.748382 3.873244 2.518946 48 H 3.082651 7.767274 5.619043 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737206 9.999340 7.254185 5.385845 42 H 11.086353 12.184548 13.838421 11.504247 9.449571 43 H 9.710698 11.110893 13.067709 11.483664 9.191342 44 H 5.971068 7.013158 8.966893 8.252873 6.073595 45 H 4.767249 5.424342 7.242415 6.626233 4.571474 46 H 5.816236 6.863623 8.427886 6.311732 3.970333 47 H 5.433843 7.013339 8.901915 7.516224 5.117623 48 H 6.732684 8.112857 9.909473 8.021022 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524541 6.458495 6.095853 4.759806 4.397126 47 H 4.917696 6.928895 6.018021 4.917783 4.842365 48 H 3.562237 5.191768 4.590871 4.422785 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372276666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828367048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000003211 -0.000002074 2 9 -0.000000442 -0.000001531 -0.000000887 3 9 0.000002341 0.000003046 0.000001458 4 8 0.000000731 0.000000803 0.000000451 5 7 -0.000002097 0.000001112 0.000000689 6 7 -0.000002133 0.000001334 0.000001936 7 7 -0.000003458 0.000002249 0.000002155 8 7 0.000000498 -0.000001016 -0.000000656 9 7 0.000000095 0.000001604 0.000001229 10 6 -0.000002755 0.000002277 0.000002309 11 6 -0.000002302 0.000001445 0.000001178 12 6 -0.000001540 -0.000000446 0.000000122 13 6 0.000000091 -0.000000149 -0.000000108 14 6 0.000000832 -0.000001200 -0.000001110 15 6 0.000002432 -0.000001117 -0.000001333 16 6 0.000000305 -0.000001735 -0.000001303 17 6 -0.000000274 -0.000002815 -0.000001796 18 6 -0.000000033 -0.000001661 -0.000000889 19 6 -0.000000247 0.000001286 0.000000574 20 6 -0.000000077 -0.000000851 -0.000000676 21 6 -0.000000807 -0.000001391 -0.000000774 22 6 -0.000000866 -0.000000704 -0.000000248 23 6 0.000000078 0.000000380 0.000000342 24 6 0.000000747 0.000000947 0.000000458 25 6 0.000000666 0.000000325 0.000000069 26 6 0.000000593 0.000000372 0.000000035 27 6 0.000001291 0.000001504 0.000000701 28 6 0.000001629 0.000001925 0.000000848 29 6 0.000001253 0.000001190 0.000000506 30 6 0.000000550 0.000000006 -0.000000064 31 6 0.000000234 -0.000000349 -0.000000357 32 1 -0.000003121 0.000003135 0.000002907 33 1 -0.000002215 0.000000792 0.000001302 34 1 0.000000587 0.000000512 0.000000155 35 1 0.000000418 -0.000001993 -0.000001419 36 1 -0.000000821 -0.000003468 -0.000002125 37 1 -0.000001472 -0.000002283 -0.000001132 38 1 -0.000001444 -0.000001099 -0.000000384 39 1 0.000001349 0.000001863 0.000000893 40 1 0.000001363 0.000000649 0.000000111 41 1 0.000001595 0.000002095 0.000001007 42 1 0.000001569 0.000001550 0.000000639 43 1 0.000000284 -0.000000583 -0.000000438 44 1 -0.000001896 -0.000001013 -0.000000232 45 1 -0.000001824 -0.000000743 0.000000022 46 1 0.000002888 -0.000000345 -0.000000924 47 1 0.000002906 -0.000001886 -0.000001957 48 1 0.000002789 -0.000000813 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003468 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000056 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= 4.77D-11 DEPred=-6.77D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.72331285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 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D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.461798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701044 2 9 0 -2.023375 10.794027 2.825018 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085631 11.151010 5.101071 6 7 0 2.099161 10.864261 5.943961 7 7 0 2.720110 12.465428 4.470018 8 7 0 -0.528352 7.361665 6.474602 9 7 0 3.815259 4.274199 11.918045 10 6 0 3.051927 11.679434 5.526755 11 6 0 1.474360 12.097750 4.227884 12 6 0 -0.145477 10.401979 5.141274 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387692 8.318531 4.368461 15 6 0 -1.373738 7.096059 3.443592 16 6 0 -1.518341 7.871265 5.796140 17 6 0 -2.201462 7.295586 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017581 4.745696 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089193 6.422519 10.051706 22 6 0 0.858090 5.860011 10.892431 23 6 0 2.036348 5.324093 10.351618 24 6 0 2.254313 5.359008 8.967170 25 6 0 1.297616 5.920764 8.135310 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329743 2.026557 28 6 0 1.341934 9.809628 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851131 31 6 0 -0.902509 10.449402 2.143535 32 1 0 4.019782 11.711745 6.008374 33 1 0 0.825633 12.483188 3.454275 34 1 0 0.860967 7.951815 5.348074 35 1 0 -2.244081 8.951525 4.121467 36 1 0 -2.739456 7.102569 8.976082 37 1 0 -0.985695 6.857047 10.482779 38 1 0 0.698362 5.840179 11.965564 39 1 0 3.167654 4.944086 8.553199 40 1 0 1.457882 5.943485 7.062757 41 1 0 1.969170 8.714696 2.472975 42 1 0 0.530390 10.966640 -0.887197 43 1 0 -1.543317 11.551546 0.427777 44 1 0 -0.972223 11.058493 4.867398 45 1 0 -0.283421 10.075677 6.173362 46 1 0 -0.493029 6.482796 3.647101 47 1 0 -2.268690 6.487757 3.597701 48 1 0 -1.344306 7.409096 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869597 5.494340 2.822013 0.000000 6 N 5.903551 5.169917 6.066644 3.049077 1.349048 7 N 7.600616 5.291528 5.338548 4.400524 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341736 9 N 9.345731 12.620656 13.038712 8.928114 10.060443 10 C 7.186176 5.817390 5.932489 3.982870 2.080086 11 C 6.561676 3.987716 5.025050 3.737047 1.345318 12 C 4.052628 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744854 3.805211 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245058 17 C 1.715362 6.297667 9.523104 4.945675 5.866509 18 C 2.542094 6.307698 8.759633 4.032416 5.282371 19 C 8.185282 11.505860 12.148090 7.894879 9.063123 20 C 3.980492 7.581795 9.431819 4.690864 5.974310 21 C 4.701271 8.664650 10.770029 6.003691 6.946051 22 C 6.075833 9.885875 11.548672 6.882480 7.847694 23 C 6.760518 10.151416 11.123770 6.684770 7.900954 24 C 6.290486 9.250085 9.833359 5.536750 7.061148 25 C 4.973159 7.935798 8.917143 4.407168 6.050374 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576940 29 C 7.845739 3.620655 2.355084 4.944346 5.053956 30 C 6.922779 2.347202 3.613452 4.795263 4.638893 31 C 5.590266 1.356292 4.072519 3.683150 3.632077 32 H 7.976573 6.891713 6.553116 4.702680 3.121996 33 H 6.739751 3.371361 4.819678 4.225092 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209385 10.602738 6.007185 6.785048 37 H 4.427605 8.672825 11.300097 6.506791 7.189665 38 H 6.778053 10.747002 12.589001 7.901566 8.687702 39 H 7.115989 9.694362 9.672126 5.731783 7.401211 40 H 4.910689 7.321567 7.925040 3.572329 5.577195 41 H 6.562664 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509107 2.598153 5.988993 6.016780 43 H 7.363399 2.559503 4.513597 5.765325 5.376940 44 H 4.115161 2.312181 6.119312 3.364116 2.073144 45 H 3.468124 3.841208 6.736670 2.722465 2.044616 46 H 4.222894 4.648064 5.540258 2.598877 5.137939 47 H 3.519449 4.381915 6.627879 3.930628 5.937805 48 H 4.645582 3.478846 4.927513 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373325 0.000000 9 N 9.058895 11.125137 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811665 0.000000 11 C 2.203812 1.321254 5.611515 11.217233 2.085850 12 C 2.428252 3.594440 3.341836 9.957999 3.464662 13 C 3.270818 4.339002 2.937753 9.936380 4.233195 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975137 7.989159 2.304894 7.760506 7.295627 18 C 5.184267 7.302432 1.376093 6.856753 6.486264 19 C 8.127967 10.255588 6.472094 1.163149 8.968482 20 C 5.548388 7.778879 2.454813 5.389979 6.765631 21 C 6.433625 8.692766 3.724316 4.831485 7.614261 22 C 7.146338 9.399258 4.867690 3.508779 8.213958 23 C 7.079890 9.276821 5.075494 2.592391 8.043697 24 C 6.282648 8.422739 4.238720 3.510132 7.240195 25 C 5.466503 7.634821 2.858025 4.833092 6.560827 26 C 3.970477 4.236542 4.396730 11.259698 4.553494 27 C 4.302736 4.256870 5.161151 11.412799 4.605521 28 C 5.370637 4.787568 6.516201 12.722896 5.422546 29 C 6.071525 5.271225 7.188680 13.818819 6.119108 30 C 5.841232 5.250456 6.664542 13.701315 6.079296 31 C 4.860594 4.753973 5.332191 12.487254 5.347591 32 H 2.100277 2.150284 6.310792 9.501743 1.081547 33 H 3.231305 2.149673 6.098004 12.163912 3.146042 34 H 3.220334 4.959849 1.883495 8.088091 4.327515 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837857 8.880976 3.348658 7.721341 8.147740 37 H 6.795216 9.018881 4.065622 5.637397 8.007495 38 H 7.966388 10.206106 5.828414 3.488495 9.005245 39 H 6.557307 8.569904 4.881159 3.491465 7.384963 40 H 5.086942 7.131007 2.510436 5.649563 6.148284 41 H 4.084761 4.315099 4.907274 10.598840 4.391766 42 H 7.009725 5.978378 8.265160 14.817333 6.928565 43 H 6.645923 5.945730 7.426261 14.618494 6.865290 44 H 3.260385 3.971234 4.055449 10.893036 4.124816 45 H 2.520156 4.199225 2.741642 9.135519 3.756952 46 H 5.585002 6.840566 2.961151 9.583723 6.565429 47 H 6.613384 7.834643 3.474054 10.542409 7.680087 48 H 6.031490 6.810633 4.159028 11.274093 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731513 4.782191 3.914760 4.692837 18 C 6.609503 4.329698 4.227930 3.662465 4.346791 19 C 10.259315 8.881905 8.854028 8.890794 9.230502 20 C 7.305628 5.296644 5.227193 4.916818 5.465515 21 C 8.280691 6.320729 6.463672 6.130271 6.765418 22 C 9.149064 7.396786 7.524679 7.324619 7.873632 23 C 9.148681 7.595589 7.557667 7.515908 7.905022 24 C 8.275251 6.769640 6.534992 6.570471 6.833009 25 C 7.311250 5.579253 5.285945 5.210500 5.525366 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498676 5.047431 4.346545 5.135824 5.140765 30 C 4.214215 4.366170 3.844328 4.425913 4.669254 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804051 5.818806 34 H 4.338185 2.656878 1.921419 2.480038 3.058313 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077961 5.685120 5.841081 4.953382 5.698567 37 H 8.522941 6.465615 6.754543 6.299397 7.053924 38 H 9.981536 8.251850 8.484846 8.258924 8.859732 39 H 8.529390 7.239245 6.882672 7.046282 7.166820 40 H 6.775821 5.112830 4.579423 4.582288 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323021 6.092462 5.430839 6.189787 6.112515 43 H 4.883189 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313933 28 C 6.130063 8.517350 7.879109 11.761414 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864121 8.199845 7.934001 12.646731 9.046244 31 C 4.513044 6.827970 6.574228 11.410095 7.713690 32 H 6.742784 7.899971 7.000941 8.754363 7.067406 33 H 5.678765 7.567946 7.152584 11.175945 7.999194 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657876 6.846730 42 H 7.644975 10.048181 9.605933 13.832883 10.571234 43 H 6.508795 8.762132 8.637901 13.545659 9.826044 44 H 3.364406 5.084674 4.956135 9.801101 6.064948 45 H 2.554751 3.868036 3.482117 8.045067 4.412432 46 H 2.756353 4.800021 4.171414 8.521414 5.053213 47 H 2.703748 4.533898 4.422268 9.434097 5.598106 48 H 3.435149 5.727509 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953858 7.854227 6.653591 27 C 8.631970 9.526702 9.276599 8.065692 6.996284 28 C 10.018285 10.911251 10.636136 9.404695 8.362122 29 C 10.782681 11.776749 11.628587 10.451177 9.325317 30 C 10.267719 11.364902 11.380585 10.295876 9.077239 31 C 8.911590 10.035209 10.113274 9.079627 7.826269 32 H 7.823562 8.251855 7.974953 7.226937 6.743108 33 H 9.005260 9.959603 10.014579 9.120694 8.074668 34 H 5.036438 5.925838 5.772512 4.664966 3.476279 35 H 6.797584 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577512 7.315498 6.349731 42 H 11.861388 12.843080 12.665592 11.468478 10.366057 43 H 11.001882 12.151927 12.250624 11.211188 9.959050 44 H 7.010638 8.165494 8.485959 7.726757 6.498283 45 H 5.331495 6.429970 6.739192 6.040896 4.859242 46 H 6.417607 7.396498 7.258848 6.092119 4.864803 47 H 6.812389 7.961401 8.093384 7.110754 5.799131 48 H 7.819727 8.912243 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430772 6.214702 7.003708 7.075293 33 H 3.018905 3.481520 3.849923 3.845893 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197051 37 H 8.273259 9.076830 10.449939 11.100023 10.460149 38 H 9.978314 10.545624 11.931043 12.767689 12.311532 39 H 8.080992 8.106294 9.389795 10.528993 10.516384 40 H 5.844083 6.074354 7.418300 8.428351 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954915 4.911320 0.000000 35 H 2.820579 7.100366 4.726619 3.485011 0.000000 36 H 7.826836 8.702821 8.494190 5.181381 5.218364 37 H 9.080469 8.285118 9.183366 5.565417 6.814444 38 H 10.967223 8.999736 10.797583 6.948139 8.936907 39 H 9.378621 7.280348 9.397986 4.963876 8.061432 40 H 7.076262 6.399053 7.495905 2.707367 5.603929 41 H 3.371094 5.068171 4.058590 3.174318 4.530463 42 H 3.392060 7.764016 4.608196 6.933762 6.070016 43 H 2.137565 7.881421 3.954690 6.553470 4.571053 44 H 2.792004 5.162236 2.694245 3.639105 2.571643 45 H 4.094197 4.606680 3.797307 2.549808 3.052569 46 H 4.261730 7.299519 6.146604 2.623857 3.063630 47 H 4.435728 8.523279 6.748377 3.873245 2.518946 48 H 3.082649 7.767277 5.619035 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737222 9.999353 7.254171 5.385827 42 H 11.086352 12.184565 13.838435 11.504234 9.449556 43 H 9.710699 11.110910 13.067723 11.483652 9.191328 44 H 5.971074 7.013189 8.966918 8.252859 6.073575 45 H 4.767255 5.424374 7.242441 6.626219 4.571452 46 H 5.816235 6.863619 8.427882 6.311737 3.970342 47 H 5.433838 7.013326 8.901904 7.516230 5.117635 48 H 6.732681 8.112855 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917783 4.842365 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371083044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827173416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3465. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3465. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000003223 -0.000002089 2 9 -0.000000479 -0.000001521 -0.000000905 3 9 0.000002302 0.000003058 0.000001456 4 8 0.000000659 0.000000873 0.000000375 5 7 -0.000002185 0.000000621 0.000001057 6 7 -0.000002403 0.000001469 0.000001402 7 7 -0.000002768 0.000002382 0.000002164 8 7 0.000000404 -0.000000983 -0.000000838 9 7 -0.000000039 0.000001711 0.000001111 10 6 -0.000002919 0.000002440 0.000002335 11 6 -0.000002373 0.000001247 0.000001651 12 6 -0.000001489 -0.000000390 0.000000126 13 6 0.000000201 -0.000000077 -0.000000103 14 6 0.000000821 -0.000001322 -0.000000998 15 6 0.000002468 -0.000001079 -0.000001297 16 6 0.000000389 -0.000001696 -0.000001208 17 6 -0.000000531 -0.000002830 -0.000001749 18 6 -0.000000037 -0.000001523 -0.000001086 19 6 -0.000000117 0.000001165 0.000000679 20 6 -0.000000032 -0.000000905 -0.000000542 21 6 -0.000000829 -0.000001378 -0.000000615 22 6 -0.000000695 -0.000000760 -0.000000312 23 6 -0.000000031 0.000000456 0.000000343 24 6 0.000000732 0.000000925 0.000000552 25 6 0.000000826 0.000000220 -0.000000017 26 6 0.000000592 0.000000327 0.000000098 27 6 0.000001319 0.000001512 0.000000662 28 6 0.000001649 0.000001920 0.000000880 29 6 0.000001301 0.000001197 0.000000472 30 6 0.000000591 0.000000032 -0.000000156 31 6 0.000000232 -0.000000368 -0.000000279 32 1 -0.000003147 0.000003161 0.000002828 33 1 -0.000002372 0.000000887 0.000001105 34 1 0.000000563 0.000000485 0.000000201 35 1 0.000000402 -0.000002006 -0.000001419 36 1 -0.000000797 -0.000003496 -0.000002096 37 1 -0.000001481 -0.000002224 -0.000001141 38 1 -0.000001445 -0.000001060 -0.000000387 39 1 0.000001329 0.000001839 0.000000882 40 1 0.000001328 0.000000644 0.000000084 41 1 0.000001576 0.000002098 0.000000998 42 1 0.000001559 0.000001546 0.000000648 43 1 0.000000266 -0.000000574 -0.000000454 44 1 -0.000001908 -0.000001030 -0.000000224 45 1 -0.000001774 -0.000000686 -0.000000044 46 1 0.000002859 -0.000000338 -0.000000934 47 1 0.000002897 -0.000001914 -0.000001978 48 1 0.000002788 -0.000000832 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003496 RMS 0.000001451 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 0.000000035 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.82D-11 DEPred=-5.46D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.04392973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00000 0.00000 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13833 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.275606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701041 2 9 0 -2.023376 10.794023 2.825017 3 9 0 2.453635 9.489757 0.045727 4 8 0 1.048728 8.394751 4.496551 5 7 0 1.085627 11.151008 5.101074 6 7 0 2.099160 10.864257 5.943958 7 7 0 2.720100 12.465437 4.470025 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815259 4.274202 11.918045 10 6 0 3.051922 11.679437 5.526756 11 6 0 1.474349 12.097755 4.227893 12 6 0 -0.145479 10.401973 5.141275 13 6 0 -0.085827 9.166863 4.199560 14 6 0 -1.387691 8.318525 4.368458 15 6 0 -1.373735 7.096054 3.443588 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017581 4.745698 11.214967 20 6 0 0.113073 6.454863 8.663754 21 6 0 -0.089180 6.422546 10.051707 22 6 0 0.858103 5.860038 10.892433 23 6 0 2.036348 5.324093 10.351616 24 6 0 2.254300 5.358981 8.967166 25 6 0 1.297603 5.920736 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732622 29 6 0 0.382604 10.608168 0.125783 30 6 0 -0.760669 10.930801 0.851133 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019778 11.711747 6.008371 33 1 0 0.825619 12.483196 3.454288 34 1 0 0.860967 7.951810 5.348072 35 1 0 -2.244081 8.951519 4.121463 36 1 0 -2.739454 7.102570 8.976081 37 1 0 -0.985670 6.857097 10.482780 38 1 0 0.698386 5.840229 11.965568 39 1 0 3.167630 4.944037 8.553194 40 1 0 1.457859 5.943437 7.062751 41 1 0 1.969174 8.714700 2.472977 42 1 0 0.530396 10.966650 -0.887192 43 1 0 -1.543315 11.551549 0.427779 44 1 0 -0.972227 11.058486 4.867401 45 1 0 -0.283423 10.075670 6.173363 46 1 0 -0.493025 6.482792 3.647100 47 1 0 -2.268687 6.487752 3.597694 48 1 0 -1.344299 7.409092 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869596 5.494336 2.822014 0.000000 6 N 5.903549 5.169916 6.066633 3.049074 1.349048 7 N 7.600612 5.291525 5.338547 4.400530 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341736 9 N 9.345730 12.620653 13.038710 8.928111 10.060439 10 C 7.186173 5.817388 5.932480 3.982872 2.080086 11 C 6.561670 3.987714 5.025054 3.737054 1.345318 12 C 4.052622 3.007532 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805213 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759632 4.032415 5.282367 19 C 8.185281 11.505857 12.148088 7.894876 9.063120 20 C 3.980492 7.581792 9.431818 4.690863 5.974305 21 C 4.701271 8.664639 10.770019 6.003680 6.946027 22 C 6.075833 9.885865 11.548662 6.882471 7.847673 23 C 6.760517 10.151413 11.123769 6.684767 7.900950 24 C 6.290485 9.250091 9.833367 5.536758 7.061164 25 C 4.973157 7.935805 8.917152 4.407178 6.050392 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356292 4.072519 3.683150 3.632074 32 H 7.976571 6.891711 6.553104 4.702680 3.121996 33 H 6.739742 3.371358 4.819689 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602738 6.007183 6.785041 37 H 4.427606 8.672805 11.300079 6.506772 7.189625 38 H 6.778053 10.746987 12.588985 7.901552 8.687670 39 H 7.115988 9.694375 9.672143 5.731799 7.401240 40 H 4.910686 7.321583 7.925060 3.572353 5.577233 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115153 2.312182 6.119312 3.364116 2.073144 45 H 3.468119 3.841210 6.736669 2.722465 2.044616 46 H 4.222896 4.648066 5.540265 2.598877 5.137940 47 H 3.519455 4.381916 6.627882 3.930628 5.937805 48 H 4.645586 3.478849 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373328 0.000000 9 N 9.058892 11.125138 7.617772 0.000000 10 C 1.321489 1.358154 5.688584 9.811664 0.000000 11 C 2.203812 1.321254 5.611516 11.217231 2.085850 12 C 2.428253 3.594440 3.341834 9.957993 3.464662 13 C 3.270816 4.339005 2.937753 9.936377 4.233195 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701947 6.829592 3.157885 10.329807 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975134 7.989154 2.304894 7.760505 7.295624 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127964 10.255589 6.472093 1.163149 8.968482 20 C 5.548385 7.778878 2.454813 5.389978 6.765631 21 C 6.433601 8.692741 3.724313 4.831485 7.614237 22 C 7.146315 9.399236 4.867687 3.508778 8.213935 23 C 7.079888 9.276822 5.075493 2.592391 8.043697 24 C 6.282668 8.422764 4.238722 3.510132 7.240220 25 C 5.466525 7.634847 2.858028 4.833092 6.560854 26 C 3.970472 4.236542 4.396730 11.259695 4.553490 27 C 4.302728 4.256871 5.161151 11.412797 4.605515 28 C 5.370628 4.787566 6.516202 12.722894 5.422538 29 C 6.071517 5.271221 7.188681 13.818816 6.119100 30 C 5.841226 5.250451 6.664542 13.701312 6.079289 31 C 4.860589 4.753971 5.332191 12.487251 5.347587 32 H 2.100277 2.150284 6.310795 9.501744 1.081547 33 H 3.231305 2.149673 6.098005 12.163910 3.146041 34 H 3.220334 4.959855 1.883494 8.088089 4.327518 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837854 8.880969 3.348658 7.721338 8.147736 37 H 6.795175 9.018837 4.065616 5.637398 8.007452 38 H 7.966354 10.206070 5.828411 3.488495 9.005208 39 H 6.557343 8.569948 4.881162 3.491464 7.385007 40 H 5.086987 7.131056 2.510441 5.649563 6.148334 41 H 4.084752 4.315103 4.907274 10.598837 4.391762 42 H 7.009716 5.978373 8.265161 14.817330 6.928556 43 H 6.645918 5.945725 7.426261 14.618491 6.865284 44 H 3.260386 3.971233 4.055446 10.893030 4.124815 45 H 2.520158 4.199225 2.741641 9.135513 3.756952 46 H 5.585000 6.840571 2.961149 9.583721 6.565431 47 H 6.613383 7.834645 3.474054 10.542411 7.680088 48 H 6.031486 6.810635 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609500 4.329693 4.227928 3.662465 4.346792 19 C 10.259314 8.881899 8.854026 8.890793 9.230501 20 C 7.305626 5.296639 5.227191 4.916818 5.465515 21 C 8.280666 6.320708 6.463660 6.130268 6.765421 22 C 9.149042 7.396767 7.524668 7.324615 7.873634 23 C 9.148679 7.595584 7.557665 7.515906 7.905021 24 C 8.275271 6.769649 6.534999 6.570473 6.833005 25 C 7.311271 5.579265 5.285954 5.210503 5.525362 26 C 3.187477 2.502561 1.520227 2.534745 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699760 29 C 4.498676 5.047430 4.346545 5.135826 5.140769 30 C 4.214214 4.366170 3.844328 4.425915 4.669257 31 C 3.565258 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818812 34 H 4.338191 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685113 5.841078 4.953383 5.698571 37 H 8.522899 6.465581 6.754523 6.299390 7.053929 38 H 9.981501 8.251823 8.484830 8.258919 8.859735 39 H 8.529427 7.239265 6.882686 7.046285 7.166815 40 H 6.775864 5.112857 4.579443 4.582293 4.737592 41 H 3.843129 3.799798 2.721869 3.875352 3.838898 42 H 5.323020 6.092462 5.430840 6.189789 6.112519 43 H 4.883186 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519828 10.428447 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199843 7.933999 12.646728 9.046242 31 C 4.513044 6.827968 6.574226 11.410092 7.713689 32 H 6.742785 7.899969 7.000941 8.754364 7.067406 33 H 5.678764 7.567937 7.152580 11.175944 7.999191 34 H 2.422469 4.141950 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727792 4.584771 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762131 8.637899 13.545656 9.826043 44 H 3.364402 5.084666 4.956129 9.801095 6.064942 45 H 2.554750 3.868029 3.482111 8.045061 4.412426 46 H 2.756352 4.800023 4.171414 8.521412 5.053212 47 H 2.703750 4.533904 4.422271 9.434099 5.598109 48 H 3.435150 5.727512 5.398277 10.192251 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953856 7.854234 6.653600 27 C 8.631959 9.526692 9.276598 8.065700 6.996294 28 C 10.018274 10.911241 10.636134 9.404703 8.362131 29 C 10.782670 11.776739 11.628585 10.451185 9.325326 30 C 10.267708 11.364892 11.380583 10.295883 9.077247 31 C 8.911579 10.035198 10.113271 9.079634 7.826277 32 H 7.823538 8.251833 7.974955 7.226965 6.743137 33 H 9.005236 9.959582 10.014577 9.120712 8.074688 34 H 5.036428 5.925829 5.772510 4.664973 3.476289 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289400 4.289693 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577511 7.315507 6.349741 42 H 11.861377 12.843070 12.665590 11.468486 10.366066 43 H 11.001871 12.151917 12.250622 11.211195 9.959058 44 H 7.010616 8.165475 8.485954 7.726765 6.498293 45 H 5.331472 6.429950 6.739186 6.040904 4.859253 46 H 6.417609 7.396500 7.258847 6.092113 4.864797 47 H 6.812399 7.961410 8.093386 7.110749 5.799125 48 H 7.819729 8.912244 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214691 7.003697 7.075285 33 H 3.018912 3.481530 3.849933 3.845899 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076812 10.449920 11.100004 10.460130 38 H 9.978299 10.545609 11.931028 12.767672 12.311516 39 H 8.081007 8.106310 9.389811 10.529008 10.516398 40 H 5.844102 6.074375 7.418319 8.428370 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207392 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954918 4.911326 0.000000 35 H 2.820579 7.100367 4.726618 3.485012 0.000000 36 H 7.826835 8.702818 8.494180 5.181379 5.218364 37 H 9.080449 8.285076 9.183325 5.565401 6.814437 38 H 10.967208 8.999698 10.797549 6.948126 8.936901 39 H 9.378634 7.280397 9.398020 4.963890 8.061437 40 H 7.076279 6.399106 7.495944 2.707391 5.603935 41 H 3.371094 5.068163 4.058602 3.174318 4.530464 42 H 3.392060 7.764004 4.608201 6.933762 6.070017 43 H 2.137565 7.881414 3.954690 6.553470 4.571054 44 H 2.792004 5.162236 2.694241 3.639104 2.571643 45 H 4.094198 4.606681 3.797305 2.549807 3.052571 46 H 4.261734 7.299519 6.146613 2.623855 3.063630 47 H 4.435729 8.523279 6.748381 3.873244 2.518946 48 H 3.082652 7.767274 5.619042 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999338 7.254187 5.385849 42 H 11.086352 12.184545 13.838419 11.504250 9.449574 43 H 9.710698 11.110891 13.067707 11.483666 9.191345 44 H 5.971066 7.013154 8.966890 8.252877 6.073599 45 H 4.767247 5.424337 7.242413 6.626237 4.571480 46 H 5.816237 6.863623 8.427885 6.311729 3.970330 47 H 5.433845 7.013341 8.901916 7.516221 5.117620 48 H 6.732685 8.112857 9.909473 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018021 4.917782 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372843517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828933828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2795 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 -0.000003216 -0.000002039 2 9 -0.000000461 -0.000001519 -0.000000884 3 9 0.000002351 0.000003044 0.000001451 4 8 0.000000715 0.000000803 0.000000425 5 7 -0.000002213 0.000000828 0.000000980 6 7 -0.000002284 0.000001475 0.000001668 7 7 -0.000003026 0.000002298 0.000002363 8 7 0.000000485 -0.000000981 -0.000000714 9 7 0.000000013 0.000001652 0.000001159 10 6 -0.000002754 0.000002371 0.000002197 11 6 -0.000002404 0.000001270 0.000001291 12 6 -0.000001461 -0.000000304 0.000000118 13 6 0.000000092 -0.000000128 -0.000000111 14 6 0.000000857 -0.000001222 -0.000001130 15 6 0.000002422 -0.000001096 -0.000001344 16 6 0.000000370 -0.000001752 -0.000001237 17 6 -0.000000344 -0.000002800 -0.000001764 18 6 -0.000000055 -0.000001640 -0.000000979 19 6 -0.000000027 0.000001157 0.000000763 20 6 -0.000000066 -0.000000868 -0.000000634 21 6 -0.000000843 -0.000001368 -0.000000753 22 6 -0.000000948 -0.000000665 -0.000000237 23 6 0.000000037 0.000000399 0.000000325 24 6 0.000000758 0.000000953 0.000000378 25 6 0.000000667 0.000000333 -0.000000003 26 6 0.000000592 0.000000328 0.000000046 27 6 0.000001265 0.000001501 0.000000728 28 6 0.000001624 0.000001925 0.000000842 29 6 0.000001273 0.000001194 0.000000485 30 6 0.000000545 0.000000024 -0.000000077 31 6 0.000000258 -0.000000396 -0.000000349 32 1 -0.000003171 0.000003137 0.000002873 33 1 -0.000002328 0.000000873 0.000001161 34 1 0.000000590 0.000000495 0.000000149 35 1 0.000000416 -0.000001995 -0.000001421 36 1 -0.000000817 -0.000003468 -0.000002141 37 1 -0.000001456 -0.000002290 -0.000001136 38 1 -0.000001442 -0.000001100 -0.000000353 39 1 0.000001379 0.000001846 0.000000885 40 1 0.000001361 0.000000648 0.000000123 41 1 0.000001597 0.000002093 0.000001008 42 1 0.000001567 0.000001550 0.000000638 43 1 0.000000274 -0.000000577 -0.000000443 44 1 -0.000001892 -0.000001031 -0.000000194 45 1 -0.000001804 -0.000000720 -0.000000021 46 1 0.000002897 -0.000000345 -0.000000920 47 1 0.000002906 -0.000001895 -0.000001960 48 1 0.000002789 -0.000000821 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003468 RMS 0.000001451 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 0.000000027 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= 5.14D-11 DEPred=-6.28D-12 R=-8.19D+00 Trust test=-8.19D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.24926131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.106033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023376 10.794026 2.825017 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151010 5.101072 6 7 0 2.099160 10.864260 5.943962 7 7 0 2.720109 12.465429 4.470021 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815259 4.274199 11.918044 10 6 0 3.051926 11.679435 5.526757 11 6 0 1.474358 12.097750 4.227886 12 6 0 -0.145478 10.401978 5.141274 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387692 8.318530 4.368461 15 6 0 -1.373737 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762693 19 6 0 3.017581 4.745696 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051706 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036348 5.324093 10.351617 24 6 0 2.254310 5.359003 8.967169 25 6 0 1.297614 5.920758 8.135309 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341935 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125780 30 6 0 -0.760672 10.930798 0.851131 31 6 0 -0.902509 10.449401 2.143534 32 1 0 4.019781 11.711745 6.008375 33 1 0 0.825631 12.483189 3.454278 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985690 6.857058 10.482779 38 1 0 0.698367 5.840189 11.965565 39 1 0 3.167649 4.944075 8.553198 40 1 0 1.457877 5.943475 7.062756 41 1 0 1.969171 8.714697 2.472975 42 1 0 0.530391 10.966642 -0.887197 43 1 0 -1.543317 11.551546 0.427777 44 1 0 -0.972224 11.058492 4.867398 45 1 0 -0.283422 10.075676 6.173362 46 1 0 -0.493028 6.482795 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409095 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869597 5.494340 2.822013 0.000000 6 N 5.903549 5.169918 6.066643 3.049076 1.349048 7 N 7.600614 5.291528 5.338548 4.400525 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341736 9 N 9.345731 12.620655 13.038712 8.928113 10.060443 10 C 7.186173 5.817390 5.932488 3.982870 2.080086 11 C 6.561674 3.987717 5.025051 3.737048 1.345318 12 C 4.052625 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744855 3.805212 5.650133 2.943413 5.023781 16 C 1.736077 4.198233 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866506 18 C 2.542094 6.307698 8.759632 4.032416 5.282369 19 C 8.185282 11.505860 12.148090 7.894878 9.063123 20 C 3.980492 7.581794 9.431819 4.690864 5.974308 21 C 4.701271 8.664648 10.770027 6.003689 6.946046 22 C 6.075833 9.885873 11.548670 6.882479 7.847689 23 C 6.760518 10.151416 11.123770 6.684769 7.900953 24 C 6.290486 9.250086 9.833360 5.536752 7.061151 25 C 4.973158 7.935799 8.917144 4.407170 6.050377 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576940 29 C 7.845739 3.620655 2.355084 4.944346 5.053956 30 C 6.922778 2.347202 3.613452 4.795263 4.638893 31 C 5.590266 1.356292 4.072519 3.683150 3.632077 32 H 7.976570 6.891714 6.553115 4.702679 3.121997 33 H 6.739749 3.371362 4.819680 4.225093 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785045 37 H 4.427606 8.672821 11.300093 6.506787 7.189656 38 H 6.778053 10.746999 12.588997 7.901564 8.687695 39 H 7.115989 9.694365 9.672129 5.731787 7.401217 40 H 4.910688 7.321570 7.925044 3.572334 5.577202 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509107 2.598153 5.988992 6.016780 43 H 7.363399 2.559503 4.513597 5.765325 5.376940 44 H 4.115159 2.312181 6.119312 3.364116 2.073144 45 H 3.468121 3.841208 6.736670 2.722466 2.044615 46 H 4.222895 4.648064 5.540260 2.598877 5.137939 47 H 3.519451 4.381915 6.627880 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373325 0.000000 9 N 9.058894 11.125136 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811664 0.000000 11 C 2.203812 1.321254 5.611515 11.217232 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270818 4.339003 2.937753 9.936380 4.233195 14 C 4.595768 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329807 6.703239 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975134 7.989156 2.304894 7.760506 7.295625 18 C 5.184265 7.302430 1.376093 6.856753 6.486262 19 C 8.127966 10.255587 6.472094 1.163149 8.968481 20 C 5.548386 7.778877 2.454813 5.389979 6.765630 21 C 6.433619 8.692760 3.724315 4.831485 7.614255 22 C 7.146332 9.399252 4.867689 3.508779 8.213951 23 C 7.079889 9.276820 5.075494 2.592391 8.043696 24 C 6.282652 8.422743 4.238721 3.510132 7.240199 25 C 5.466507 7.634825 2.858026 4.833092 6.560832 26 C 3.970477 4.236542 4.396730 11.259697 4.553494 27 C 4.302736 4.256871 5.161151 11.412799 4.605520 28 C 5.370636 4.787569 6.516201 12.722896 5.422546 29 C 6.071524 5.271226 7.188680 13.818819 6.119108 30 C 5.841232 5.250456 6.664542 13.701315 6.079296 31 C 4.860594 4.753974 5.332191 12.487254 5.347591 32 H 2.100277 2.150284 6.310792 9.501742 1.081547 33 H 3.231305 2.149673 6.098004 12.163911 3.146042 34 H 3.220334 4.959850 1.883495 8.088091 4.327515 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837854 8.880972 3.348658 7.721341 8.147736 37 H 6.795206 9.018871 4.065621 5.637397 8.007485 38 H 7.966380 10.206098 5.828414 3.488495 9.005236 39 H 6.557314 8.569912 4.881160 3.491465 7.384971 40 H 5.086951 7.131016 2.510437 5.649563 6.148293 41 H 4.084760 4.315100 4.907274 10.598839 4.391766 42 H 7.009725 5.978378 8.265160 14.817332 6.928565 43 H 6.645923 5.945731 7.426261 14.618494 6.865290 44 H 3.260385 3.971234 4.055449 10.893036 4.124816 45 H 2.520156 4.199225 2.741642 9.135519 3.756952 46 H 5.585001 6.840567 2.961151 9.583722 6.565429 47 H 6.613384 7.834643 3.474054 10.542409 7.680087 48 H 6.031489 6.810634 4.159028 11.274092 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731511 4.782191 3.914760 4.692838 18 C 6.609502 4.329697 4.227929 3.662465 4.346791 19 C 10.259315 8.881904 8.854028 8.890794 9.230501 20 C 7.305627 5.296643 5.227193 4.916818 5.465515 21 C 8.280685 6.320725 6.463670 6.130271 6.765419 22 C 9.149058 7.396782 7.524677 7.324618 7.873632 23 C 9.148680 7.595588 7.557667 7.515907 7.905022 24 C 8.275255 6.769642 6.534994 6.570471 6.833008 25 C 7.311253 5.579256 5.285947 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699758 29 C 4.498677 5.047431 4.346545 5.135824 5.140766 30 C 4.214216 4.366170 3.844328 4.425914 4.669255 31 C 3.565260 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519120 4.804052 5.818808 34 H 4.338186 2.656878 1.921419 2.480038 3.058312 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522932 6.465608 6.754539 6.299396 7.053925 38 H 9.981528 8.251845 8.484843 8.258923 8.859732 39 H 8.529397 7.239249 6.882675 7.046282 7.166819 40 H 6.775829 5.112835 4.579427 4.582289 4.737598 41 H 3.843124 3.799799 2.721869 3.875351 3.838897 42 H 5.323021 6.092462 5.430839 6.189788 6.112516 43 H 4.883189 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742783 7.899968 7.000939 8.754361 7.067404 33 H 5.678765 7.567943 7.152583 11.175945 7.999193 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762132 8.637901 13.545659 9.826044 44 H 3.364405 5.084672 4.956134 9.801100 6.064947 45 H 2.554751 3.868033 3.482116 8.045067 4.412431 46 H 2.756353 4.800022 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422269 9.434097 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002739 8.953858 7.854229 6.653593 27 C 8.631967 9.526700 9.276599 8.065694 6.996286 28 C 10.018283 10.911249 10.636136 9.404697 8.362124 29 C 10.782679 11.776747 11.628587 10.451179 9.325319 30 C 10.267717 11.364900 11.380585 10.295877 9.077241 31 C 8.911588 10.035207 10.113273 9.079628 7.826271 32 H 7.823555 8.251848 7.974952 7.226941 6.743113 33 H 9.005255 9.959599 10.014579 9.120697 8.074672 34 H 5.036436 5.925836 5.772512 4.664968 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289404 4.289697 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577512 7.315500 6.349733 42 H 11.861386 12.843078 12.665591 11.468480 10.366059 43 H 11.001880 12.151925 12.250624 11.211190 9.959052 44 H 7.010634 8.165490 8.485959 7.726760 6.498285 45 H 5.331491 6.429966 6.739191 6.040898 4.859244 46 H 6.417607 7.396499 7.258848 6.092117 4.864801 47 H 6.812391 7.961403 8.093384 7.110753 5.799129 48 H 7.819728 8.912243 8.891409 7.766872 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430772 6.214701 7.003707 7.075293 33 H 3.018906 3.481521 3.849925 3.845894 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273255 9.076826 10.449935 11.100019 10.460145 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080995 8.106297 9.389798 10.528996 10.516387 40 H 5.844087 6.074358 7.418304 8.428355 8.269198 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686412 4.788436 5.494095 5.260591 47 H 4.010217 4.749823 5.681562 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954915 4.911321 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826835 8.702817 8.494187 5.181380 5.218364 37 H 9.080465 8.285107 9.183358 5.565414 6.814443 38 H 10.967220 8.999726 10.797576 6.948136 8.936906 39 H 9.378624 7.280357 9.397993 4.963879 8.061433 40 H 7.076265 6.399063 7.495913 2.707372 5.603930 41 H 3.371094 5.068170 4.058592 3.174318 4.530464 42 H 3.392060 7.764015 4.608197 6.933762 6.070016 43 H 2.137565 7.881421 3.954691 6.553470 4.571053 44 H 2.792004 5.162236 2.694245 3.639105 2.571643 45 H 4.094197 4.606680 3.797306 2.549808 3.052569 46 H 4.261731 7.299518 6.146606 2.623856 3.063630 47 H 4.435728 8.523278 6.748378 3.873244 2.518946 48 H 3.082649 7.767277 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325103 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303317 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737218 9.999350 7.254174 5.385831 42 H 11.086352 12.184561 13.838432 11.504237 9.449559 43 H 9.710698 11.110906 13.067720 11.483655 9.191331 44 H 5.971072 7.013183 8.966913 8.252863 6.073581 45 H 4.767252 5.424367 7.242436 6.626223 4.571458 46 H 5.816236 6.863620 8.427882 6.311735 3.970339 47 H 5.433840 7.013329 8.901906 7.516228 5.117631 48 H 6.732682 8.112856 9.909472 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524540 6.458492 6.095851 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917783 4.842365 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371491789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827582162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3502 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000003228 -0.000002124 2 9 -0.000000481 -0.000001519 -0.000000897 3 9 0.000002290 0.000003059 0.000001468 4 8 0.000000663 0.000000888 0.000000375 5 7 -0.000002031 0.000000724 0.000001025 6 7 -0.000002388 0.000001442 0.000001468 7 7 -0.000002853 0.000002374 0.000002139 8 7 0.000000374 -0.000000961 -0.000000882 9 7 -0.000000081 0.000001735 0.000001073 10 6 -0.000002924 0.000002369 0.000002384 11 6 -0.000002496 0.000001276 0.000001527 12 6 -0.000001484 -0.000000403 0.000000130 13 6 0.000000188 -0.000000090 -0.000000088 14 6 0.000000793 -0.000001347 -0.000000949 15 6 0.000002465 -0.000001072 -0.000001287 16 6 0.000000357 -0.000001679 -0.000001240 17 6 -0.000000521 -0.000002818 -0.000001762 18 6 -0.000000026 -0.000001552 -0.000001005 19 6 0.000000089 0.000001044 0.000000862 20 6 -0.000000031 -0.000000899 -0.000000569 21 6 -0.000000825 -0.000001377 -0.000000632 22 6 -0.000000778 -0.000000725 -0.000000275 23 6 -0.000000142 0.000000520 0.000000238 24 6 0.000000736 0.000000937 0.000000446 25 6 0.000000814 0.000000220 0.000000004 26 6 0.000000608 0.000000323 0.000000124 27 6 0.000001356 0.000001510 0.000000622 28 6 0.000001633 0.000001926 0.000000877 29 6 0.000001311 0.000001185 0.000000486 30 6 0.000000606 0.000000030 -0.000000179 31 6 0.000000199 -0.000000345 -0.000000295 32 1 -0.000003122 0.000003161 0.000002846 33 1 -0.000002334 0.000000871 0.000001142 34 1 0.000000562 0.000000486 0.000000206 35 1 0.000000410 -0.000002007 -0.000001425 36 1 -0.000000803 -0.000003505 -0.000002078 37 1 -0.000001491 -0.000002229 -0.000001134 38 1 -0.000001436 -0.000001074 -0.000000371 39 1 0.000001346 0.000001836 0.000000895 40 1 0.000001335 0.000000648 0.000000077 41 1 0.000001575 0.000002099 0.000001000 42 1 0.000001554 0.000001545 0.000000657 43 1 0.000000266 -0.000000577 -0.000000448 44 1 -0.000001906 -0.000001034 -0.000000232 45 1 -0.000001783 -0.000000691 -0.000000041 46 1 0.000002860 -0.000000341 -0.000000937 47 1 0.000002903 -0.000001910 -0.000001979 48 1 0.000002788 -0.000000829 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003505 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000027 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= -3.77D-11 DEPred=-4.11D-12 R= 9.19D+00 Trust test= 9.19D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.10132116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 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0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.381896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980037 6.701042 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453635 9.489756 0.045728 4 8 0 1.048728 8.394752 4.496552 5 7 0 1.085626 11.151009 5.101073 6 7 0 2.099159 10.864259 5.943959 7 7 0 2.720099 12.465437 4.470024 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815259 4.274199 11.918043 10 6 0 3.051921 11.679438 5.526756 11 6 0 1.474349 12.097755 4.227891 12 6 0 -0.145480 10.401975 5.141275 13 6 0 -0.085827 9.166863 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373735 7.096054 3.443589 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017581 4.745695 11.214966 20 6 0 0.113073 6.454864 8.663754 21 6 0 -0.089181 6.422544 10.051707 22 6 0 0.858103 5.860035 10.892432 23 6 0 2.036348 5.324092 10.351616 24 6 0 2.254300 5.358982 8.967165 25 6 0 1.297604 5.920737 8.135306 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809635 0.732622 29 6 0 0.382604 10.608167 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711749 6.008372 33 1 0 0.825619 12.483195 3.454286 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244081 8.951519 4.121464 36 1 0 -2.739453 7.102572 8.976083 37 1 0 -0.985672 6.857093 10.482780 38 1 0 0.698385 5.840225 11.965567 39 1 0 3.167631 4.944039 8.553193 40 1 0 1.457860 5.943440 7.062751 41 1 0 1.969174 8.714701 2.472978 42 1 0 0.530397 10.966648 -0.887193 43 1 0 -1.543314 11.551547 0.427777 44 1 0 -0.972227 11.058487 4.867400 45 1 0 -0.283423 10.075672 6.173363 46 1 0 -0.493025 6.482792 3.647101 47 1 0 -2.268686 6.487752 3.597695 48 1 0 -1.344299 7.409092 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869596 5.494336 2.822014 0.000000 6 N 5.903548 5.169916 6.066633 3.049074 1.349048 7 N 7.600611 5.291525 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341737 9 N 9.345731 12.620654 13.038709 8.928112 10.060442 10 C 7.186172 5.817388 5.932480 3.982871 2.080086 11 C 6.561669 3.987714 5.025053 3.737053 1.345318 12 C 4.052621 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805212 5.650136 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297664 9.523104 4.945673 5.866503 18 C 2.542094 6.307697 8.759632 4.032415 5.282367 19 C 8.185282 11.505859 12.148087 7.894877 9.063122 20 C 3.980492 7.581793 9.431818 4.690862 5.974307 21 C 4.701271 8.664641 10.770020 6.003681 6.946030 22 C 6.075834 9.885867 11.548662 6.882471 7.847676 23 C 6.760517 10.151415 11.123768 6.684767 7.900952 24 C 6.290485 9.250091 9.833365 5.536758 7.061165 25 C 4.973157 7.935805 8.917150 4.407177 6.050392 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356292 4.072519 3.683150 3.632075 32 H 7.976570 6.891711 6.553104 4.702680 3.121996 33 H 6.739742 3.371359 4.819687 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216574 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209383 10.602738 6.007183 6.785041 37 H 4.427606 8.672808 11.300080 6.506773 7.189629 38 H 6.778054 10.746989 12.588985 7.901553 8.687673 39 H 7.115988 9.694374 9.672140 5.731798 7.401240 40 H 4.910686 7.321582 7.925058 3.572351 5.577232 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115153 2.312183 6.119312 3.364116 2.073144 45 H 3.468118 3.841210 6.736668 2.722465 2.044616 46 H 4.222896 4.648065 5.540264 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930628 5.937805 48 H 4.645586 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410624 6.373328 0.000000 9 N 9.058895 11.125140 7.617773 0.000000 10 C 1.321489 1.358154 5.688584 9.811667 0.000000 11 C 2.203812 1.321254 5.611517 11.217234 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233195 14 C 4.595768 5.837905 2.467769 10.021153 5.687490 15 C 5.701947 6.829591 3.157885 10.329806 6.703240 16 C 4.697467 6.389790 1.303871 8.880534 5.955005 17 C 5.975133 7.989154 2.304894 7.760506 7.295624 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127966 10.255591 6.472094 1.163149 8.968484 20 C 5.548386 7.778879 2.454813 5.389979 6.765632 21 C 6.433604 8.692744 3.724313 4.831485 7.614240 22 C 7.146318 9.399239 4.867688 3.508779 8.213938 23 C 7.079890 9.276823 5.075493 2.592391 8.043699 24 C 6.282668 8.422764 4.238722 3.510132 7.240220 25 C 5.466525 7.634846 2.858028 4.833092 6.560854 26 C 3.970472 4.236542 4.396730 11.259695 4.553490 27 C 4.302728 4.256870 5.161151 11.412796 4.605515 28 C 5.370628 4.787566 6.516201 12.722893 5.422538 29 C 6.071517 5.271221 7.188680 13.818816 6.119100 30 C 5.841227 5.250451 6.664542 13.701313 6.079289 31 C 4.860590 4.753971 5.332191 12.487252 5.347587 32 H 2.100277 2.150284 6.310796 9.501747 1.081547 33 H 3.231305 2.149673 6.098005 12.163912 3.146042 34 H 3.220334 4.959855 1.883494 8.088089 4.327518 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837853 8.880969 3.348658 7.721339 8.147735 37 H 6.795179 9.018841 4.065617 5.637398 8.007456 38 H 7.966358 10.206074 5.828412 3.488495 9.005212 39 H 6.557343 8.569947 4.881162 3.491464 7.385006 40 H 5.086985 7.131054 2.510440 5.649563 6.148332 41 H 4.084753 4.315102 4.907274 10.598837 4.391761 42 H 7.009717 5.978372 8.265160 14.817330 6.928556 43 H 6.645919 5.945725 7.426262 14.618492 6.865284 44 H 3.260386 3.971233 4.055447 10.893033 4.124815 45 H 2.520157 4.199225 2.741642 9.135515 3.756952 46 H 5.585000 6.840571 2.961149 9.583720 6.565430 47 H 6.613383 7.834645 3.474054 10.542409 7.680088 48 H 6.031486 6.810635 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609500 4.329694 4.227928 3.662465 4.346791 19 C 10.259316 8.881901 8.854026 8.890793 9.230500 20 C 7.305627 5.296640 5.227191 4.916818 5.465514 21 C 8.280669 6.320710 6.463661 6.130268 6.765420 22 C 9.149045 7.396770 7.524669 7.324616 7.873633 23 C 9.148681 7.595586 7.557665 7.515907 7.905020 24 C 8.275271 6.769650 6.534999 6.570472 6.833004 25 C 7.311271 5.579265 5.285954 5.210503 5.525362 26 C 3.187477 2.502561 1.520227 2.534745 3.002296 27 C 3.547435 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690363 3.804121 4.784726 4.699760 29 C 4.498675 5.047430 4.346545 5.135826 5.140769 30 C 4.214214 4.366170 3.844328 4.425915 4.669257 31 C 3.565258 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519123 4.804053 5.818811 34 H 4.338191 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685113 5.841078 4.953383 5.698571 37 H 8.522903 6.465585 6.754525 6.299391 7.053928 38 H 9.981505 8.251826 8.484832 8.258919 8.859734 39 H 8.529426 7.239265 6.882685 7.046285 7.166814 40 H 6.775862 5.112856 4.579442 4.582292 4.737592 41 H 3.843128 3.799798 2.721869 3.875352 3.838899 42 H 5.323020 6.092462 5.430840 6.189789 6.112519 43 H 4.883186 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717118 1.402984 22 C 5.971996 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216407 6.519828 10.428447 7.313931 28 C 6.130064 8.517350 7.879108 11.761411 8.698705 29 C 6.577019 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046242 31 C 4.513044 6.827968 6.574226 11.410093 7.713689 32 H 6.742785 7.899969 7.000941 8.754366 7.067407 33 H 5.678764 7.567938 7.152580 11.175946 7.999192 34 H 2.422469 4.141950 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941766 37 H 4.824613 2.747243 2.727792 4.584772 2.162842 38 H 6.863006 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762131 8.637900 13.545657 9.826043 44 H 3.364402 5.084666 4.956130 9.801097 6.064943 45 H 2.554750 3.868029 3.482112 8.045063 4.412427 46 H 2.756352 4.800023 4.171414 8.521411 5.053212 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435149 5.727512 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953856 7.854233 6.653599 27 C 8.631959 9.526693 9.276597 8.065699 6.996293 28 C 10.018275 10.911241 10.636134 9.404702 8.362130 29 C 10.782671 11.776740 11.628585 10.451184 9.325325 30 C 10.267709 11.364893 11.380583 10.295882 9.077246 31 C 8.911580 10.035200 10.113272 9.079633 7.826277 32 H 7.823541 8.251836 7.974957 7.226965 6.743137 33 H 9.005238 9.959585 10.014579 9.120712 8.074687 34 H 5.036428 5.925829 5.772510 4.664973 3.476288 35 H 6.797580 8.063922 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278576 5.289401 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959397 8.577510 7.315505 6.349739 42 H 11.861378 12.843070 12.665589 11.468485 10.366065 43 H 11.001872 12.151918 12.250623 11.211195 9.959058 44 H 7.010619 8.165477 8.485955 7.726766 6.498293 45 H 5.331475 6.429952 6.739188 6.040905 4.859254 46 H 6.417609 7.396499 7.258846 6.092112 4.864796 47 H 6.812398 7.961408 8.093384 7.110748 5.799124 48 H 7.819728 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214692 7.003698 7.075286 33 H 3.018911 3.481529 3.849931 3.845898 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197051 37 H 8.273241 9.076813 10.449921 11.100006 10.460132 38 H 9.978300 10.545610 11.931028 12.767674 12.311518 39 H 8.081005 8.106308 9.389809 10.529006 10.516396 40 H 5.844101 6.074373 7.418317 8.428368 8.269210 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023862 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954918 4.911326 0.000000 35 H 2.820580 7.100367 4.726618 3.485012 0.000000 36 H 7.826835 8.702817 8.494180 5.181379 5.218364 37 H 9.080452 8.285079 9.183329 5.565402 6.814438 38 H 10.967210 8.999702 10.797553 6.948126 8.936902 39 H 9.378633 7.280397 9.398019 4.963889 8.061436 40 H 7.076278 6.399104 7.495942 2.707389 5.603934 41 H 3.371094 5.068164 4.058600 3.174318 4.530464 42 H 3.392060 7.764004 4.608200 6.933762 6.070017 43 H 2.137565 7.881414 3.954689 6.553470 4.571054 44 H 2.792004 5.162236 2.694241 3.639104 2.571643 45 H 4.094198 4.606681 3.797305 2.549807 3.052571 46 H 4.261733 7.299519 6.146612 2.623855 3.063630 47 H 4.435729 8.523279 6.748380 3.873244 2.518946 48 H 3.082651 7.767274 5.619041 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737205 9.999338 7.254185 5.385846 42 H 11.086352 12.184547 13.838420 11.504248 9.449572 43 H 9.710698 11.110893 13.067709 11.483665 9.191343 44 H 5.971066 7.013158 8.966894 8.252877 6.073598 45 H 4.767247 5.424341 7.242416 6.626238 4.571479 46 H 5.816237 6.863623 8.427884 6.311728 3.970330 47 H 5.433845 7.013340 8.901914 7.516220 5.117620 48 H 6.732685 8.112857 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917782 4.842366 48 H 3.562239 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372554492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828644791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2499 510. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003209 -0.000002035 2 9 -0.000000456 -0.000001522 -0.000000883 3 9 0.000002340 0.000003046 0.000001451 4 8 0.000000706 0.000000810 0.000000407 5 7 -0.000002215 0.000000786 0.000000989 6 7 -0.000002325 0.000001488 0.000001631 7 7 -0.000002991 0.000002319 0.000002321 8 7 0.000000492 -0.000001012 -0.000000634 9 7 0.000000035 0.000001643 0.000001179 10 6 -0.000002778 0.000002383 0.000002201 11 6 -0.000002366 0.000001264 0.000001369 12 6 -0.000001474 -0.000000327 0.000000112 13 6 0.000000141 -0.000000104 -0.000000118 14 6 0.000000860 -0.000001239 -0.000001141 15 6 0.000002438 -0.000001092 -0.000001342 16 6 0.000000396 -0.000001759 -0.000001195 17 6 -0.000000320 -0.000002814 -0.000001766 18 6 -0.000000049 -0.000001609 -0.000001068 19 6 -0.000000187 0.000001246 0.000000620 20 6 -0.000000073 -0.000000867 -0.000000627 21 6 -0.000000818 -0.000001381 -0.000000744 22 6 -0.000000827 -0.000000723 -0.000000274 23 6 0.000000050 0.000000395 0.000000356 24 6 0.000000748 0.000000949 0.000000490 25 6 0.000000692 0.000000313 0.000000021 26 6 0.000000579 0.000000333 0.000000048 27 6 0.000001267 0.000001505 0.000000720 28 6 0.000001641 0.000001914 0.000000852 29 6 0.000001271 0.000001198 0.000000480 30 6 0.000000549 0.000000027 -0.000000087 31 6 0.000000260 -0.000000398 -0.000000329 32 1 -0.000003167 0.000003144 0.000002863 33 1 -0.000002326 0.000000867 0.000001159 34 1 0.000000576 0.000000486 0.000000170 35 1 0.000000403 -0.000001986 -0.000001426 36 1 -0.000000813 -0.000003470 -0.000002143 37 1 -0.000001470 -0.000002289 -0.000001138 38 1 -0.000001453 -0.000001103 -0.000000380 39 1 0.000001361 0.000001864 0.000000887 40 1 0.000001359 0.000000659 0.000000122 41 1 0.000001591 0.000002095 0.000001005 42 1 0.000001565 0.000001550 0.000000636 43 1 0.000000272 -0.000000576 -0.000000444 44 1 -0.000001902 -0.000001025 -0.000000202 45 1 -0.000001802 -0.000000718 -0.000000018 46 1 0.000002890 -0.000000342 -0.000000919 47 1 0.000002896 -0.000001901 -0.000001960 48 1 0.000002788 -0.000000820 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003470 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 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= 5.09D-11 DEPred=-3.38D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.02109723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 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3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 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-0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-7.128195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701044 2 9 0 -2.023375 10.794028 2.825017 3 9 0 2.453626 9.489744 0.045721 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085632 11.151010 5.101072 6 7 0 2.099160 10.864261 5.943963 7 7 0 2.720113 12.465425 4.470019 8 7 0 -0.528353 7.361665 6.474602 9 7 0 3.815260 4.274200 11.918044 10 6 0 3.051928 11.679433 5.526757 11 6 0 1.474362 12.097748 4.227884 12 6 0 -0.145477 10.401979 5.141273 13 6 0 -0.085827 9.166867 4.199561 14 6 0 -1.387692 8.318531 4.368462 15 6 0 -1.373739 7.096059 3.443592 16 6 0 -1.518341 7.871266 5.796140 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017582 4.745697 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089195 6.422516 10.051706 22 6 0 0.858089 5.860007 10.892431 23 6 0 2.036349 5.324093 10.351617 24 6 0 2.254315 5.359013 8.967170 25 6 0 1.297618 5.920768 8.135310 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329742 2.026557 28 6 0 1.341933 9.809627 0.732617 29 6 0 0.382598 10.608160 0.125778 30 6 0 -0.760672 10.930797 0.851130 31 6 0 -0.902509 10.449402 2.143534 32 1 0 4.019782 11.711743 6.008377 33 1 0 0.825637 12.483186 3.454274 34 1 0 0.860967 7.951815 5.348073 35 1 0 -2.244081 8.951526 4.121468 36 1 0 -2.739456 7.102570 8.976082 37 1 0 -0.985698 6.857040 10.482778 38 1 0 0.698359 5.840173 11.965563 39 1 0 3.167658 4.944093 8.553200 40 1 0 1.457886 5.943492 7.062758 41 1 0 1.969169 8.714695 2.472975 42 1 0 0.530389 10.966638 -0.887198 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972223 11.058494 4.867398 45 1 0 -0.283422 10.075678 6.173362 46 1 0 -0.493029 6.482797 3.647101 47 1 0 -2.268691 6.487757 3.597702 48 1 0 -1.344307 7.409096 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869598 5.494341 2.822012 0.000000 6 N 5.903550 5.169918 6.066647 3.049077 1.349048 7 N 7.600616 5.291529 5.338549 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341735 9 N 9.345731 12.620656 13.038711 8.928114 10.060442 10 C 7.186174 5.817391 5.932492 3.982869 2.080086 11 C 6.561677 3.987717 5.025050 3.737045 1.345318 12 C 4.052628 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744854 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245058 17 C 1.715362 6.297667 9.523104 4.945674 5.866508 18 C 2.542094 6.307699 8.759632 4.032416 5.282370 19 C 8.185282 11.505860 12.148089 7.894878 9.063122 20 C 3.980493 7.581795 9.431818 4.690864 5.974309 21 C 4.701271 8.664652 10.770030 6.003693 6.946053 22 C 6.075833 9.885877 11.548673 6.882482 7.847696 23 C 6.760518 10.151416 11.123770 6.684770 7.900952 24 C 6.290486 9.250084 9.833357 5.536749 7.061145 25 C 4.973159 7.935797 8.917141 4.407167 6.050370 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638894 31 C 5.590267 1.356292 4.072519 3.683150 3.632078 32 H 7.976571 6.891715 6.553120 4.702679 3.121997 33 H 6.739752 3.371363 4.819676 4.225090 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209385 10.602738 6.007185 6.785047 37 H 4.427605 8.672828 11.300099 6.506793 7.189669 38 H 6.778052 10.747004 12.589002 7.901568 8.687705 39 H 7.115990 9.694361 9.672123 5.731781 7.401205 40 H 4.910689 7.321565 7.925036 3.572325 5.577188 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363400 2.559503 4.513597 5.765325 5.376941 44 H 4.115162 2.312181 6.119312 3.364116 2.073144 45 H 3.468123 3.841208 6.736671 2.722465 2.044615 46 H 4.222894 4.648064 5.540257 2.598877 5.137939 47 H 3.519449 4.381916 6.627878 3.930628 5.937805 48 H 4.645582 3.478846 4.927513 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373324 0.000000 9 N 9.058893 11.125134 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811661 0.000000 11 C 2.203812 1.321254 5.611514 11.217230 2.085850 12 C 2.428252 3.594440 3.341836 9.957999 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233196 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701950 6.829588 3.157886 10.329808 6.703239 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975135 7.989158 2.304894 7.760506 7.295626 18 C 5.184265 7.302430 1.376093 6.856753 6.486262 19 C 8.127965 10.255585 6.472094 1.163149 8.968478 20 C 5.548386 7.778877 2.454813 5.389979 6.765629 21 C 6.433626 8.692767 3.724316 4.831485 7.614262 22 C 7.146338 9.399259 4.867690 3.508779 8.213957 23 C 7.079888 9.276818 5.075494 2.592391 8.043694 24 C 6.282643 8.422733 4.238720 3.510132 7.240188 25 C 5.466498 7.634815 2.858025 4.833092 6.560821 26 C 3.970479 4.236542 4.396730 11.259698 4.553495 27 C 4.302739 4.256871 5.161151 11.412799 4.605523 28 C 5.370640 4.787570 6.516201 12.722896 5.422549 29 C 6.071528 5.271228 7.188680 13.818819 6.119111 30 C 5.841234 5.250458 6.664542 13.701315 6.079298 31 C 4.860595 4.753975 5.332191 12.487254 5.347593 32 H 2.100277 2.150284 6.310790 9.501738 1.081547 33 H 3.231305 2.149673 6.098003 12.163910 3.146042 34 H 3.220334 4.959847 1.883495 8.088091 4.327513 35 H 5.083678 6.091978 3.317924 10.926097 6.120786 36 H 6.837855 8.880975 3.348658 7.721341 8.147738 37 H 6.795219 9.018885 4.065622 5.637397 8.007498 38 H 7.966391 10.206109 5.828415 3.488495 9.005247 39 H 6.557300 8.569895 4.881159 3.491465 7.384954 40 H 5.086934 7.130998 2.510435 5.649563 6.148275 41 H 4.084764 4.315099 4.907273 10.598839 4.391768 42 H 7.009728 5.978380 8.265160 14.817332 6.928568 43 H 6.645925 5.945733 7.426262 14.618494 6.865293 44 H 3.260385 3.971235 4.055449 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840565 2.961151 9.583723 6.565428 47 H 6.613384 7.834642 3.474054 10.542409 7.680087 48 H 6.031491 6.810634 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782191 3.914760 4.692837 18 C 6.609502 4.329699 4.227930 3.662465 4.346791 19 C 10.259313 8.881905 8.854028 8.890794 9.230502 20 C 7.305627 5.296645 5.227194 4.916818 5.465515 21 C 8.280693 6.320732 6.463674 6.130272 6.765418 22 C 9.149065 7.396788 7.524680 7.324619 7.873632 23 C 9.148679 7.595589 7.557668 7.515908 7.905022 24 C 8.275246 6.769638 6.534991 6.570471 6.833009 25 C 7.311245 5.579251 5.285944 5.210500 5.525367 26 C 3.187475 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699756 29 C 4.498677 5.047431 4.346545 5.135824 5.140764 30 C 4.214217 4.366170 3.844328 4.425913 4.669254 31 C 3.565260 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519118 4.804051 5.818806 34 H 4.338184 2.656878 1.921419 2.480038 3.058313 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698567 37 H 8.522946 6.465620 6.754546 6.299398 7.053924 38 H 9.981538 8.251853 8.484848 8.258924 8.859731 39 H 8.529383 7.239242 6.882670 7.046281 7.166821 40 H 6.775813 5.112825 4.579420 4.582287 4.737602 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323022 6.092463 5.430839 6.189787 6.112515 43 H 4.883191 5.049012 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313933 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934001 12.646731 9.046244 31 C 4.513044 6.827970 6.574228 11.410095 7.713691 32 H 6.742782 7.899968 7.000938 8.754358 7.067402 33 H 5.678765 7.567947 7.152584 11.175943 7.999194 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762133 8.637901 13.545659 9.826045 44 H 3.364406 5.084675 4.956136 9.801101 6.064949 45 H 2.554751 3.868036 3.482117 8.045067 4.412432 46 H 2.756353 4.800021 4.171414 8.521414 5.053213 47 H 2.703748 4.533898 4.422268 9.434097 5.598106 48 H 3.435149 5.727509 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970261 9.002742 8.953859 7.854226 6.653589 27 C 8.631971 9.526703 9.276599 8.065691 6.996283 28 C 10.018286 10.911252 10.636136 9.404694 8.362120 29 C 10.782682 11.776750 11.628587 10.451176 9.325315 30 C 10.267720 11.364903 11.380585 10.295875 9.077238 31 C 8.911592 10.035210 10.113274 9.079626 7.826268 32 H 7.823562 8.251854 7.974949 7.226929 6.743101 33 H 9.005262 9.959605 10.014578 9.120690 8.074664 34 H 5.036439 5.925839 5.772512 4.664965 3.476278 35 H 6.797584 8.063925 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577512 7.315496 6.349729 42 H 11.861389 12.843081 12.665591 11.468477 10.366056 43 H 11.001884 12.151929 12.250625 11.211187 9.959049 44 H 7.010641 8.165496 8.485960 7.726756 6.498281 45 H 5.331498 6.429972 6.739192 6.040894 4.859240 46 H 6.417607 7.396498 7.258849 6.092120 4.864804 47 H 6.812388 7.961400 8.093384 7.110755 5.799132 48 H 7.819727 8.912243 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003711 7.075296 33 H 3.018904 3.481518 3.849921 3.845892 3.420913 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273261 9.076832 10.449941 11.100026 10.460152 38 H 9.978316 10.545626 11.931045 12.767690 12.311534 39 H 8.080990 8.106291 9.389792 10.528990 10.516381 40 H 5.844080 6.074351 7.418296 8.428348 8.269192 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954914 4.911318 0.000000 35 H 2.820579 7.100366 4.726620 3.485011 0.000000 36 H 7.826836 8.702818 8.494191 5.181381 5.218363 37 H 9.080472 8.285121 9.183372 5.565420 6.814446 38 H 10.967225 8.999737 10.797586 6.948140 8.936907 39 H 9.378619 7.280337 9.397979 4.963874 8.061431 40 H 7.076259 6.399043 7.495898 2.707363 5.603928 41 H 3.371094 5.068173 4.058588 3.174318 4.530463 42 H 3.392060 7.764020 4.608196 6.933762 6.070016 43 H 2.137565 7.881424 3.954692 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639105 2.571643 45 H 4.094197 4.606679 3.797307 2.549808 3.052568 46 H 4.261730 7.299518 6.146603 2.623857 3.063630 47 H 4.435728 8.523278 6.748377 3.873244 2.518947 48 H 3.082649 7.767278 5.619035 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325099 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962364 2.478616 0.000000 41 H 8.189048 8.737224 9.999354 7.254168 5.385823 42 H 11.086352 12.184567 13.838437 11.504232 9.449553 43 H 9.710699 11.110913 13.067725 11.483650 9.191326 44 H 5.971075 7.013194 8.966921 8.252856 6.073572 45 H 4.767254 5.424379 7.242444 6.626216 4.571448 46 H 5.816235 6.863618 8.427881 6.311738 3.970343 47 H 5.433838 7.013324 8.901902 7.516232 5.117637 48 H 6.732681 8.112855 9.909471 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503276 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759806 4.397127 47 H 4.917695 6.928892 6.018019 4.917783 4.842364 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371143518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827233922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000003233 -0.000002095 2 9 -0.000000455 -0.000001528 -0.000000915 3 9 0.000002323 0.000003056 0.000001442 4 8 0.000000651 0.000000882 0.000000364 5 7 -0.000002061 0.000000709 0.000000990 6 7 -0.000002369 0.000001406 0.000001469 7 7 -0.000002847 0.000002293 0.000002201 8 7 0.000000397 -0.000000995 -0.000000790 9 7 -0.000000092 0.000001746 0.000001062 10 6 -0.000002895 0.000002464 0.000002343 11 6 -0.000002483 0.000001322 0.000001551 12 6 -0.000001502 -0.000000423 0.000000129 13 6 0.000000248 -0.000000075 -0.000000126 14 6 0.000000791 -0.000001354 -0.000001004 15 6 0.000002476 -0.000001052 -0.000001279 16 6 0.000000377 -0.000001666 -0.000001261 17 6 -0.000000535 -0.000002824 -0.000001734 18 6 -0.000000003 -0.000001539 -0.000001070 19 6 0.000000226 0.000000955 0.000000981 20 6 -0.000000023 -0.000000924 -0.000000481 21 6 -0.000000868 -0.000001334 -0.000000754 22 6 -0.000000909 -0.000000660 -0.000000244 23 6 -0.000000146 0.000000522 0.000000258 24 6 0.000000755 0.000000945 0.000000287 25 6 0.000000715 0.000000263 -0.000000022 26 6 0.000000570 0.000000367 0.000000094 27 6 0.000001318 0.000001519 0.000000662 28 6 0.000001642 0.000001903 0.000000915 29 6 0.000001284 0.000001215 0.000000463 30 6 0.000000585 0.000000021 -0.000000135 31 6 0.000000235 -0.000000377 -0.000000265 32 1 -0.000003146 0.000003153 0.000002840 33 1 -0.000002351 0.000000867 0.000001129 34 1 0.000000557 0.000000487 0.000000220 35 1 0.000000395 -0.000002004 -0.000001418 36 1 -0.000000782 -0.000003504 -0.000002102 37 1 -0.000001452 -0.000002231 -0.000001135 38 1 -0.000001421 -0.000001070 -0.000000326 39 1 0.000001379 0.000001803 0.000000893 40 1 0.000001338 0.000000633 0.000000096 41 1 0.000001579 0.000002100 0.000000994 42 1 0.000001559 0.000001548 0.000000644 43 1 0.000000268 -0.000000576 -0.000000457 44 1 -0.000001900 -0.000001031 -0.000000243 45 1 -0.000001787 -0.000000688 -0.000000019 46 1 0.000002856 -0.000000341 -0.000000936 47 1 0.000002895 -0.000001917 -0.000001980 48 1 0.000002788 -0.000000835 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003504 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000040 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= -5.64D-11 DEPred=-7.13D-12 R= 7.91D+00 Trust test= 7.91D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.32235710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.197663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023377 10.794021 2.825016 3 9 0 2.453637 9.489761 0.045729 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085625 11.151009 5.101073 6 7 0 2.099159 10.864259 5.943957 7 7 0 2.720096 12.465440 4.470025 8 7 0 -0.528353 7.361657 6.474598 9 7 0 3.815258 4.274198 11.918044 10 6 0 3.051919 11.679440 5.526755 11 6 0 1.474346 12.097758 4.227893 12 6 0 -0.145480 10.401973 5.141275 13 6 0 -0.085827 9.166862 4.199560 14 6 0 -1.387691 8.318524 4.368458 15 6 0 -1.373733 7.096052 3.443588 16 6 0 -1.518341 7.871259 5.796137 17 6 0 -2.201461 7.295588 8.058543 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017580 4.745694 11.214966 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089177 6.422553 10.051707 22 6 0 0.858106 5.860044 10.892433 23 6 0 2.036347 5.324091 10.351616 24 6 0 2.254295 5.358972 8.967165 25 6 0 1.297600 5.920728 8.135305 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329749 2.026560 28 6 0 1.341940 9.809637 0.732623 29 6 0 0.382605 10.608169 0.125784 30 6 0 -0.760669 10.930801 0.851133 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019776 11.711752 6.008370 33 1 0 0.825614 12.483198 3.454289 34 1 0 0.860967 7.951810 5.348072 35 1 0 -2.244080 8.951517 4.121462 36 1 0 -2.739452 7.102572 8.976082 37 1 0 -0.985664 6.857110 10.482780 38 1 0 0.698392 5.840240 11.965569 39 1 0 3.167623 4.944022 8.553192 40 1 0 1.457852 5.943424 7.062749 41 1 0 1.969176 8.714703 2.472978 42 1 0 0.530397 10.966652 -0.887192 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972228 11.058485 4.867400 45 1 0 -0.283423 10.075670 6.173363 46 1 0 -0.493023 6.482791 3.647101 47 1 0 -2.268684 6.487750 3.597694 48 1 0 -1.344296 7.409090 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869596 5.494335 2.822014 0.000000 6 N 5.903547 5.169916 6.066630 3.049074 1.349048 7 N 7.600609 5.291524 5.338545 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345730 12.620654 13.038710 8.928112 10.060443 10 C 7.186171 5.817387 5.932477 3.982872 2.080086 11 C 6.561667 3.987713 5.025053 3.737055 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744858 3.805213 5.650137 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297663 9.523105 4.945672 5.866501 18 C 2.542094 6.307695 8.759633 4.032414 5.282366 19 C 8.185281 11.505858 12.148089 7.894877 9.063123 20 C 3.980492 7.581792 9.431818 4.690862 5.974306 21 C 4.701271 8.664637 10.770017 6.003678 6.946023 22 C 6.075833 9.885863 11.548660 6.882469 7.847670 23 C 6.760517 10.151414 11.123769 6.684768 7.900952 24 C 6.290484 9.250093 9.833370 5.536761 7.061171 25 C 4.973157 7.935807 8.917155 4.407181 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356291 4.072519 3.683150 3.632074 32 H 7.976569 6.891710 6.553101 4.702681 3.121996 33 H 6.739739 3.371358 4.819690 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785039 37 H 4.427606 8.672801 11.300075 6.506768 7.189616 38 H 6.778054 10.746984 12.588982 7.901549 8.687664 39 H 7.115987 9.694378 9.672148 5.731804 7.401252 40 H 4.910685 7.321586 7.925066 3.572360 5.577245 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115150 2.312182 6.119311 3.364116 2.073144 45 H 3.468116 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648066 5.540267 2.598877 5.137940 47 H 3.519458 4.381915 6.627884 3.930628 5.937805 48 H 4.645587 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373330 0.000000 9 N 9.058896 11.125143 7.617773 0.000000 10 C 1.321489 1.358154 5.688585 9.811670 0.000000 11 C 2.203812 1.321254 5.611518 11.217235 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233195 14 C 4.595768 5.837905 2.467769 10.021152 5.687490 15 C 5.701947 6.829592 3.157884 10.329805 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975133 7.989152 2.304894 7.760505 7.295623 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127968 10.255594 6.472094 1.163149 8.968487 20 C 5.548387 7.778879 2.454813 5.389979 6.765633 21 C 6.433597 8.692737 3.724312 4.831485 7.614233 22 C 7.146313 9.399233 4.867687 3.508779 8.213933 23 C 7.079891 9.276826 5.075493 2.592392 8.043701 24 C 6.282677 8.422774 4.238722 3.510132 7.240230 25 C 5.466534 7.634856 2.858028 4.833092 6.560864 26 C 3.970471 4.236542 4.396730 11.259696 4.553489 27 C 4.302726 4.256870 5.161152 11.412797 4.605513 28 C 5.370625 4.787565 6.516202 12.722894 5.422536 29 C 6.071514 5.271219 7.188681 13.818817 6.119098 30 C 5.841225 5.250450 6.664542 13.701313 6.079287 31 C 4.860588 4.753970 5.332191 12.487252 5.347585 32 H 2.100277 2.150284 6.310797 9.501751 1.081547 33 H 3.231305 2.149673 6.098006 12.163914 3.146042 34 H 3.220335 4.959857 1.883494 8.088089 4.327520 35 H 5.083679 6.091978 3.317925 10.926096 6.120787 36 H 6.837852 8.880967 3.348658 7.721338 8.147734 37 H 6.795166 9.018828 4.065615 5.637399 8.007443 38 H 7.966348 10.206064 5.828410 3.488496 9.005202 39 H 6.557356 8.569963 4.881163 3.491464 7.385023 40 H 5.087001 7.131071 2.510442 5.649563 6.148350 41 H 4.084750 4.315102 4.907275 10.598838 4.391760 42 H 7.009714 5.978370 8.265161 14.817331 6.928553 43 H 6.645917 5.945723 7.426261 14.618492 6.865282 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756953 46 H 5.585000 6.840573 2.961148 9.583719 6.565431 47 H 6.613383 7.834646 3.474054 10.542409 7.680088 48 H 6.031485 6.810635 4.159026 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158650 4.731505 4.782188 3.914761 4.692841 18 C 6.609499 4.329692 4.227927 3.662465 4.346791 19 C 10.259318 8.881901 8.854026 8.890793 9.230500 20 C 7.305627 5.296639 5.227191 4.916818 5.465514 21 C 8.280662 6.320704 6.463658 6.130267 6.765421 22 C 9.149039 7.396764 7.524666 7.324615 7.873634 23 C 9.148682 7.595585 7.557665 7.515906 7.905020 24 C 8.275279 6.769654 6.535002 6.570473 6.833003 25 C 7.311279 5.579270 5.285957 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690362 3.804121 4.784726 4.699762 29 C 4.498675 5.047430 4.346545 5.135826 5.140770 30 C 4.214213 4.366170 3.844328 4.425915 4.669258 31 C 3.565258 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818813 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685111 5.841077 4.953383 5.698572 37 H 8.522890 6.465574 6.754518 6.299389 7.053929 38 H 9.981495 8.251818 8.484827 8.258918 8.859735 39 H 8.529439 7.239272 6.882690 7.046286 7.166812 40 H 6.775877 5.112866 4.579449 4.582294 4.737589 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323019 6.092461 5.430839 6.189789 6.112520 43 H 4.883185 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207844 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827967 6.574225 11.410093 7.713688 32 H 6.742786 7.899968 7.000942 8.754370 7.067409 33 H 5.678763 7.567935 7.152579 11.175947 7.999191 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765446 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832882 10.571232 43 H 6.508795 8.762130 8.637899 13.545657 9.826042 44 H 3.364401 5.084663 4.956128 9.801096 6.064941 45 H 2.554750 3.868026 3.482110 8.045062 4.412425 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533906 4.422272 9.434098 5.598109 48 H 3.435150 5.727513 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002728 8.953857 7.854237 6.653602 27 C 8.631957 9.526691 9.276598 8.065703 6.996297 28 C 10.018272 10.911239 10.636135 9.404706 8.362134 29 C 10.782668 11.776737 11.628585 10.451187 9.325328 30 C 10.267705 11.364890 11.380583 10.295885 9.077249 31 C 8.911577 10.035197 10.113271 9.079636 7.826279 32 H 7.823534 8.251831 7.974960 7.226977 6.743148 33 H 9.005231 9.959579 10.014580 9.120719 8.074694 34 H 5.036426 5.925827 5.772510 4.664976 3.476292 35 H 6.797579 8.063920 8.384217 7.524798 6.151431 36 H 2.939959 4.261303 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959396 8.577511 7.315509 6.349744 42 H 11.861375 12.843068 12.665590 11.468488 10.366069 43 H 11.001869 12.151915 12.250622 11.211197 9.959060 44 H 7.010612 8.165472 8.485954 7.726769 6.498297 45 H 5.331468 6.429946 6.739186 6.040909 4.859258 46 H 6.417609 7.396500 7.258845 6.092110 4.864794 47 H 6.812400 7.961411 8.093384 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214689 7.003694 7.075283 33 H 3.018912 3.481531 3.849933 3.845899 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197050 37 H 8.273235 9.076807 10.449916 11.100000 10.460125 38 H 9.978296 10.545606 11.931024 12.767669 12.311513 39 H 8.081011 8.106315 9.389816 10.529013 10.516402 40 H 5.844108 6.074381 7.418325 8.428374 8.269216 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684561 6.107403 5.411575 46 H 3.330385 3.686418 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436765 48 H 2.665499 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820579 7.100367 4.726618 3.485012 0.000000 36 H 7.826834 8.702817 8.494176 5.181378 5.218364 37 H 9.080445 8.285066 9.183316 5.565397 6.814435 38 H 10.967205 8.999692 10.797544 6.948123 8.936900 39 H 9.378639 7.280415 9.398031 4.963894 8.061438 40 H 7.076284 6.399123 7.495956 2.707398 5.603936 41 H 3.371094 5.068162 4.058603 3.174319 4.530464 42 H 3.392060 7.764001 4.608201 6.933762 6.070017 43 H 2.137565 7.881412 3.954689 6.553471 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261735 7.299519 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082652 7.767274 5.619043 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737200 9.999335 7.254192 5.385855 42 H 11.086352 12.184541 13.838416 11.504254 9.449579 43 H 9.710697 11.110886 13.067704 11.483670 9.191349 44 H 5.971063 7.013147 8.966886 8.252883 6.073606 45 H 4.767245 5.424329 7.242408 6.626245 4.571488 46 H 5.816238 6.863624 8.427885 6.311725 3.970325 47 H 5.433847 7.013344 8.901918 7.516216 5.117614 48 H 6.732686 8.112857 9.909473 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503276 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372741073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828831346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3453 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3366 637. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000328 -0.000003211 -0.000002032 2 9 -0.000000483 -0.000001512 -0.000000874 3 9 0.000002340 0.000003044 0.000001460 4 8 0.000000715 0.000000792 0.000000442 5 7 -0.000002197 0.000000747 0.000001078 6 7 -0.000002387 0.000001543 0.000001592 7 7 -0.000002923 0.000002380 0.000002363 8 7 0.000000463 -0.000000966 -0.000000752 9 7 0.000000026 0.000001639 0.000001172 10 6 -0.000002759 0.000002336 0.000002176 11 6 -0.000002446 0.000001193 0.000001322 12 6 -0.000001428 -0.000000250 0.000000120 13 6 0.000000064 -0.000000133 -0.000000094 14 6 0.000000859 -0.000001205 -0.000001137 15 6 0.000002416 -0.000001106 -0.000001348 16 6 0.000000419 -0.000001786 -0.000001206 17 6 -0.000000364 -0.000002795 -0.000001758 18 6 -0.000000059 -0.000001623 -0.000001029 19 6 -0.000000227 0.000001285 0.000000586 20 6 -0.000000063 -0.000000865 -0.000000654 21 6 -0.000000811 -0.000001403 -0.000000669 22 6 -0.000000793 -0.000000742 -0.000000277 23 6 0.000000074 0.000000377 0.000000344 24 6 0.000000750 0.000000938 0.000000568 25 6 0.000000737 0.000000308 0.000000010 26 6 0.000000606 0.000000301 0.000000061 27 6 0.000001270 0.000001496 0.000000722 28 6 0.000001619 0.000001939 0.000000823 29 6 0.000001283 0.000001180 0.000000493 30 6 0.000000551 0.000000030 -0.000000095 31 6 0.000000262 -0.000000389 -0.000000364 32 1 -0.000003156 0.000003144 0.000002872 33 1 -0.000002328 0.000000888 0.000001147 34 1 0.000000601 0.000000500 0.000000126 35 1 0.000000420 -0.000001997 -0.000001421 36 1 -0.000000831 -0.000003466 -0.000002132 37 1 -0.000001476 -0.000002286 -0.000001131 38 1 -0.000001450 -0.000001097 -0.000000394 39 1 0.000001345 0.000001869 0.000000887 40 1 0.000001359 0.000000654 0.000000113 41 1 0.000001597 0.000002091 0.000001010 42 1 0.000001567 0.000001548 0.000000642 43 1 0.000000274 -0.000000577 -0.000000439 44 1 -0.000001897 -0.000001036 -0.000000183 45 1 -0.000001805 -0.000000722 -0.000000046 46 1 0.000002899 -0.000000344 -0.000000919 47 1 0.000002908 -0.000001893 -0.000001959 48 1 0.000002789 -0.000000819 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000033 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= 4.23D-11 DEPred=-1.20D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.16796619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 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0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.950924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701044 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453629 9.489747 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151010 5.101073 6 7 0 2.099158 10.864260 5.943964 7 7 0 2.720111 12.465427 4.470022 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815260 4.274200 11.918044 10 6 0 3.051925 11.679433 5.526759 11 6 0 1.474360 12.097749 4.227886 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368461 15 6 0 -1.373738 7.096058 3.443591 16 6 0 -1.518341 7.871265 5.796140 17 6 0 -2.201462 7.295588 8.058545 18 6 0 -0.887475 7.036881 7.762693 19 6 0 3.017582 4.745696 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422523 10.051706 22 6 0 0.858093 5.860015 10.892431 23 6 0 2.036349 5.324093 10.351617 24 6 0 2.254311 5.359005 8.967168 25 6 0 1.297615 5.920760 8.135309 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711743 6.008379 33 1 0 0.825634 12.483187 3.454277 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102572 8.976083 37 1 0 -0.985691 6.857054 10.482779 38 1 0 0.698366 5.840186 11.965564 39 1 0 3.167651 4.944079 8.553197 40 1 0 1.457879 5.943479 7.062756 41 1 0 1.969171 8.714697 2.472975 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867397 45 1 0 -0.283424 10.075677 6.173362 46 1 0 -0.493028 6.482796 3.647101 47 1 0 -2.268690 6.487756 3.597700 48 1 0 -1.344305 7.409095 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869598 5.494340 2.822012 0.000000 6 N 5.903547 5.169918 6.066645 3.049076 1.349048 7 N 7.600614 5.291530 5.338549 4.400523 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620656 13.038711 8.928113 10.060441 10 C 7.186172 5.817392 5.932490 3.982869 2.080086 11 C 6.561674 3.987718 5.025050 3.737046 1.345318 12 C 4.052625 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744855 3.805211 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505860 12.148089 7.894878 9.063121 20 C 3.980492 7.581795 9.431818 4.690864 5.974307 21 C 4.701271 8.664649 10.770027 6.003690 6.946046 22 C 6.075833 9.885874 11.548670 6.882479 7.847689 23 C 6.760518 10.151416 11.123769 6.684769 7.900951 24 C 6.290486 9.250086 9.833359 5.536751 7.061149 25 C 4.973159 7.935799 8.917143 4.407169 6.050375 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922779 2.347202 3.613452 4.795263 4.638894 31 C 5.590266 1.356292 4.072519 3.683150 3.632078 32 H 7.976568 6.891715 6.553118 4.702679 3.121997 33 H 6.739750 3.371364 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785044 37 H 4.427606 8.672823 11.300094 6.506788 7.189658 38 H 6.778053 10.747001 12.588998 7.901564 8.687696 39 H 7.115989 9.694364 9.672127 5.731785 7.401213 40 H 4.910689 7.321569 7.925042 3.572332 5.577199 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376941 44 H 4.115160 2.312181 6.119311 3.364116 2.073144 45 H 3.468120 3.841207 6.736670 2.722466 2.044615 46 H 4.222895 4.648064 5.540259 2.598877 5.137939 47 H 3.519451 4.381915 6.627880 3.930628 5.937805 48 H 4.645584 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373324 0.000000 9 N 9.058892 11.125133 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811660 0.000000 11 C 2.203812 1.321254 5.611514 11.217230 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270818 4.339003 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157886 10.329807 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975132 7.989155 2.304894 7.760506 7.295623 18 C 5.184263 7.302429 1.376093 6.856753 6.486260 19 C 8.127964 10.255584 6.472094 1.163149 8.968477 20 C 5.548384 7.778875 2.454813 5.389979 6.765627 21 C 6.433618 8.692759 3.724316 4.831485 7.614254 22 C 7.146331 9.399251 4.867690 3.508779 8.213950 23 C 7.079887 9.276817 5.075494 2.592391 8.043693 24 C 6.282648 8.422739 4.238721 3.510132 7.240194 25 C 5.466503 7.634821 2.858025 4.833092 6.560827 26 C 3.970478 4.236543 4.396730 11.259697 4.553495 27 C 4.302738 4.256871 5.161151 11.412798 4.605522 28 C 5.370639 4.787569 6.516201 12.722895 5.422548 29 C 6.071527 5.271228 7.188680 13.818818 6.119110 30 C 5.841234 5.250459 6.664542 13.701315 6.079298 31 C 4.860595 4.753976 5.332191 12.487253 5.347593 32 H 2.100277 2.150284 6.310790 9.501737 1.081547 33 H 3.231305 2.149673 6.098004 12.163909 3.146042 34 H 3.220333 4.959848 1.883494 8.088091 4.327513 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837852 8.880971 3.348658 7.721341 8.147734 37 H 6.795207 9.018872 4.065621 5.637397 8.007485 38 H 7.966380 10.206097 5.828414 3.488495 9.005235 39 H 6.557310 8.569906 4.881160 3.491465 7.384965 40 H 5.086947 7.131010 2.510436 5.649563 6.148288 41 H 4.084762 4.315099 4.907273 10.598838 4.391766 42 H 7.009727 5.978380 8.265160 14.817332 6.928567 43 H 6.645925 5.945734 7.426262 14.618494 6.865293 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520156 4.199225 2.741643 9.135519 3.756951 46 H 5.585001 6.840565 2.961151 9.583722 6.565428 47 H 6.613384 7.834643 3.474053 10.542409 7.680087 48 H 6.031490 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731511 4.782191 3.914760 4.692838 18 C 6.609501 4.329697 4.227929 3.662465 4.346791 19 C 10.259312 8.881904 8.854028 8.890794 9.230502 20 C 7.305626 5.296644 5.227193 4.916818 5.465515 21 C 8.280685 6.320726 6.463670 6.130271 6.765419 22 C 9.149058 7.396783 7.524677 7.324618 7.873632 23 C 9.148678 7.595589 7.557667 7.515908 7.905022 24 C 8.275251 6.769641 6.534993 6.570471 6.833008 25 C 7.311250 5.579255 5.285946 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498677 5.047431 4.346545 5.135824 5.140765 30 C 4.214217 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338184 2.656878 1.921419 2.480038 3.058312 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522934 6.465611 6.754540 6.299397 7.053925 38 H 9.981529 8.251846 8.484844 8.258923 8.859732 39 H 8.529392 7.239248 6.882674 7.046282 7.166819 40 H 6.775824 5.112834 4.579426 4.582289 4.737599 41 H 3.843122 3.799799 2.721869 3.875350 3.838897 42 H 5.323022 6.092462 5.430839 6.189788 6.112516 43 H 4.883191 5.049012 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742782 7.899965 7.000936 8.754356 7.067400 33 H 5.678765 7.567944 7.152583 11.175943 7.999193 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364406 5.084673 4.956135 9.801101 6.064948 45 H 2.554750 3.868033 3.482116 8.045067 4.412431 46 H 2.756353 4.800022 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422268 9.434097 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953858 7.854228 6.653592 27 C 8.631968 9.526700 9.276598 8.065693 6.996285 28 C 10.018283 10.911249 10.636135 9.404696 8.362122 29 C 10.782679 11.776748 11.628586 10.451178 9.325318 30 C 10.267717 11.364901 11.380585 10.295877 9.077240 31 C 8.911589 10.035208 10.113273 9.079628 7.826270 32 H 7.823553 8.251846 7.974947 7.226935 6.743107 33 H 9.005256 9.959599 10.014577 9.120694 8.074669 34 H 5.036436 5.925837 5.772512 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349732 42 H 11.861386 12.843078 12.665591 11.468478 10.366058 43 H 11.001881 12.151926 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726759 6.498285 45 H 5.331493 6.429968 6.739192 6.040898 4.859244 46 H 6.417607 7.396499 7.258848 6.092118 4.864802 47 H 6.812390 7.961402 8.093384 7.110753 5.799130 48 H 7.819728 8.912243 8.891409 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430774 6.214704 7.003710 7.075296 33 H 3.018905 3.481519 3.849923 3.845894 3.420914 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449936 11.100021 10.460147 38 H 9.978312 10.545622 11.931041 12.767686 12.311530 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418302 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954914 4.911319 0.000000 35 H 2.820579 7.100366 4.726620 3.485011 0.000000 36 H 7.826836 8.702814 8.494187 5.181380 5.218363 37 H 9.080467 8.285107 9.183361 5.565415 6.814444 38 H 10.967221 8.999724 10.797577 6.948137 8.936906 39 H 9.378623 7.280350 9.397988 4.963878 8.061433 40 H 7.076264 6.399056 7.495908 2.707370 5.603930 41 H 3.371094 5.068171 4.058589 3.174318 4.530464 42 H 3.392060 7.764019 4.608197 6.933762 6.070016 43 H 2.137565 7.881424 3.954693 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639105 2.571643 45 H 4.094197 4.606679 3.797307 2.549808 3.052568 46 H 4.261731 7.299518 6.146605 2.623856 3.063630 47 H 4.435728 8.523278 6.748378 3.873244 2.518946 48 H 3.082649 7.767278 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737219 9.999350 7.254172 5.385829 42 H 11.086352 12.184562 13.838433 11.504236 9.449558 43 H 9.710698 11.110908 13.067721 11.483654 9.191330 44 H 5.971072 7.013186 8.966915 8.252862 6.073579 45 H 4.767251 5.424370 7.242438 6.626223 4.571457 46 H 5.816236 6.863620 8.427882 6.311735 3.970340 47 H 5.433840 7.013328 8.901905 7.516228 5.117632 48 H 6.732682 8.112856 9.909472 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371769621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827859998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000003243 -0.000002131 2 9 -0.000000450 -0.000001528 -0.000000913 3 9 0.000002305 0.000003058 0.000001455 4 8 0.000000670 0.000000897 0.000000343 5 7 -0.000002114 0.000000825 0.000000885 6 7 -0.000002242 0.000001321 0.000001625 7 7 -0.000003020 0.000002232 0.000002184 8 7 0.000000433 -0.000000981 -0.000000865 9 7 -0.000000026 0.000001706 0.000001122 10 6 -0.000002897 0.000002496 0.000002307 11 6 -0.000002342 0.000001412 0.000001478 12 6 -0.000001564 -0.000000486 0.000000121 13 6 0.000000218 -0.000000095 -0.000000112 14 6 0.000000793 -0.000001371 -0.000000931 15 6 0.000002470 -0.000001057 -0.000001282 16 6 0.000000238 -0.000001609 -0.000001314 17 6 -0.000000510 -0.000002814 -0.000001789 18 6 -0.000000056 -0.000001587 -0.000000871 19 6 -0.000000000 0.000001089 0.000000782 20 6 -0.000000019 -0.000000904 -0.000000537 21 6 -0.000000829 -0.000001358 -0.000000692 22 6 -0.000000803 -0.000000708 -0.000000282 23 6 -0.000000090 0.000000490 0.000000301 24 6 0.000000741 0.000000937 0.000000411 25 6 0.000000776 0.000000226 0.000000019 26 6 0.000000591 0.000000362 0.000000099 27 6 0.000001350 0.000001514 0.000000631 28 6 0.000001639 0.000001910 0.000000902 29 6 0.000001298 0.000001202 0.000000474 30 6 0.000000595 0.000000024 -0.000000150 31 6 0.000000190 -0.000000347 -0.000000277 32 1 -0.000003156 0.000003144 0.000002848 33 1 -0.000002325 0.000000837 0.000001180 34 1 0.000000549 0.000000477 0.000000240 35 1 0.000000414 -0.000002007 -0.000001421 36 1 -0.000000783 -0.000003508 -0.000002091 37 1 -0.000001479 -0.000002229 -0.000001140 38 1 -0.000001438 -0.000001069 -0.000000369 39 1 0.000001347 0.000001831 0.000000889 40 1 0.000001336 0.000000645 0.000000068 41 1 0.000001575 0.000002099 0.000000997 42 1 0.000001556 0.000001546 0.000000650 43 1 0.000000269 -0.000000577 -0.000000452 44 1 -0.000001900 -0.000001026 -0.000000240 45 1 -0.000001779 -0.000000690 0.000000004 46 1 0.000002860 -0.000000343 -0.000000938 47 1 0.000002903 -0.000001911 -0.000001981 48 1 0.000002789 -0.000000832 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001451 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 0.000000033 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= -3.23D-11 DEPred=-7.95D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.01597167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.062206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453638 9.489759 0.045729 4 8 0 1.048729 8.394752 4.496553 5 7 0 1.085625 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943955 7 7 0 2.720094 12.465443 4.470021 8 7 0 -0.528353 7.361658 6.474599 9 7 0 3.815257 4.274194 11.918043 10 6 0 3.051919 11.679444 5.526752 11 6 0 1.474344 12.097759 4.227891 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096052 3.443590 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201460 7.295590 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089178 6.422550 10.051708 22 6 0 0.858105 5.860040 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254296 5.358973 8.967165 25 6 0 1.297600 5.920729 8.135305 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341941 9.809636 0.732623 29 6 0 0.382605 10.608168 0.125783 30 6 0 -0.760668 10.930800 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019776 11.711757 6.008366 33 1 0 0.825611 12.483198 3.454287 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951517 4.121462 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985665 6.857105 10.482781 38 1 0 0.698390 5.840234 11.965568 39 1 0 3.167624 4.944024 8.553192 40 1 0 1.457853 5.943427 7.062750 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530398 10.966650 -0.887192 43 1 0 -1.543314 11.551547 0.427778 44 1 0 -0.972229 11.058485 4.867401 45 1 0 -0.283422 10.075671 6.173364 46 1 0 -0.493022 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344296 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869594 5.494334 2.822015 0.000000 6 N 5.903548 5.169915 6.066629 3.049075 1.349048 7 N 7.600608 5.291522 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038710 8.928112 10.060447 10 C 7.186171 5.817385 5.932476 3.982873 2.080086 11 C 6.561666 3.987711 5.025053 3.737056 1.345318 12 C 4.052618 3.007533 5.792421 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744859 3.805213 5.650137 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945672 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505859 12.148088 7.894877 9.063127 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664638 10.770018 6.003679 6.946028 22 C 6.075834 9.885865 11.548661 6.882469 7.847675 23 C 6.760517 10.151415 11.123769 6.684768 7.900956 24 C 6.290484 9.250093 9.833369 5.536760 7.061173 25 C 4.973157 7.935807 8.917154 4.407181 6.050401 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356292 4.072519 3.683151 3.632073 32 H 7.976570 6.891708 6.553098 4.702682 3.121996 33 H 6.739737 3.371355 4.819690 4.225103 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785039 37 H 4.427607 8.672803 11.300076 6.506770 7.189622 38 H 6.778054 10.746986 12.588983 7.901550 8.687670 39 H 7.115987 9.694377 9.672146 5.731802 7.401253 40 H 4.910685 7.321585 7.925064 3.572358 5.577245 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363397 2.559503 4.513596 5.765325 5.376935 44 H 4.115148 2.312183 6.119312 3.364116 2.073144 45 H 3.468116 3.841211 6.736668 2.722464 2.044616 46 H 4.222898 4.648066 5.540266 2.598877 5.137941 47 H 3.519458 4.381915 6.627884 3.930628 5.937805 48 H 4.645588 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058902 11.125150 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811678 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829592 3.157884 10.329804 6.703240 16 C 4.697469 6.389790 1.303871 8.880533 5.955007 17 C 5.975135 7.989153 2.304894 7.760505 7.295625 18 C 5.184268 7.302433 1.376093 6.856753 6.486267 19 C 8.127973 10.255601 6.472093 1.163149 8.968494 20 C 5.548391 7.778883 2.454813 5.389979 6.765638 21 C 6.433604 8.692743 3.724313 4.831485 7.614240 22 C 7.146319 9.399241 4.867687 3.508779 8.213941 23 C 7.079896 9.276832 5.075493 2.592391 8.043708 24 C 6.282680 8.422778 4.238722 3.510132 7.240235 25 C 5.466537 7.634859 2.858028 4.833092 6.560868 26 C 3.970470 4.236540 4.396730 11.259696 4.553488 27 C 4.302725 4.256869 5.161152 11.412797 4.605512 28 C 5.370624 4.787563 6.516202 12.722894 5.422534 29 C 6.071513 5.271217 7.188681 13.818817 6.119095 30 C 5.841223 5.250446 6.664542 13.701314 6.079285 31 C 4.860587 4.753967 5.332191 12.487252 5.347584 32 H 2.100277 2.150284 6.310801 9.501760 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146041 34 H 3.220337 4.959859 1.883495 8.088089 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837854 8.880968 3.348658 7.721339 8.147736 37 H 6.795174 9.018835 4.065616 5.637398 8.007451 38 H 7.966356 10.206072 5.828411 3.488495 9.005212 39 H 6.557358 8.569966 4.881163 3.491464 7.385027 40 H 5.087002 7.131072 2.510441 5.649563 6.148352 41 H 4.084750 4.315103 4.907275 10.598838 4.391760 42 H 7.009712 5.978367 8.265161 14.817331 6.928550 43 H 6.645915 5.945720 7.426262 14.618493 6.865279 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756953 46 H 5.585000 6.840573 2.961147 9.583717 6.565432 47 H 6.613384 7.834645 3.474053 10.542407 7.680089 48 H 6.031485 6.810635 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158650 4.731505 4.782188 3.914761 4.692841 18 C 6.609501 4.329693 4.227927 3.662465 4.346791 19 C 10.259322 8.881902 8.854027 8.890793 9.230498 20 C 7.305630 5.296640 5.227191 4.916817 5.465513 21 C 8.280667 6.320707 6.463659 6.130267 6.765420 22 C 9.149044 7.396767 7.524667 7.324615 7.873633 23 C 9.148687 7.595586 7.557666 7.515906 7.905019 24 C 8.275282 6.769654 6.535001 6.570472 6.833002 25 C 7.311281 5.579269 5.285956 5.210503 5.525359 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690362 3.804121 4.784726 4.699761 29 C 4.498673 5.047430 4.346545 5.135826 5.140770 30 C 4.214210 4.366170 3.844328 4.425915 4.669258 31 C 3.565256 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685110 5.841077 4.953383 5.698572 37 H 8.522896 6.465577 6.754521 6.299390 7.053929 38 H 9.981502 8.251822 8.484829 8.258918 8.859734 39 H 8.529441 7.239271 6.882689 7.046285 7.166811 40 H 6.775876 5.112864 4.579447 4.582293 4.737588 41 H 3.843130 3.799797 2.721869 3.875352 3.838899 42 H 5.323017 6.092461 5.430840 6.189789 6.112520 43 H 4.883182 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827967 6.574226 11.410093 7.713689 32 H 6.742788 7.899971 7.000946 8.754379 7.067415 33 H 5.678763 7.567934 7.152580 11.175951 7.999193 34 H 2.422469 4.141949 3.118418 7.024998 3.714020 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364400 5.084661 4.956127 9.801097 6.064941 45 H 2.554751 3.868027 3.482111 8.045063 4.412426 46 H 2.756352 4.800024 4.171413 8.521408 5.053210 47 H 2.703750 4.533906 4.422271 9.434095 5.598108 48 H 3.435150 5.727513 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953857 7.854236 6.653602 27 C 8.631958 9.526691 9.276598 8.065702 6.996296 28 C 10.018273 10.911240 10.636135 9.404705 8.362133 29 C 10.782669 11.776738 11.628586 10.451186 9.325328 30 C 10.267707 11.364891 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113272 9.079635 7.826279 32 H 7.823543 8.251840 7.974968 7.226983 6.743153 33 H 9.005235 9.959583 10.014583 9.120721 8.074695 34 H 5.036427 5.925828 5.772511 4.664975 3.476291 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959396 8.577511 7.315508 6.349743 42 H 11.861376 12.843069 12.665590 11.468488 10.366068 43 H 11.001870 12.151916 12.250623 11.211197 9.959060 44 H 7.010614 8.165473 8.485955 7.726769 6.498296 45 H 5.331470 6.429949 6.739188 6.040909 4.859258 46 H 6.417608 7.396498 7.258843 6.092109 4.864793 47 H 6.812399 7.961409 8.093382 7.110744 5.799120 48 H 7.819728 8.912242 8.891405 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214686 7.003691 7.075281 33 H 3.018912 3.481531 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273237 9.076809 10.449918 11.100002 10.460127 38 H 9.978298 10.545607 11.931026 12.767671 12.311515 39 H 8.081010 8.106313 9.389814 10.529011 10.516401 40 H 5.844106 6.074379 7.418323 8.428373 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900142 4.951899 4.023863 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436765 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485012 0.000000 36 H 7.826834 8.702820 8.494176 5.181378 5.218364 37 H 9.080447 8.285076 9.183321 5.565398 6.814436 38 H 10.967207 8.999703 10.797549 6.948124 8.936901 39 H 9.378637 7.280420 9.398032 4.963893 8.061437 40 H 7.076282 6.399125 7.495955 2.707396 5.603935 41 H 3.371094 5.068161 4.058604 3.174318 4.530464 42 H 3.392060 7.763997 4.608200 6.933762 6.070017 43 H 2.137565 7.881409 3.954686 6.553471 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737201 9.999336 7.254191 5.385853 42 H 11.086352 12.184543 13.838418 11.504253 9.449577 43 H 9.710696 11.110889 13.067706 11.483669 9.191347 44 H 5.971061 7.013149 8.966888 8.252882 6.073604 45 H 4.767245 5.424333 7.242411 6.626243 4.571486 46 H 5.816238 6.863623 8.427884 6.311723 3.970325 47 H 5.433847 7.013342 8.901916 7.516215 5.117614 48 H 6.732686 8.112857 9.909472 8.021016 5.636708 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458498 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842367 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372290126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828380390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000439 -0.000003188 -0.000002035 2 9 -0.000000465 -0.000001518 -0.000000878 3 9 0.000002341 0.000003043 0.000001451 4 8 0.000000696 0.000000795 0.000000448 5 7 -0.000002107 0.000000735 0.000001074 6 7 -0.000002459 0.000001607 0.000001489 7 7 -0.000002874 0.000002467 0.000002230 8 7 0.000000437 -0.000001003 -0.000000602 9 7 0.000000007 0.000001656 0.000001153 10 6 -0.000002792 0.000002214 0.000002332 11 6 -0.000002554 0.000001119 0.000001423 12 6 -0.000001392 -0.000000247 0.000000121 13 6 0.000000117 -0.000000081 -0.000000104 14 6 0.000000857 -0.000001209 -0.000001172 15 6 0.000002432 -0.000001113 -0.000001351 16 6 0.000000510 -0.000001835 -0.000001114 17 6 -0.000000287 -0.000002825 -0.000001753 18 6 0.000000004 -0.000001587 -0.000001202 19 6 -0.000000073 0.000001186 0.000000723 20 6 -0.000000092 -0.000000855 -0.000000667 21 6 -0.000000828 -0.000001389 -0.000000740 22 6 -0.000000882 -0.000000701 -0.000000240 23 6 0.000000027 0.000000408 0.000000316 24 6 0.000000744 0.000000958 0.000000430 25 6 0.000000686 0.000000331 0.000000006 26 6 0.000000594 0.000000306 0.000000048 27 6 0.000001245 0.000001504 0.000000740 28 6 0.000001639 0.000001920 0.000000846 29 6 0.000001273 0.000001190 0.000000478 30 6 0.000000543 0.000000031 -0.000000090 31 6 0.000000276 -0.000000409 -0.000000323 32 1 -0.000003118 0.000003164 0.000002870 33 1 -0.000002320 0.000000895 0.000001134 34 1 0.000000593 0.000000501 0.000000131 35 1 0.000000397 -0.000001985 -0.000001428 36 1 -0.000000837 -0.000003465 -0.000002130 37 1 -0.000001474 -0.000002297 -0.000001131 38 1 -0.000001449 -0.000001113 -0.000000368 39 1 0.000001374 0.000001868 0.000000894 40 1 0.000001363 0.000000662 0.000000150 41 1 0.000001591 0.000002096 0.000001003 42 1 0.000001566 0.000001550 0.000000634 43 1 0.000000272 -0.000000574 -0.000000444 44 1 -0.000001903 -0.000001035 -0.000000193 45 1 -0.000001806 -0.000000720 -0.000000071 46 1 0.000002887 -0.000000338 -0.000000918 47 1 0.000002895 -0.000001901 -0.000001958 48 1 0.000002787 -0.000000819 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001452 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 0.000000044 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= 6.68D-11 DEPred=-7.06D-12 R=-9.47D+00 Trust test=-9.47D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.13877416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -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 0.000025 0.000004 NO Predicted change in Energy=-1.506377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701044 2 9 0 -2.023375 10.794029 2.825017 3 9 0 2.453624 9.489741 0.045720 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085633 11.151009 5.101073 6 7 0 2.099159 10.864260 5.943966 7 7 0 2.720118 12.465420 4.470020 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815261 4.274203 11.918045 10 6 0 3.051929 11.679429 5.526760 11 6 0 1.474367 12.097745 4.227884 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318533 4.368462 15 6 0 -1.373741 7.096060 3.443592 16 6 0 -1.518341 7.871267 5.796141 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036882 7.762693 19 6 0 3.017583 4.745699 11.214967 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089198 6.422510 10.051705 22 6 0 0.858086 5.860002 10.892430 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254319 5.359021 8.967171 25 6 0 1.297622 5.920775 8.135311 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341931 9.809625 0.732616 29 6 0 0.382596 10.608158 0.125777 30 6 0 -0.760674 10.930797 0.851129 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019783 11.711738 6.008382 33 1 0 0.825643 12.483182 3.454271 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244081 8.951527 4.121468 36 1 0 -2.739456 7.102569 8.976082 37 1 0 -0.985704 6.857029 10.482777 38 1 0 0.698354 5.840163 11.965562 39 1 0 3.167664 4.944106 8.553201 40 1 0 1.457891 5.943503 7.062759 41 1 0 1.969168 8.714694 2.472974 42 1 0 0.530387 10.966637 -0.887199 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972222 11.058496 4.867397 45 1 0 -0.283423 10.075679 6.173361 46 1 0 -0.493031 6.482798 3.647101 47 1 0 -2.268692 6.487759 3.597702 48 1 0 -1.344310 7.409098 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410561 3.869599 5.494343 2.822011 0.000000 6 N 5.903549 5.169919 6.066652 3.049077 1.349048 7 N 7.600618 5.291532 5.338550 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345732 12.620656 13.038711 8.928114 10.060440 10 C 7.186174 5.817393 5.932496 3.982867 2.080086 11 C 6.561679 3.987720 5.025049 3.737042 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744853 3.805211 5.650130 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866508 18 C 2.542094 6.307699 8.759632 4.032417 5.282370 19 C 8.185282 11.505860 12.148089 7.894879 9.063120 20 C 3.980493 7.581795 9.431818 4.690864 5.974307 21 C 4.701270 8.664654 10.770032 6.003695 6.946056 22 C 6.075833 9.885878 11.548674 6.882483 7.847698 23 C 6.760518 10.151417 11.123770 6.684770 7.900950 24 C 6.290487 9.250083 9.833354 5.536747 7.061138 25 C 4.973159 7.935795 8.917138 4.407164 6.050363 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891717 6.553126 4.702678 3.121997 33 H 6.739755 3.371366 4.819672 4.225086 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602737 6.007185 6.785048 37 H 4.427605 8.672832 11.300102 6.506797 7.189676 38 H 6.778052 10.747007 12.589005 7.901571 8.687709 39 H 7.115990 9.694358 9.672119 5.731777 7.401195 40 H 4.910690 7.321562 7.925031 3.572320 5.577177 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312181 6.119312 3.364116 2.073144 45 H 3.468124 3.841207 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540255 2.598878 5.137938 47 H 3.519447 4.381916 6.627877 3.930628 5.937805 48 H 4.645581 3.478846 4.927512 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058889 11.125127 7.617774 0.000000 10 C 1.321489 1.358154 5.688576 9.811655 0.000000 11 C 2.203812 1.321254 5.611512 11.217226 2.085850 12 C 2.428252 3.594440 3.341837 9.957999 3.464662 13 C 3.270820 4.339001 2.937753 9.936381 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829587 3.157887 10.329809 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975133 7.989158 2.304894 7.760507 7.295624 18 C 5.184263 7.302429 1.376093 6.856754 6.486259 19 C 8.127961 10.255579 6.472094 1.163149 8.968472 20 C 5.548383 7.778873 2.454813 5.389979 6.765625 21 C 6.433628 8.692769 3.724317 4.831485 7.614263 22 C 7.146339 9.399259 4.867691 3.508779 8.213957 23 C 7.079885 9.276813 5.075494 2.592391 8.043688 24 C 6.282635 8.422722 4.238720 3.510132 7.240177 25 C 5.466489 7.634804 2.858024 4.833092 6.560810 26 C 3.970481 4.236543 4.396730 11.259698 4.553497 27 C 4.302743 4.256871 5.161150 11.412799 4.605525 28 C 5.370644 4.787571 6.516201 12.722896 5.422553 29 C 6.071532 5.271231 7.188680 13.818819 6.119116 30 C 5.841238 5.250461 6.664542 13.701315 6.079302 31 C 4.860598 4.753977 5.332191 12.487254 5.347595 32 H 2.100277 2.150284 6.310786 9.501730 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220333 4.959844 1.883495 8.088091 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837854 8.880975 3.348658 7.721342 8.147736 37 H 6.795225 9.018892 4.065624 5.637397 8.007504 38 H 7.966394 10.206112 5.828415 3.488495 9.005249 39 H 6.557288 8.569879 4.881158 3.491465 7.384938 40 H 5.086921 7.130982 2.510434 5.649563 6.148259 41 H 4.084767 4.315098 4.907273 10.598839 4.391770 42 H 7.009733 5.978384 8.265160 14.817333 6.928573 43 H 6.645928 5.945737 7.426262 14.618494 6.865297 44 H 3.260384 3.971236 4.055450 10.893037 4.124816 45 H 2.520154 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840562 2.961152 9.583725 6.565427 47 H 6.613384 7.834641 3.474054 10.542410 7.680086 48 H 6.031492 6.810633 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731515 4.782192 3.914760 4.692837 18 C 6.609502 4.329699 4.227930 3.662466 4.346791 19 C 10.259309 8.881905 8.854028 8.890795 9.230503 20 C 7.305625 5.296645 5.227194 4.916818 5.465515 21 C 8.280695 6.320735 6.463676 6.130273 6.765418 22 C 9.149066 7.396791 7.524682 7.324620 7.873632 23 C 9.148676 7.595589 7.557668 7.515908 7.905023 24 C 8.275238 6.769635 6.534990 6.570470 6.833011 25 C 7.311237 5.579247 5.285942 5.210500 5.525369 26 C 3.187474 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784723 4.699755 29 C 4.498678 5.047432 4.346545 5.135824 5.140764 30 C 4.214219 4.366171 3.844328 4.425913 4.669253 31 C 3.565262 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519116 4.804051 5.818805 34 H 4.338180 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747354 2.170375 1.093202 2.158649 36 H 8.077962 5.685121 5.841081 4.953382 5.698567 37 H 8.522953 6.465627 6.754550 6.299400 7.053923 38 H 9.981543 8.251858 8.484851 8.258925 8.859731 39 H 8.529371 7.239236 6.882667 7.046280 7.166824 40 H 6.775800 5.112819 4.579416 4.582286 4.737604 41 H 3.843120 3.799800 2.721869 3.875349 3.838895 42 H 5.323023 6.092463 5.430839 6.189787 6.112514 43 H 4.883193 5.049012 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934001 12.646731 9.046244 31 C 4.513044 6.827970 6.574228 11.410095 7.713691 32 H 6.742780 7.899966 7.000934 8.754350 7.067397 33 H 5.678766 7.567949 7.152585 11.175940 7.999193 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747236 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762133 8.637902 13.545659 9.826045 44 H 3.364408 5.084677 4.956138 9.801102 6.064950 45 H 2.554751 3.868037 3.482118 8.045068 4.412433 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533896 4.422267 9.434098 5.598106 48 H 3.435149 5.727508 5.398276 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002744 8.953859 7.854224 6.653587 27 C 8.631973 9.526705 9.276599 8.065688 6.996280 28 C 10.018288 10.911253 10.636136 9.404691 8.362118 29 C 10.782684 11.776752 11.628587 10.451173 9.325313 30 C 10.267722 11.364905 11.380585 10.295873 9.077236 31 C 8.911594 10.035212 10.113274 9.079624 7.826266 32 H 7.823562 8.251853 7.974941 7.226916 6.743089 33 H 9.005266 9.959607 10.014576 9.120682 8.074657 34 H 5.036441 5.925841 5.772512 4.664963 3.476275 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180962 8.959410 8.577512 7.315494 6.349726 42 H 11.861391 12.843083 12.665591 11.468474 10.366054 43 H 11.001886 12.151930 12.250625 11.211186 9.959047 44 H 7.010645 8.165500 8.485961 7.726754 6.498279 45 H 5.331503 6.429976 6.739193 6.040891 4.859236 46 H 6.417607 7.396499 7.258850 6.092122 4.864806 47 H 6.812386 7.961399 8.093384 7.110757 5.799134 48 H 7.819727 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430779 6.214711 7.003717 7.075301 33 H 3.018902 3.481514 3.849918 3.845891 3.420913 34 H 3.193004 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273265 9.076836 10.449945 11.100030 10.460156 38 H 9.978319 10.545629 11.931048 12.767693 12.311537 39 H 8.080986 8.106287 9.389788 10.528986 10.516378 40 H 5.844076 6.074346 7.418292 8.428344 8.269188 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665498 3.207390 3.968314 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954911 4.911315 0.000000 35 H 2.820579 7.100366 4.726621 3.485011 0.000000 36 H 7.826837 8.702815 8.494193 5.181381 5.218363 37 H 9.080476 8.285126 9.183380 5.565423 6.814447 38 H 10.967228 8.999738 10.797591 6.948143 8.936908 39 H 9.378616 7.280320 9.397968 4.963871 8.061431 40 H 7.076256 6.399026 7.495887 2.707358 5.603927 41 H 3.371094 5.068176 4.058583 3.174317 4.530463 42 H 3.392060 7.764026 4.608194 6.933762 6.070016 43 H 2.137565 7.881429 3.954694 6.553470 4.571054 44 H 2.792004 5.162236 2.694248 3.639105 2.571644 45 H 4.094197 4.606678 3.797308 2.549808 3.052567 46 H 4.261729 7.299517 6.146600 2.623858 3.063630 47 H 4.435728 8.523277 6.748377 3.873245 2.518947 48 H 3.082648 7.767279 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303321 4.963164 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737227 9.999357 7.254163 5.385817 42 H 11.086352 12.184571 13.838440 11.504228 9.449549 43 H 9.710699 11.110917 13.067728 11.483647 9.191322 44 H 5.971077 7.013202 8.966927 8.252852 6.073566 45 H 4.767256 5.424387 7.242450 6.626211 4.571442 46 H 5.816235 6.863618 8.427881 6.311741 3.970347 47 H 5.433836 7.013321 8.901900 7.516235 5.117642 48 H 6.732680 8.112855 9.909472 8.021028 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948248 4.503275 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759806 4.397127 47 H 4.917694 6.928892 6.018019 4.917784 4.842364 48 H 3.562238 5.191763 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371341561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827431980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000025 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2387 564. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000003272 -0.000002097 2 9 -0.000000467 -0.000001527 -0.000000909 3 9 0.000002300 0.000003064 0.000001456 4 8 0.000000660 0.000000892 0.000000313 5 7 -0.000002188 0.000000709 0.000000939 6 7 -0.000002225 0.000001282 0.000001587 7 7 -0.000002920 0.000002144 0.000002300 8 7 0.000000460 -0.000000971 -0.000000940 9 7 -0.000000095 0.000001754 0.000001060 10 6 -0.000002917 0.000002660 0.000002197 11 6 -0.000002255 0.000001488 0.000001516 12 6 -0.000001594 -0.000000518 0.000000127 13 6 0.000000279 -0.000000104 -0.000000112 14 6 0.000000783 -0.000001405 -0.000000935 15 6 0.000002486 -0.000001027 -0.000001261 16 6 0.000000246 -0.000001576 -0.000001344 17 6 -0.000000670 -0.000002790 -0.000001739 18 6 -0.000000104 -0.000001542 -0.000000931 19 6 0.000000024 0.000001063 0.000000800 20 6 0.000000008 -0.000000944 -0.000000440 21 6 -0.000000846 -0.000001345 -0.000000620 22 6 -0.000000702 -0.000000754 -0.000000331 23 6 -0.000000123 0.000000510 0.000000307 24 6 0.000000750 0.000000924 0.000000514 25 6 0.000000838 0.000000187 -0.000000024 26 6 0.000000553 0.000000387 0.000000127 27 6 0.000001384 0.000001516 0.000000599 28 6 0.000001635 0.000001911 0.000000901 29 6 0.000001288 0.000001213 0.000000484 30 6 0.000000623 0.000000015 -0.000000171 31 6 0.000000197 -0.000000342 -0.000000290 32 1 -0.000003205 0.000003134 0.000002826 33 1 -0.000002378 0.000000845 0.000001132 34 1 0.000000539 0.000000475 0.000000267 35 1 0.000000404 -0.000002004 -0.000001419 36 1 -0.000000755 -0.000003518 -0.000002098 37 1 -0.000001473 -0.000002205 -0.000001148 38 1 -0.000001436 -0.000001049 -0.000000370 39 1 0.000001336 0.000001815 0.000000880 40 1 0.000001322 0.000000640 0.000000036 41 1 0.000001580 0.000002096 0.000001002 42 1 0.000001555 0.000001543 0.000000659 43 1 0.000000269 -0.000000580 -0.000000453 44 1 -0.000001904 -0.000001015 -0.000000262 45 1 -0.000001785 -0.000000682 0.000000037 46 1 0.000002857 -0.000000346 -0.000000939 47 1 0.000002899 -0.000001916 -0.000001984 48 1 0.000002790 -0.000000836 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000057 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= -3.82D-11 DEPred=-1.51D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.62391404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05134 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000032 0.000004 NO Predicted change in Energy=-2.364920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980040 6.701043 2 9 0 -2.023377 10.794019 2.825015 3 9 0 2.453641 9.489764 0.045731 4 8 0 1.048730 8.394751 4.496553 5 7 0 1.085623 11.151011 5.101072 6 7 0 2.099159 10.864262 5.943954 7 7 0 2.720088 12.465448 4.470023 8 7 0 -0.528353 7.361656 6.474598 9 7 0 3.815256 4.274192 11.918043 10 6 0 3.051916 11.679447 5.526751 11 6 0 1.474339 12.097762 4.227893 12 6 0 -0.145481 10.401972 5.141276 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387690 8.318523 4.368458 15 6 0 -1.373730 7.096050 3.443589 16 6 0 -1.518340 7.871259 5.796137 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017578 4.745689 11.214965 20 6 0 0.113073 6.454862 8.663754 21 6 0 -0.089172 6.422560 10.051708 22 6 0 0.858110 5.860050 10.892434 23 6 0 2.036346 5.324087 10.351615 24 6 0 2.254290 5.358961 8.967163 25 6 0 1.297595 5.920718 8.135304 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197646 9.329750 2.026562 28 6 0 1.341943 9.809639 0.732625 29 6 0 0.382607 10.608170 0.125785 30 6 0 -0.760667 10.930800 0.851133 31 6 0 -0.902507 10.449399 2.143535 32 1 0 4.019774 11.711760 6.008364 33 1 0 0.825604 12.483202 3.454291 34 1 0 0.860968 7.951809 5.348073 35 1 0 -2.244079 8.951514 4.121461 36 1 0 -2.739451 7.102577 8.976084 37 1 0 -0.985656 6.857125 10.482782 38 1 0 0.698399 5.840252 11.965570 39 1 0 3.167614 4.944003 8.553190 40 1 0 1.457844 5.943408 7.062747 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530401 10.966653 -0.887190 43 1 0 -1.543313 11.551546 0.427778 44 1 0 -0.972231 11.058482 4.867402 45 1 0 -0.283422 10.075669 6.173364 46 1 0 -0.493020 6.482789 3.647103 47 1 0 -2.268682 6.487747 3.597693 48 1 0 -1.344292 7.409087 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410549 3.869594 5.494332 2.822016 0.000000 6 N 5.903547 5.169914 6.066624 3.049074 1.349048 7 N 7.600606 5.291520 5.338543 4.400536 2.190307 8 N 2.553942 5.228352 7.399423 2.732606 4.341740 9 N 9.345730 12.620654 13.038710 8.928112 10.060448 10 C 7.186170 5.817384 5.932472 3.982875 2.080086 11 C 6.561663 3.987710 5.025054 3.737060 1.345318 12 C 4.052616 3.007533 5.792420 2.422962 1.441628 13 C 4.016798 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744861 3.805213 5.650139 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297661 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759633 4.032414 5.282367 19 C 8.185281 11.505858 12.148088 7.894877 9.063128 20 C 3.980492 7.581792 9.431819 4.690862 5.974309 21 C 4.701272 8.664634 10.770015 6.003675 6.946020 22 C 6.075834 9.885861 11.548658 6.882466 7.847668 23 C 6.760517 10.151414 11.123769 6.684767 7.900957 24 C 6.290484 9.250096 9.833373 5.536764 7.061182 25 C 4.973156 7.935810 8.917158 4.407185 6.050410 26 C 5.253347 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053948 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590262 1.356291 4.072519 3.683151 3.632072 32 H 7.976569 6.891707 6.553093 4.702683 3.121996 33 H 6.739733 3.371353 4.819694 4.225107 2.134065 34 H 4.087419 4.771103 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602739 6.007181 6.785037 37 H 4.427607 8.672796 11.300070 6.506763 7.189607 38 H 6.778054 10.746981 12.588978 7.901545 8.687659 39 H 7.115986 9.694382 9.672153 5.731809 7.401267 40 H 4.910684 7.321591 7.925072 3.572368 5.577261 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016772 43 H 7.363396 2.559503 4.513596 5.765325 5.376933 44 H 4.115144 2.312183 6.119312 3.364116 2.073144 45 H 3.468113 3.841212 6.736667 2.722464 2.044616 46 H 4.222899 4.648066 5.540269 2.598876 5.137941 47 H 3.519461 4.381915 6.627885 3.930627 5.937805 48 H 4.645590 3.478850 4.927518 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373334 0.000000 9 N 9.058904 11.125154 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811682 0.000000 11 C 2.203812 1.321254 5.611521 11.217243 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270815 4.339006 2.937753 9.936378 4.233196 14 C 4.595769 5.837906 2.467768 10.021152 5.687491 15 C 5.701947 6.829593 3.157883 10.329802 6.703241 16 C 4.697469 6.389791 1.303871 8.880533 5.955008 17 C 5.975134 7.989152 2.304894 7.760505 7.295624 18 C 5.184269 7.302433 1.376093 6.856753 6.486267 19 C 8.127975 10.255604 6.472093 1.163149 8.968498 20 C 5.548392 7.778885 2.454813 5.389978 6.765639 21 C 6.433596 8.692736 3.724312 4.831485 7.614233 22 C 7.146313 9.399235 4.867686 3.508779 8.213935 23 C 7.079898 9.276835 5.075493 2.592391 8.043712 24 C 6.282691 8.422791 4.238723 3.510132 7.240248 25 C 5.466548 7.634871 2.858029 4.833092 6.560881 26 C 3.970467 4.236540 4.396730 11.259696 4.553487 27 C 4.302721 4.256869 5.161152 11.412797 4.605510 28 C 5.370620 4.787562 6.516202 12.722894 5.422530 29 C 6.071509 5.271214 7.188681 13.818817 6.119091 30 C 5.841220 5.250444 6.664542 13.701313 6.079282 31 C 4.860585 4.753966 5.332191 12.487252 5.347582 32 H 2.100277 2.150284 6.310804 9.501766 1.081547 33 H 3.231305 2.149673 6.098007 12.163920 3.146041 34 H 3.220337 4.959863 1.883494 8.088089 4.327524 35 H 5.083680 6.091977 3.317925 10.926096 6.120787 36 H 6.837853 8.880965 3.348658 7.721338 8.147735 37 H 6.795160 9.018819 4.065614 5.637398 8.007436 38 H 7.966346 10.206060 5.828410 3.488495 9.005200 39 H 6.557375 8.569986 4.881164 3.491464 7.385047 40 H 5.087021 7.131093 2.510443 5.649563 6.148374 41 H 4.084746 4.315104 4.907275 10.598837 4.391758 42 H 7.009708 5.978365 8.265161 14.817330 6.928546 43 H 6.645913 5.945717 7.426262 14.618492 6.865276 44 H 3.260387 3.971232 4.055445 10.893032 4.124815 45 H 2.520159 4.199225 2.741642 9.135514 3.756953 46 H 5.585000 6.840575 2.961146 9.583715 6.565433 47 H 6.613384 7.834647 3.474053 10.542407 7.680089 48 H 6.031483 6.810635 4.159025 11.274085 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320406 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158648 4.731502 4.782187 3.914761 4.692842 18 C 6.609501 4.329691 4.227927 3.662464 4.346791 19 C 10.259325 8.881902 8.854026 8.890792 9.230497 20 C 7.305630 5.296639 5.227191 4.916817 5.465513 21 C 8.280659 6.320699 6.463655 6.130266 6.765421 22 C 9.149038 7.396761 7.524664 7.324614 7.873633 23 C 9.148688 7.595586 7.557665 7.515906 7.905017 24 C 8.275292 6.769659 6.535004 6.570473 6.832999 25 C 7.311291 5.579275 5.285960 5.210504 5.525357 26 C 3.187477 2.502561 1.520227 2.534745 3.002298 27 C 3.547437 3.557400 2.528983 3.631944 3.689085 28 C 4.179705 4.690362 3.804121 4.784727 4.699763 29 C 4.498672 5.047429 4.346545 5.135826 5.140771 30 C 4.214209 4.366169 3.844328 4.425915 4.669259 31 C 3.565255 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548028 33 H 1.080685 2.849639 3.519126 4.804053 5.818814 34 H 4.338197 2.656878 1.921419 2.480037 3.058309 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685107 5.841076 4.953383 5.698574 37 H 8.522881 6.465565 6.754513 6.299387 7.053930 38 H 9.981491 8.251813 8.484824 8.258916 8.859735 39 H 8.529457 7.239280 6.882695 7.046287 7.166808 40 H 6.775895 5.112876 4.579455 4.582295 4.737584 41 H 3.843132 3.799797 2.721869 3.875353 3.838900 42 H 5.323016 6.092461 5.430840 6.189790 6.112522 43 H 4.883180 5.049011 4.694394 5.099570 5.382873 44 H 2.734004 1.090655 2.193161 2.815835 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977938 4.208721 2.770427 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717111 3.032597 2.500854 3.717117 1.402984 22 C 5.971995 4.410519 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942654 3.759900 2.451800 2.424431 25 C 4.147988 3.760259 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207844 6.707899 27 C 4.869648 7.216407 6.519828 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976595 8.525818 12.817241 9.498397 30 C 5.864121 8.199842 7.933999 12.646729 9.046242 31 C 4.513043 6.827966 6.574225 11.410093 7.713688 32 H 6.742789 7.899971 7.000947 8.754384 7.067417 33 H 5.678762 7.567931 7.152579 11.175953 7.999193 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747246 2.727791 4.584772 2.162841 38 H 6.863004 5.078586 4.648774 2.672091 3.409155 39 H 6.174815 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026228 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832881 10.571232 43 H 6.508795 8.762129 8.637899 13.545657 9.826042 44 H 3.364398 5.084658 4.956125 9.801096 6.064940 45 H 2.554750 3.868024 3.482109 8.045062 4.412425 46 H 2.756352 4.800024 4.171413 8.521406 5.053209 47 H 2.703751 4.533909 4.422272 9.434095 5.598108 48 H 3.435150 5.727514 5.398276 10.192247 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970243 9.002726 8.953856 7.854239 6.653605 27 C 8.631954 9.526688 9.276598 8.065706 6.996300 28 C 10.018269 10.911236 10.636134 9.404709 8.362137 29 C 10.782665 11.776735 11.628585 10.451190 9.325331 30 C 10.267703 11.364887 11.380583 10.295888 9.077252 31 C 8.911574 10.035194 10.113272 9.079638 7.826282 32 H 7.823536 8.251835 7.974973 7.226997 6.743167 33 H 9.005227 9.959577 10.014585 9.120730 8.074705 34 H 5.036423 5.925825 5.772510 4.664978 3.476295 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939960 4.261304 5.278574 5.289397 4.289690 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145392 1.084699 41 H 8.180945 8.959393 8.577511 7.315512 6.349747 42 H 11.861372 12.843065 12.665590 11.468491 10.366072 43 H 11.001866 12.151913 12.250623 11.211200 9.959063 44 H 7.010606 8.165467 8.485954 7.726773 6.498301 45 H 5.331463 6.429942 6.739187 6.040913 4.859263 46 H 6.417608 7.396498 7.258841 6.092105 4.864789 47 H 6.812402 7.961411 8.093382 7.110741 5.799117 48 H 7.819728 8.912242 8.891404 7.766863 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430758 6.214681 7.003687 7.075277 33 H 3.018914 3.481535 3.849937 3.845900 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273230 9.076802 10.449911 11.099995 10.460120 38 H 9.978292 10.545602 11.931020 12.767665 12.311509 39 H 8.081016 8.106320 9.389820 10.529017 10.516407 40 H 5.844113 6.074387 7.418331 8.428380 8.269221 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686420 4.788445 5.494104 5.260597 47 H 4.010218 4.749827 5.681566 6.005112 5.436765 48 H 2.665500 3.207394 3.968320 4.286402 3.889958 31 32 33 34 35 31 C 0.000000 32 H 6.384301 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954924 4.911332 0.000000 35 H 2.820579 7.100368 4.726615 3.485012 0.000000 36 H 7.826833 8.702819 8.494172 5.181378 5.218365 37 H 9.080440 8.285061 9.183306 5.565392 6.814434 38 H 10.967201 8.999691 10.797538 6.948119 8.936900 39 H 9.378643 7.280443 9.398048 4.963898 8.061439 40 H 7.076289 6.399148 7.495972 2.707405 5.603937 41 H 3.371094 5.068158 4.058609 3.174319 4.530464 42 H 3.392060 7.763992 4.608202 6.933763 6.070017 43 H 2.137565 7.881405 3.954685 6.553471 4.571054 44 H 2.792005 5.162236 2.694238 3.639104 2.571641 45 H 4.094198 4.606682 3.797304 2.549807 3.052574 46 H 4.261736 7.299521 6.146617 2.623853 3.063630 47 H 4.435729 8.523281 6.748381 3.873243 2.518945 48 H 3.082653 7.767272 5.619043 3.724041 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325120 0.000000 38 H 4.727505 2.463479 0.000000 39 H 6.303308 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737195 9.999331 7.254198 5.385862 42 H 11.086352 12.184536 13.838412 11.504259 9.449584 43 H 9.710696 11.110881 13.067700 11.483674 9.191353 44 H 5.971057 7.013137 8.966879 8.252890 6.073614 45 H 4.767242 5.424320 7.242401 6.626252 4.571498 46 H 5.816239 6.863624 8.427884 6.311719 3.970319 47 H 5.433850 7.013348 8.901920 7.516209 5.117607 48 H 6.732687 8.112858 9.909472 8.021013 5.636705 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540845 7.162931 6.064429 1.773673 0.000000 46 H 3.524547 6.458501 6.095857 4.759805 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842367 48 H 3.562239 5.191772 4.590874 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372538117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828628353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000032 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2614 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 1497. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003191 -0.000002027 2 9 -0.000000479 -0.000001512 -0.000000871 3 9 0.000002352 0.000003039 0.000001455 4 8 0.000000716 0.000000779 0.000000480 5 7 -0.000002136 0.000000713 0.000001125 6 7 -0.000002496 0.000001655 0.000001529 7 7 -0.000002855 0.000002461 0.000002354 8 7 0.000000468 -0.000000980 -0.000000684 9 7 0.000000056 0.000001615 0.000001199 10 6 -0.000002714 0.000002216 0.000002220 11 6 -0.000002606 0.000001095 0.000001324 12 6 -0.000001353 -0.000000170 0.000000112 13 6 0.000000025 -0.000000116 -0.000000098 14 6 0.000000869 -0.000001159 -0.000001182 15 6 0.000002399 -0.000001130 -0.000001364 16 6 0.000000466 -0.000001851 -0.000001134 17 6 -0.000000283 -0.000002801 -0.000001783 18 6 -0.000000020 -0.000001636 -0.000001078 19 6 -0.000000211 0.000001289 0.000000602 20 6 -0.000000079 -0.000000843 -0.000000703 21 6 -0.000000836 -0.000001400 -0.000000707 22 6 -0.000000868 -0.000000708 -0.000000246 23 6 0.000000120 0.000000348 0.000000355 24 6 0.000000746 0.000000947 0.000000502 25 6 0.000000695 0.000000346 -0.000000010 26 6 0.000000617 0.000000282 0.000000036 27 6 0.000001221 0.000001497 0.000000768 28 6 0.000001630 0.000001936 0.000000822 29 6 0.000001278 0.000001178 0.000000486 30 6 0.000000526 0.000000034 -0.000000072 31 6 0.000000295 -0.000000417 -0.000000353 32 1 -0.000003120 0.000003151 0.000002887 33 1 -0.000002321 0.000000909 0.000001137 34 1 0.000000616 0.000000511 0.000000089 35 1 0.000000420 -0.000001997 -0.000001421 36 1 -0.000000845 -0.000003454 -0.000002133 37 1 -0.000001467 -0.000002302 -0.000001135 38 1 -0.000001454 -0.000001103 -0.000000380 39 1 0.000001357 0.000001871 0.000000882 40 1 0.000001359 0.000000653 0.000000151 41 1 0.000001596 0.000002093 0.000001007 42 1 0.000001570 0.000001553 0.000000631 43 1 0.000000271 -0.000000573 -0.000000439 44 1 -0.000001893 -0.000001049 -0.000000168 45 1 -0.000001806 -0.000000727 -0.000000089 46 1 0.000002903 -0.000000342 -0.000000916 47 1 0.000002908 -0.000001892 -0.000001956 48 1 0.000002787 -0.000000816 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001453 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 0.000000047 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= -1.59D-11 DEPred=-2.36D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.36793679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10905 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00001 0.00001 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 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D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000026 0.000004 NO Predicted change in Energy=-1.588653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701044 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085630 11.151009 5.101073 6 7 0 2.099157 10.864260 5.943966 7 7 0 2.720114 12.465424 4.470023 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274202 11.918043 10 6 0 3.051926 11.679431 5.526762 11 6 0 1.474363 12.097747 4.227886 12 6 0 -0.145479 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368461 15 6 0 -1.373739 7.096058 3.443591 16 6 0 -1.518341 7.871265 5.796140 17 6 0 -2.201462 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762693 19 6 0 3.017583 4.745698 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089192 6.422520 10.051705 22 6 0 0.858091 5.860012 10.892430 23 6 0 2.036350 5.324094 10.351616 24 6 0 2.254313 5.359010 8.967169 25 6 0 1.297617 5.920764 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382598 10.608161 0.125779 30 6 0 -0.760673 10.930797 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711740 6.008383 33 1 0 0.825639 12.483185 3.454275 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244081 8.951525 4.121467 36 1 0 -2.739455 7.102573 8.976083 37 1 0 -0.985694 6.857048 10.482778 38 1 0 0.698364 5.840181 11.965563 39 1 0 3.167654 4.944087 8.553198 40 1 0 1.457882 5.943485 7.062756 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966640 -0.887198 43 1 0 -1.543318 11.551545 0.427775 44 1 0 -0.972224 11.058494 4.867396 45 1 0 -0.283425 10.075678 6.173361 46 1 0 -0.493029 6.482796 3.647101 47 1 0 -2.268690 6.487756 3.597700 48 1 0 -1.344307 7.409095 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869599 5.494341 2.822011 0.000000 6 N 5.903545 5.169919 6.066648 3.049076 1.349048 7 N 7.600614 5.291532 5.338549 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928113 10.060439 10 C 7.186171 5.817393 5.932493 3.982867 2.080086 11 C 6.561675 3.987720 5.025050 3.737044 1.345318 12 C 4.052626 3.007532 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805211 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148088 7.894878 9.063119 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664651 10.770028 6.003691 6.946047 22 C 6.075833 9.885875 11.548670 6.882480 7.847690 23 C 6.760518 10.151416 11.123769 6.684769 7.900950 24 C 6.290486 9.250085 9.833357 5.536750 7.061145 25 C 4.973159 7.935798 8.917141 4.407168 6.050371 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976566 6.891717 6.553122 4.702678 3.121997 33 H 6.739751 3.371366 4.819674 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209384 10.602737 6.007184 6.785043 37 H 4.427606 8.672825 11.300096 6.506790 7.189661 38 H 6.778053 10.747002 12.588999 7.901565 8.687698 39 H 7.115989 9.694362 9.672124 5.731783 7.401207 40 H 4.910689 7.321567 7.925039 3.572329 5.577192 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115161 2.312181 6.119311 3.364116 2.073144 45 H 3.468120 3.841207 6.736671 2.722466 2.044615 46 H 4.222895 4.648063 5.540258 2.598877 5.137938 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058889 11.125128 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811655 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428252 3.594440 3.341837 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687488 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975130 7.989154 2.304894 7.760506 7.295620 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127960 10.255579 6.472094 1.163149 8.968472 20 C 5.548381 7.778872 2.454813 5.389979 6.765624 21 C 6.433618 8.692759 3.724316 4.831485 7.614253 22 C 7.146330 9.399250 4.867690 3.508778 8.213948 23 C 7.079884 9.276813 5.075494 2.592391 8.043688 24 C 6.282643 8.422732 4.238720 3.510132 7.240187 25 C 5.466498 7.634814 2.858025 4.833092 6.560820 26 C 3.970480 4.236543 4.396730 11.259697 4.553496 27 C 4.302740 4.256871 5.161150 11.412797 4.605523 28 C 5.370642 4.787570 6.516201 12.722894 5.422550 29 C 6.071529 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664542 13.701314 6.079301 31 C 4.860597 4.753977 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310787 9.501731 1.081547 33 H 3.231305 2.149673 6.098003 12.163907 3.146042 34 H 3.220333 4.959845 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837849 8.880970 3.348658 7.721341 8.147732 37 H 6.795209 9.018875 4.065622 5.637397 8.007487 38 H 7.966381 10.206098 5.828414 3.488495 9.005235 39 H 6.557303 8.569896 4.881159 3.491465 7.384955 40 H 5.086939 7.131001 2.510436 5.649562 6.148278 41 H 4.084764 4.315098 4.907273 10.598838 4.391767 42 H 7.009730 5.978383 8.265160 14.817331 6.928571 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055451 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840564 2.961151 9.583723 6.565427 47 H 6.613383 7.834642 3.474053 10.542409 7.680086 48 H 6.031491 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158656 4.731512 4.782190 3.914760 4.692838 18 C 6.609500 4.329698 4.227929 3.662465 4.346791 19 C 10.259309 8.881904 8.854027 8.890794 9.230502 20 C 7.305625 5.296644 5.227193 4.916818 5.465515 21 C 8.280687 6.320728 6.463672 6.130272 6.765418 22 C 9.149059 7.396785 7.524678 7.324619 7.873632 23 C 9.148676 7.595589 7.557667 7.515908 7.905022 24 C 8.275246 6.769640 6.534992 6.570471 6.833009 25 C 7.311245 5.579253 5.285945 5.210500 5.525366 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425913 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338182 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077957 5.685117 5.841079 4.953382 5.698569 37 H 8.522938 6.465615 6.754543 6.299398 7.053925 38 H 9.981531 8.251849 8.484845 8.258923 8.859732 39 H 8.529385 7.239245 6.882672 7.046281 7.166820 40 H 6.775817 5.112830 4.579423 4.582288 4.737600 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092462 5.430839 6.189788 6.112515 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899962 7.000933 8.754350 7.067396 33 H 5.678765 7.567945 7.152583 11.175941 7.999192 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084674 4.956136 9.801101 6.064949 45 H 2.554750 3.868033 3.482116 8.045068 4.412432 46 H 2.756353 4.800022 4.171414 8.521413 5.053213 47 H 2.703748 4.533899 4.422268 9.434097 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953858 7.854226 6.653590 27 C 8.631969 9.526701 9.276598 8.065691 6.996283 28 C 10.018284 10.911250 10.636135 9.404694 8.362121 29 C 10.782680 11.776748 11.628586 10.451176 9.325316 30 C 10.267719 11.364901 11.380585 10.295875 9.077238 31 C 8.911590 10.035208 10.113273 9.079626 7.826269 32 H 7.823551 8.251843 7.974941 7.226926 6.743099 33 H 9.005257 9.959600 10.014575 9.120690 8.074665 34 H 5.036437 5.925837 5.772511 4.664966 3.476279 35 H 6.797584 8.063925 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959406 8.577511 7.315497 6.349730 42 H 11.861387 12.843079 12.665590 11.468477 10.366056 43 H 11.001882 12.151927 12.250624 11.211188 9.959050 44 H 7.010639 8.165495 8.485960 7.726758 6.498284 45 H 5.331495 6.429970 6.739193 6.040897 4.859242 46 H 6.417607 7.396499 7.258848 6.092118 4.864803 47 H 6.812389 7.961401 8.093384 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003714 7.075299 33 H 3.018904 3.481517 3.849920 3.845893 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273258 9.076829 10.449938 11.100023 10.460149 38 H 9.978314 10.545623 11.931042 12.767687 12.311531 39 H 8.080991 8.106293 9.389793 10.528992 10.516383 40 H 5.844083 6.074353 7.418299 8.428350 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330380 3.686410 4.788435 5.494093 5.260589 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954912 4.911317 0.000000 35 H 2.820579 7.100366 4.726622 3.485011 0.000000 36 H 7.826835 8.702811 8.494188 5.181380 5.218363 37 H 9.080469 8.285108 9.183365 5.565417 6.814445 38 H 10.967223 8.999723 10.797580 6.948138 8.936907 39 H 9.378620 7.280339 9.397981 4.963876 8.061432 40 H 7.076262 6.399046 7.495902 2.707366 5.603929 41 H 3.371094 5.068173 4.058586 3.174318 4.530463 42 H 3.392060 7.764023 4.608196 6.933762 6.070016 43 H 2.137565 7.881427 3.954694 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261730 7.299517 6.146603 2.623857 3.063630 47 H 4.435728 8.523277 6.748378 3.873244 2.518947 48 H 3.082649 7.767278 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962364 2.478616 0.000000 41 H 8.189047 8.737220 9.999351 7.254169 5.385825 42 H 11.086352 12.184564 13.838434 11.504233 9.449555 43 H 9.710698 11.110910 13.067722 11.483652 9.191328 44 H 5.971073 7.013190 8.966918 8.252860 6.073576 45 H 4.767251 5.424374 7.242441 6.626220 4.571453 46 H 5.816236 6.863619 8.427882 6.311736 3.970341 47 H 5.433840 7.013327 8.901904 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524538 6.458491 6.095849 4.759806 4.397126 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562239 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372330099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828420480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2949 888. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000003221 -0.000002131 2 9 -0.000000450 -0.000001526 -0.000000927 3 9 0.000002309 0.000003058 0.000001447 4 8 0.000000639 0.000000916 0.000000321 5 7 -0.000002007 0.000000879 0.000000907 6 7 -0.000002271 0.000001279 0.000001532 7 7 -0.000003023 0.000002296 0.000002073 8 7 0.000000349 -0.000001016 -0.000000712 9 7 -0.000000055 0.000001728 0.000001096 10 6 -0.000002965 0.000002448 0.000002438 11 6 -0.000002398 0.000001348 0.000001511 12 6 -0.000001559 -0.000000489 0.000000148 13 6 0.000000279 -0.000000080 -0.000000125 14 6 0.000000795 -0.000001394 -0.000000971 15 6 0.000002494 -0.000001046 -0.000001281 16 6 0.000000359 -0.000001627 -0.000001275 17 6 -0.000000448 -0.000002854 -0.000001744 18 6 0.000000009 -0.000001535 -0.000001045 19 6 0.000000100 0.000001020 0.000000869 20 6 -0.000000047 -0.000000908 -0.000000521 21 6 -0.000000816 -0.000001348 -0.000000748 22 6 -0.000000830 -0.000000696 -0.000000274 23 6 -0.000000148 0.000000526 0.000000271 24 6 0.000000730 0.000000952 0.000000348 25 6 0.000000730 0.000000233 0.000000038 26 6 0.000000589 0.000000371 0.000000104 27 6 0.000001351 0.000001517 0.000000627 28 6 0.000001637 0.000001898 0.000000923 29 6 0.000001299 0.000001211 0.000000463 30 6 0.000000590 0.000000025 -0.000000147 31 6 0.000000195 -0.000000351 -0.000000269 32 1 -0.000003137 0.000003159 0.000002841 33 1 -0.000002302 0.000000830 0.000001190 34 1 0.000000531 0.000000473 0.000000254 35 1 0.000000395 -0.000001998 -0.000001423 36 1 -0.000000790 -0.000003516 -0.000002089 37 1 -0.000001482 -0.000002234 -0.000001132 38 1 -0.000001435 -0.000001080 -0.000000356 39 1 0.000001364 0.000001829 0.000000897 40 1 0.000001345 0.000000649 0.000000084 41 1 0.000001572 0.000002102 0.000000991 42 1 0.000001555 0.000001545 0.000000650 43 1 0.000000269 -0.000000578 -0.000000456 44 1 -0.000001904 -0.000001028 -0.000000245 45 1 -0.000001784 -0.000000683 0.000000010 46 1 0.000002851 -0.000000337 -0.000000936 47 1 0.000002892 -0.000001916 -0.000001979 48 1 0.000002788 -0.000000833 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001451 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 0.000000033 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= 9.09D-12 DEPred=-1.59D-11 R=-5.72D-01 Trust test=-5.72D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.78212734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.960866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453635 9.489756 0.045728 4 8 0 1.048729 8.394753 4.496553 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943956 7 7 0 2.720096 12.465441 4.470020 8 7 0 -0.528353 7.361659 6.474600 9 7 0 3.815256 4.274194 11.918044 10 6 0 3.051921 11.679443 5.526751 11 6 0 1.474347 12.097758 4.227889 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387690 8.318526 4.368460 15 6 0 -1.373733 7.096054 3.443590 16 6 0 -1.518340 7.871262 5.796138 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089181 6.422543 10.051707 22 6 0 0.858101 5.860033 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254299 5.358980 8.967166 25 6 0 1.297604 5.920736 8.135306 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382604 10.608166 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711756 6.008366 33 1 0 0.825615 12.483196 3.454284 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739453 7.102574 8.976084 37 1 0 -0.985672 6.857092 10.482781 38 1 0 0.698383 5.840221 11.965568 39 1 0 3.167630 4.944037 8.553194 40 1 0 1.457860 5.943439 7.062752 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530396 10.966647 -0.887193 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972228 11.058486 4.867401 45 1 0 -0.283421 10.075672 6.173364 46 1 0 -0.493023 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597697 48 1 0 -1.344298 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494336 2.822015 0.000000 6 N 5.903549 5.169915 6.066632 3.049075 1.349048 7 N 7.600610 5.291522 5.338545 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038711 8.928113 10.060447 10 C 7.186172 5.817386 5.932478 3.982873 2.080086 11 C 6.561668 3.987711 5.025052 3.737054 1.345318 12 C 4.052620 3.007533 5.792421 2.422961 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307697 8.759632 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063127 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664642 10.770021 6.003682 6.946034 22 C 6.075833 9.885868 11.548664 6.882472 7.847680 23 C 6.760517 10.151416 11.123770 6.684769 7.900957 24 C 6.290485 9.250092 9.833367 5.536759 7.061169 25 C 4.973157 7.935806 8.917152 4.407179 6.050396 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356291 4.072519 3.683151 3.632073 32 H 7.976571 6.891709 6.553102 4.702682 3.121996 33 H 6.739739 3.371355 4.819688 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672809 11.300081 6.506774 7.189632 38 H 6.778053 10.746990 12.588987 7.901554 8.687678 39 H 7.115988 9.694375 9.672142 5.731799 7.401245 40 H 4.910686 7.321582 7.925058 3.572352 5.577235 41 H 6.562663 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016775 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115150 2.312183 6.119313 3.364116 2.073144 45 H 3.468118 3.841211 6.736668 2.722464 2.044616 46 H 4.222897 4.648066 5.540264 2.598877 5.137940 47 H 3.519457 4.381916 6.627882 3.930628 5.937805 48 H 4.645587 3.478849 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373331 0.000000 9 N 9.058902 11.125150 7.617773 0.000000 10 C 1.321489 1.358154 5.688588 9.811677 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270817 4.339005 2.937753 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701948 6.829591 3.157884 10.329804 6.703240 16 C 4.697469 6.389790 1.303871 8.880533 5.955006 17 C 5.975136 7.989155 2.304894 7.760505 7.295627 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127974 10.255600 6.472093 1.163149 8.968494 20 C 5.548392 7.778884 2.454813 5.389979 6.765638 21 C 6.433610 8.692750 3.724313 4.831485 7.614247 22 C 7.146325 9.399246 4.867688 3.508779 8.213946 23 C 7.079897 9.276832 5.075493 2.592391 8.043708 24 C 6.282675 8.422772 4.238722 3.510132 7.240229 25 C 5.466531 7.634852 2.858027 4.833092 6.560861 26 C 3.970471 4.236540 4.396730 11.259697 4.553489 27 C 4.302727 4.256869 5.161152 11.412798 4.605514 28 C 5.370626 4.787564 6.516202 12.722895 5.422536 29 C 6.071515 5.271218 7.188681 13.818818 6.119097 30 C 5.841225 5.250448 6.664542 13.701315 6.079286 31 C 4.860588 4.753968 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310800 9.501760 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146041 34 H 3.220337 4.959858 1.883495 8.088090 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837856 8.880970 3.348658 7.721339 8.147738 37 H 6.795185 9.018846 4.065617 5.637398 8.007462 38 H 7.966365 10.206081 5.828411 3.488495 9.005221 39 H 6.557349 8.569955 4.881162 3.491464 7.385015 40 H 5.086990 7.131059 2.510440 5.649563 6.148339 41 H 4.084752 4.315102 4.907274 10.598839 4.391761 42 H 7.009715 5.978369 8.265161 14.817332 6.928553 43 H 6.645917 5.945721 7.426262 14.618494 6.865281 44 H 3.260386 3.971233 4.055446 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135516 3.756952 46 H 5.585001 6.840571 2.961148 9.583718 6.565432 47 H 6.613384 7.834645 3.474053 10.542407 7.680089 48 H 6.031486 6.810634 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158652 4.731506 4.782189 3.914761 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465513 21 C 8.280673 6.320712 6.463662 6.130268 6.765419 22 C 9.149050 7.396771 7.524670 7.324616 7.873632 23 C 9.148687 7.595587 7.557667 7.515906 7.905019 24 C 8.275276 6.769651 6.535000 6.570472 6.833003 25 C 7.311275 5.579266 5.285954 5.210502 5.525361 26 C 3.187476 2.502561 1.520227 2.534745 3.002296 27 C 3.547435 3.557401 2.528983 3.631943 3.689083 28 C 4.179705 4.690363 3.804121 4.784725 4.699760 29 C 4.498673 5.047430 4.346545 5.135825 5.140769 30 C 4.214211 4.366170 3.844328 4.425915 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519123 4.804052 5.818810 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685112 5.841078 4.953383 5.698571 37 H 8.522907 6.465586 6.754526 6.299391 7.053927 38 H 9.981511 8.251828 8.484833 8.258919 8.859733 39 H 8.529431 7.239266 6.882686 7.046285 7.166813 40 H 6.775865 5.112857 4.579442 4.582292 4.737590 41 H 3.843129 3.799798 2.721869 3.875351 3.838898 42 H 5.323017 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513044 6.827968 6.574226 11.410094 7.713690 32 H 6.742788 7.899972 7.000946 8.754379 7.067415 33 H 5.678763 7.567937 7.152581 11.175951 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727792 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826044 44 H 3.364401 5.084663 4.956128 9.801098 6.064942 45 H 2.554751 3.868029 3.482112 8.045064 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533904 4.422270 9.434095 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970250 9.002732 8.953858 7.854235 6.653600 27 C 8.631960 9.526694 9.276599 8.065700 6.996294 28 C 10.018276 10.911242 10.636135 9.404703 8.362131 29 C 10.782672 11.776741 11.628586 10.451185 9.325326 30 C 10.267710 11.364894 11.380584 10.295883 9.077247 31 C 8.911581 10.035201 10.113273 9.079634 7.826277 32 H 7.823549 8.251846 7.974968 7.226975 6.743146 33 H 9.005241 9.959589 10.014584 9.120716 8.074690 34 H 5.036429 5.925831 5.772511 4.664974 3.476289 35 H 6.797580 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577511 7.315506 6.349741 42 H 11.861379 12.843072 12.665591 11.468486 10.366066 43 H 11.001873 12.151919 12.250624 11.211196 9.959058 44 H 7.010619 8.165478 8.485956 7.726767 6.498293 45 H 5.331476 6.429953 6.739189 6.040906 4.859254 46 H 6.417607 7.396498 7.258844 6.092111 4.864795 47 H 6.812396 7.961407 8.093382 7.110746 5.799122 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214689 7.003694 7.075283 33 H 3.018910 3.481529 3.849931 3.845897 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273242 9.076814 10.449922 11.100007 10.460132 38 H 9.978302 10.545611 11.931030 12.767675 12.311519 39 H 8.081006 8.106309 9.389810 10.529007 10.516398 40 H 5.844101 6.074374 7.418318 8.428368 8.269211 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686416 4.788441 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954922 4.911327 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702821 8.494179 5.181379 5.218364 37 H 9.080452 8.285087 9.183331 5.565403 6.814438 38 H 10.967211 8.999713 10.797558 6.948128 8.936902 39 H 9.378634 7.280407 9.398023 4.963890 8.061436 40 H 7.076278 6.399111 7.495945 2.707390 5.603934 41 H 3.371094 5.068163 4.058602 3.174318 4.530464 42 H 3.392060 7.764001 4.608199 6.933762 6.070017 43 H 2.137565 7.881410 3.954686 6.553470 4.571054 44 H 2.792006 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549807 3.052572 46 H 4.261734 7.299520 6.146612 2.623854 3.063630 47 H 4.435729 8.523280 6.748379 3.873243 2.518946 48 H 3.082652 7.767274 5.619040 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737206 9.999340 7.254187 5.385847 42 H 11.086352 12.184548 13.838422 11.504249 9.449573 43 H 9.710697 11.110894 13.067710 11.483666 9.191343 44 H 5.971063 7.013157 8.966894 8.252877 6.073598 45 H 4.767247 5.424342 7.242417 6.626238 4.571479 46 H 5.816237 6.863622 8.427883 6.311726 3.970328 47 H 5.433845 7.013338 8.901913 7.516218 5.117618 48 H 6.732685 8.112856 9.909471 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018021 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371650676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827740971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3193 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3109 1496. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003219 -0.000002039 2 9 -0.000000461 -0.000001522 -0.000000862 3 9 0.000002334 0.000003047 0.000001455 4 8 0.000000702 0.000000782 0.000000453 5 7 -0.000002140 0.000000637 0.000001055 6 7 -0.000002459 0.000001651 0.000001518 7 7 -0.000002833 0.000002404 0.000002273 8 7 0.000000458 -0.000000959 -0.000000723 9 7 -0.000000040 0.000001687 0.000001111 10 6 -0.000002764 0.000002264 0.000002272 11 6 -0.000002527 0.000001209 0.000001474 12 6 -0.000001412 -0.000000275 0.000000099 13 6 0.000000119 -0.000000090 -0.000000098 14 6 0.000000835 -0.000001217 -0.000001132 15 6 0.000002431 -0.000001104 -0.000001332 16 6 0.000000446 -0.000001797 -0.000001186 17 6 -0.000000392 -0.000002794 -0.000001743 18 6 -0.000000033 -0.000001611 -0.000001118 19 6 0.000000085 0.000001088 0.000000862 20 6 -0.000000066 -0.000000877 -0.000000611 21 6 -0.000000846 -0.000001382 -0.000000732 22 6 -0.000000946 -0.000000671 -0.000000224 23 6 -0.000000038 0.000000447 0.000000272 24 6 0.000000767 0.000000955 0.000000358 25 6 0.000000698 0.000000327 -0.000000008 26 6 0.000000570 0.000000317 0.000000061 27 6 0.000001262 0.000001507 0.000000722 28 6 0.000001643 0.000001920 0.000000844 29 6 0.000001271 0.000001193 0.000000481 30 6 0.000000558 0.000000028 -0.000000104 31 6 0.000000269 -0.000000409 -0.000000316 32 1 -0.000003141 0.000003159 0.000002857 33 1 -0.000002342 0.000000898 0.000001113 34 1 0.000000611 0.000000498 0.000000143 35 1 0.000000403 -0.000001990 -0.000001424 36 1 -0.000000818 -0.000003467 -0.000002134 37 1 -0.000001462 -0.000002290 -0.000001133 38 1 -0.000001437 -0.000001111 -0.000000350 39 1 0.000001388 0.000001851 0.000000897 40 1 0.000001362 0.000000657 0.000000127 41 1 0.000001593 0.000002095 0.000001004 42 1 0.000001566 0.000001550 0.000000638 43 1 0.000000272 -0.000000574 -0.000000443 44 1 -0.000001907 -0.000001026 -0.000000210 45 1 -0.000001807 -0.000000718 -0.000000063 46 1 0.000002886 -0.000000342 -0.000000923 47 1 0.000002900 -0.000001902 -0.000001963 48 1 0.000002787 -0.000000820 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003467 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 5.91D-12 DEPred=-5.96D-12 R=-9.92D-01 Trust test=-9.92D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.62913466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000020 0.000004 NO Predicted change in Energy=-9.428616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794029 2.825017 3 9 0 2.453625 9.489742 0.045720 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085632 11.151009 5.101073 6 7 0 2.099158 10.864259 5.943967 7 7 0 2.720118 12.465420 4.470022 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815262 4.274204 11.918045 10 6 0 3.051929 11.679428 5.526762 11 6 0 1.474367 12.097744 4.227885 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318532 4.368461 15 6 0 -1.373741 7.096060 3.443592 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745700 11.214967 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089196 6.422513 10.051705 22 6 0 0.858087 5.860005 10.892430 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254318 5.359019 8.967170 25 6 0 1.297620 5.920773 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329742 2.026556 28 6 0 1.341931 9.809626 0.732616 29 6 0 0.382597 10.608159 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711737 6.008384 33 1 0 0.825644 12.483182 3.454273 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739456 7.102569 8.976081 37 1 0 -0.985701 6.857034 10.482777 38 1 0 0.698356 5.840168 11.965563 39 1 0 3.167662 4.944102 8.553200 40 1 0 1.457889 5.943499 7.062758 41 1 0 1.969168 8.714694 2.472974 42 1 0 0.530388 10.966638 -0.887199 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972222 11.058495 4.867396 45 1 0 -0.283424 10.075679 6.173361 46 1 0 -0.493031 6.482797 3.647100 47 1 0 -2.268692 6.487758 3.597701 48 1 0 -1.344309 7.409097 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494343 2.822011 0.000000 6 N 5.903548 5.169919 6.066652 3.049077 1.349048 7 N 7.600617 5.291533 5.338550 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345732 12.620655 13.038711 8.928113 10.060438 10 C 7.186173 5.817394 5.932496 3.982867 2.080086 11 C 6.561679 3.987720 5.025050 3.737042 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650130 2.943414 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945674 5.866508 18 C 2.542094 6.307699 8.759632 4.032416 5.282369 19 C 8.185283 11.505860 12.148089 7.894878 9.063118 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664653 10.770031 6.003694 6.946053 22 C 6.075833 9.885877 11.548673 6.882482 7.847695 23 C 6.760518 10.151416 11.123769 6.684769 7.900949 24 C 6.290487 9.250083 9.833355 5.536747 7.061139 25 C 4.973159 7.935796 8.917139 4.407165 6.050364 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976569 6.891717 6.553127 4.702677 3.121997 33 H 6.739755 3.371367 4.819672 4.225086 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209385 10.602737 6.007184 6.785046 37 H 4.427605 8.672830 11.300101 6.506795 7.189672 38 H 6.778052 10.747006 12.589003 7.901569 8.687705 39 H 7.115990 9.694359 9.672120 5.731778 7.401197 40 H 4.910690 7.321563 7.925033 3.572322 5.577180 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312180 6.119311 3.364116 2.073144 45 H 3.468123 3.841206 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540256 2.598878 5.137938 47 H 3.519447 4.381916 6.627877 3.930629 5.937805 48 H 4.645582 3.478846 4.927512 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373320 0.000000 9 N 9.058887 11.125125 7.617774 0.000000 10 C 1.321489 1.358154 5.688575 9.811652 0.000000 11 C 2.203812 1.321254 5.611512 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270820 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829587 3.157887 10.329810 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975132 7.989157 2.304894 7.760507 7.295623 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127959 10.255577 6.472094 1.163149 8.968469 20 C 5.548381 7.778872 2.454813 5.389980 6.765623 21 C 6.433624 8.692765 3.724317 4.831485 7.614258 22 C 7.146335 9.399255 4.867690 3.508779 8.213952 23 C 7.079883 9.276811 5.075494 2.592391 8.043686 24 C 6.282635 8.422722 4.238720 3.510132 7.240177 25 C 5.466490 7.634805 2.858025 4.833092 6.560810 26 C 3.970481 4.236543 4.396730 11.259697 4.553497 27 C 4.302743 4.256871 5.161150 11.412798 4.605526 28 C 5.370645 4.787571 6.516200 12.722895 5.422553 29 C 6.071532 5.271231 7.188680 13.818818 6.119116 30 C 5.841238 5.250462 6.664542 13.701315 6.079303 31 C 4.860598 4.753978 5.332191 12.487254 5.347596 32 H 2.100277 2.150284 6.310785 9.501727 1.081547 33 H 3.231305 2.149673 6.098002 12.163905 3.146042 34 H 3.220332 4.959843 1.883494 8.088091 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837852 8.880974 3.348658 7.721342 8.147735 37 H 6.795219 9.018886 4.065623 5.637397 8.007498 38 H 7.966389 10.206107 5.828415 3.488495 9.005244 39 H 6.557290 8.569881 4.881159 3.491465 7.384940 40 H 5.086924 7.130985 2.510435 5.649563 6.148262 41 H 4.084767 4.315098 4.907273 10.598839 4.391770 42 H 7.009733 5.978384 8.265160 14.817332 6.928574 43 H 6.645928 5.945738 7.426261 14.618494 6.865297 44 H 3.260385 3.971236 4.055450 10.893037 4.124816 45 H 2.520154 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840562 2.961152 9.583725 6.565427 47 H 6.613384 7.834642 3.474054 10.542411 7.680086 48 H 6.031492 6.810634 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731514 4.782192 3.914760 4.692837 18 C 6.609501 4.329699 4.227930 3.662465 4.346791 19 C 10.259308 8.881904 8.854028 8.890795 9.230504 20 C 7.305624 5.296644 5.227193 4.916818 5.465515 21 C 8.280692 6.320733 6.463674 6.130272 6.765418 22 C 9.149063 7.396789 7.524681 7.324620 7.873632 23 C 9.148674 7.595589 7.557667 7.515908 7.905023 24 C 8.275238 6.769635 6.534990 6.570470 6.833011 25 C 7.311237 5.579248 5.285942 5.210500 5.525368 26 C 3.187475 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784723 4.699755 29 C 4.498679 5.047431 4.346545 5.135824 5.140764 30 C 4.214220 4.366170 3.844328 4.425913 4.669253 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519117 4.804052 5.818805 34 H 4.338180 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077961 5.685121 5.841081 4.953382 5.698567 37 H 8.522949 6.465623 6.754548 6.299399 7.053924 38 H 9.981538 8.251855 8.484849 8.258925 8.859731 39 H 8.529373 7.239238 6.882668 7.046281 7.166823 40 H 6.775803 5.112821 4.579417 4.582287 4.737604 41 H 3.843120 3.799800 2.721869 3.875350 3.838895 42 H 5.323024 6.092463 5.430839 6.189787 6.112514 43 H 4.883194 5.049011 4.694394 5.099569 5.382868 44 H 2.734010 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525819 12.817243 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742780 7.899964 7.000932 8.754347 7.067395 33 H 5.678766 7.567948 7.152584 11.175939 7.999192 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545659 9.826044 44 H 3.364408 5.084677 4.956138 9.801101 6.064950 45 H 2.554751 3.868036 3.482118 8.045068 4.412432 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533897 4.422267 9.434099 5.598106 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953858 7.854224 6.653588 27 C 8.631972 9.526704 9.276599 8.065689 6.996281 28 C 10.018287 10.911252 10.636135 9.404692 8.362118 29 C 10.782683 11.776751 11.628586 10.451174 9.325314 30 C 10.267721 11.364904 11.380585 10.295873 9.077236 31 C 8.911593 10.035211 10.113273 9.079624 7.826266 32 H 7.823557 8.251847 7.974938 7.226916 6.743089 33 H 9.005263 9.959604 10.014574 9.120683 8.074658 34 H 5.036440 5.925840 5.772512 4.664964 3.476276 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315494 6.349727 42 H 11.861390 12.843082 12.665591 11.468475 10.366054 43 H 11.001885 12.151929 12.250624 11.211186 9.959048 44 H 7.010644 8.165498 8.485960 7.726755 6.498280 45 H 5.331500 6.429974 6.739193 6.040893 4.859238 46 H 6.417607 7.396499 7.258850 6.092122 4.864806 47 H 6.812387 7.961400 8.093385 7.110757 5.799134 48 H 7.819728 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430779 6.214711 7.003717 7.075301 33 H 3.018903 3.481514 3.849918 3.845892 3.420914 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273263 9.076834 10.449943 11.100028 10.460154 38 H 9.978318 10.545627 11.931046 12.767692 12.311535 39 H 8.080987 8.106288 9.389789 10.528987 10.516379 40 H 5.844077 6.074348 7.418293 8.428345 8.269189 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686409 4.788433 5.494092 5.260588 47 H 4.010216 4.749821 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954911 4.911315 0.000000 35 H 2.820579 7.100366 4.726622 3.485011 0.000000 36 H 7.826837 8.702813 8.494193 5.181381 5.218363 37 H 9.080474 8.285119 9.183376 5.565421 6.814446 38 H 10.967227 8.999732 10.797588 6.948141 8.936908 39 H 9.378616 7.280321 9.397970 4.963872 8.061431 40 H 7.076257 6.399029 7.495889 2.707359 5.603928 41 H 3.371094 5.068176 4.058583 3.174318 4.530463 42 H 3.392060 7.764026 4.608195 6.933762 6.070016 43 H 2.137565 7.881429 3.954694 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606679 3.797308 2.549808 3.052566 46 H 4.261729 7.299517 6.146601 2.623858 3.063630 47 H 4.435728 8.523277 6.748377 3.873245 2.518947 48 H 3.082648 7.767279 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756255 4.301420 4.962365 2.478615 0.000000 41 H 8.189048 8.737225 9.999355 7.254165 5.385819 42 H 11.086352 12.184569 13.838439 11.504229 9.449550 43 H 9.710699 11.110915 13.067726 11.483648 9.191323 44 H 5.971077 7.013199 8.966925 8.252853 6.073569 45 H 4.767255 5.424383 7.242447 6.626213 4.571444 46 H 5.816235 6.863618 8.427882 6.311740 3.970346 47 H 5.433837 7.013323 8.901902 7.516235 5.117640 48 H 6.732680 8.112855 9.909472 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524537 6.458489 6.095849 4.759807 4.397127 47 H 4.917694 6.928892 6.018019 4.917784 4.842364 48 H 3.562238 5.191764 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371652405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827742820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3481 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000003234 -0.000002112 2 9 -0.000000471 -0.000001521 -0.000000922 3 9 0.000002305 0.000003060 0.000001451 4 8 0.000000644 0.000000900 0.000000307 5 7 -0.000002102 0.000000810 0.000000961 6 7 -0.000002246 0.000001277 0.000001530 7 7 -0.000002965 0.000002253 0.000002228 8 7 0.000000401 -0.000001016 -0.000000766 9 7 -0.000000061 0.000001728 0.000001091 10 6 -0.000002935 0.000002531 0.000002321 11 6 -0.000002352 0.000001363 0.000001458 12 6 -0.000001567 -0.000000467 0.000000161 13 6 0.000000283 -0.000000093 -0.000000111 14 6 0.000000796 -0.000001397 -0.000000970 15 6 0.000002489 -0.000001037 -0.000001276 16 6 0.000000346 -0.000001623 -0.000001272 17 6 -0.000000528 -0.000002831 -0.000001742 18 6 -0.000000000 -0.000001536 -0.000001038 19 6 0.000000002 0.000001086 0.000000782 20 6 -0.000000018 -0.000000923 -0.000000489 21 6 -0.000000833 -0.000001344 -0.000000733 22 6 -0.000000751 -0.000000740 -0.000000299 23 6 -0.000000108 0.000000501 0.000000296 24 6 0.000000740 0.000000942 0.000000454 25 6 0.000000745 0.000000232 0.000000019 26 6 0.000000587 0.000000377 0.000000110 27 6 0.000001354 0.000001517 0.000000623 28 6 0.000001637 0.000001902 0.000000908 29 6 0.000001291 0.000001211 0.000000477 30 6 0.000000600 0.000000022 -0.000000156 31 6 0.000000215 -0.000000352 -0.000000288 32 1 -0.000003173 0.000003148 0.000002837 33 1 -0.000002343 0.000000840 0.000001151 34 1 0.000000524 0.000000486 0.000000247 35 1 0.000000402 -0.000002001 -0.000001422 36 1 -0.000000785 -0.000003516 -0.000002090 37 1 -0.000001481 -0.000002230 -0.000001135 38 1 -0.000001438 -0.000001073 -0.000000363 39 1 0.000001350 0.000001830 0.000000893 40 1 0.000001339 0.000000647 0.000000076 41 1 0.000001575 0.000002099 0.000000998 42 1 0.000001555 0.000001544 0.000000651 43 1 0.000000269 -0.000000578 -0.000000455 44 1 -0.000001894 -0.000001026 -0.000000247 45 1 -0.000001786 -0.000000678 0.000000017 46 1 0.000002855 -0.000000339 -0.000000936 47 1 0.000002894 -0.000001917 -0.000001980 48 1 0.000002788 -0.000000834 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000031 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= -2.09D-11 DEPred=-9.43D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.97206752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.032785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023376 10.794024 2.825017 3 9 0 2.453634 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101072 6 7 0 2.099161 10.864261 5.943956 7 7 0 2.720100 12.465438 4.470019 8 7 0 -0.528353 7.361660 6.474600 9 7 0 3.815257 4.274197 11.918045 10 6 0 3.051922 11.679441 5.526752 11 6 0 1.474350 12.097756 4.227888 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373734 7.096055 3.443591 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201461 7.295587 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745693 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089184 6.422538 10.051707 22 6 0 0.858099 5.860029 10.892433 23 6 0 2.036347 5.324090 10.351617 24 6 0 2.254302 5.358986 8.967167 25 6 0 1.297606 5.920742 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608165 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019779 11.711753 6.008367 33 1 0 0.825619 12.483194 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951520 4.121465 36 1 0 -2.739454 7.102571 8.976083 37 1 0 -0.985677 6.857083 10.482780 38 1 0 0.698379 5.840213 11.965567 39 1 0 3.167635 4.944047 8.553195 40 1 0 1.457864 5.943449 7.062753 41 1 0 1.969174 8.714699 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972226 11.058487 4.867401 45 1 0 -0.283420 10.075673 6.173363 46 1 0 -0.493025 6.482793 3.647102 47 1 0 -2.268687 6.487753 3.597697 48 1 0 -1.344300 7.409092 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869595 5.494336 2.822014 0.000000 6 N 5.903551 5.169916 6.066634 3.049075 1.349048 7 N 7.600613 5.291523 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345731 12.620655 13.038711 8.928113 10.060446 10 C 7.186174 5.817387 5.932480 3.982872 2.080086 11 C 6.561671 3.987712 5.025052 3.737053 1.345318 12 C 4.052623 3.007533 5.792422 2.422961 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866506 18 C 2.542094 6.307697 8.759633 4.032416 5.282370 19 C 8.185282 11.505860 12.148090 7.894878 9.063126 20 C 3.980492 7.581794 9.431819 4.690864 5.974310 21 C 4.701271 8.664643 10.770022 6.003684 6.946037 22 C 6.075833 9.885869 11.548665 6.882474 7.847682 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290485 9.250091 9.833365 5.536757 7.061164 25 C 4.973157 7.935804 8.917150 4.407176 6.050391 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590265 1.356291 4.072519 3.683151 3.632074 32 H 7.976573 6.891710 6.553105 4.702682 3.121996 33 H 6.739743 3.371356 4.819686 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209383 10.602738 6.007183 6.785044 37 H 4.427606 8.672812 11.300084 6.506778 7.189638 38 H 6.778053 10.746993 12.588990 7.901557 8.687682 39 H 7.115988 9.694372 9.672139 5.731796 7.401237 40 H 4.910687 7.321579 7.925055 3.572347 5.577226 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115153 2.312183 6.119313 3.364116 2.073144 45 H 3.468120 3.841211 6.736669 2.722464 2.044616 46 H 4.222896 4.648066 5.540263 2.598877 5.137940 47 H 3.519454 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058900 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157885 10.329806 6.703240 16 C 4.697469 6.389790 1.303871 8.880534 5.955006 17 C 5.975138 7.989157 2.304894 7.760506 7.295628 18 C 5.184269 7.302433 1.376093 6.856753 6.486267 19 C 8.127971 10.255597 6.472094 1.163149 8.968491 20 C 5.548391 7.778883 2.454813 5.389979 6.765636 21 C 6.433613 8.692753 3.724314 4.831485 7.614250 22 C 7.146327 9.399248 4.867688 3.508779 8.213948 23 C 7.079895 9.276829 5.075493 2.592391 8.043705 24 C 6.282668 8.422764 4.238721 3.510132 7.240221 25 C 5.466524 7.634845 2.858027 4.833092 6.560853 26 C 3.970472 4.236540 4.396730 11.259697 4.553490 27 C 4.302729 4.256869 5.161152 11.412798 4.605515 28 C 5.370628 4.787565 6.516202 12.722895 5.422538 29 C 6.071517 5.271219 7.188681 13.818818 6.119099 30 C 5.841226 5.250449 6.664542 13.701315 6.079288 31 C 4.860589 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310799 9.501755 1.081547 33 H 3.231305 2.149673 6.098005 12.163916 3.146041 34 H 3.220336 4.959856 1.883494 8.088091 4.327520 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837858 8.880973 3.348658 7.721339 8.147740 37 H 6.795191 9.018853 4.065618 5.637398 8.007469 38 H 7.966369 10.206086 5.828412 3.488495 9.005226 39 H 6.557339 8.569943 4.881161 3.491464 7.385003 40 H 5.086979 7.131048 2.510439 5.649563 6.148327 41 H 4.084753 4.315102 4.907274 10.598839 4.391762 42 H 7.009716 5.978371 8.265161 14.817332 6.928555 43 H 6.645918 5.945723 7.426262 14.618494 6.865282 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520157 4.199225 2.741642 9.135515 3.756952 46 H 5.585001 6.840571 2.961149 9.583720 6.565431 47 H 6.613384 7.834644 3.474054 10.542409 7.680088 48 H 6.031486 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731509 4.782190 3.914761 4.692839 18 C 6.609502 4.329695 4.227929 3.662465 4.346791 19 C 10.259320 8.881903 8.854028 8.890794 9.230500 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280676 6.320715 6.463664 6.130269 6.765419 22 C 9.149052 7.396774 7.524672 7.324616 7.873633 23 C 9.148685 7.595587 7.557667 7.515907 7.905020 24 C 8.275271 6.769648 6.534998 6.570472 6.833005 25 C 7.311269 5.579263 5.285952 5.210502 5.525362 26 C 3.187475 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179704 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214211 4.366170 3.844328 4.425915 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818809 34 H 4.338191 2.656878 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953383 5.698570 37 H 8.522913 6.465591 6.754529 6.299392 7.053927 38 H 9.981515 8.251832 8.484836 8.258920 8.859733 39 H 8.529422 7.239261 6.882683 7.046284 7.166815 40 H 6.775856 5.112851 4.579438 4.582291 4.737593 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742787 7.899973 7.000945 8.754374 7.067413 33 H 5.678763 7.567939 7.152582 11.175949 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084666 4.956130 9.801098 6.064943 45 H 2.554751 3.868031 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171413 8.521411 5.053211 47 H 2.703750 4.533902 4.422270 9.434097 5.598107 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631962 9.526696 9.276599 8.065699 6.996292 28 C 10.018278 10.911244 10.636136 9.404702 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325324 30 C 10.267711 11.364895 11.380585 10.295882 9.077245 31 C 8.911583 10.035202 10.113273 9.079633 7.826276 32 H 7.823552 8.251848 7.974964 7.226967 6.743137 33 H 9.005244 9.959591 10.014582 9.120711 8.074685 34 H 5.036431 5.925832 5.772512 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349739 42 H 11.861381 12.843073 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959057 44 H 7.010622 8.165480 8.485956 7.726764 6.498290 45 H 5.331479 6.429956 6.739188 6.040903 4.859251 46 H 6.417607 7.396498 7.258845 6.092113 4.864797 47 H 6.812395 7.961406 8.093383 7.110749 5.799125 48 H 7.819727 8.912243 8.891407 7.766869 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430765 6.214692 7.003697 7.075285 33 H 3.018908 3.481527 3.849930 3.845896 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273245 9.076817 10.449926 11.100010 10.460136 38 H 9.978304 10.545614 11.931033 12.767678 12.311521 39 H 8.081004 8.106306 9.389807 10.529005 10.516395 40 H 5.844098 6.074370 7.418314 8.428365 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826835 8.702823 8.494182 5.181379 5.218364 37 H 9.080456 8.285094 9.183338 5.565406 6.814439 38 H 10.967213 8.999717 10.797562 6.948130 8.936903 39 H 9.378632 7.280394 9.398015 4.963887 8.061435 40 H 7.076275 6.399099 7.495936 2.707385 5.603933 41 H 3.371094 5.068165 4.058600 3.174318 4.530464 42 H 3.392060 7.764003 4.608198 6.933762 6.070017 43 H 2.137565 7.881412 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606680 3.797305 2.549806 3.052572 46 H 4.261734 7.299520 6.146610 2.623855 3.063630 47 H 4.435729 8.523280 6.748379 3.873243 2.518946 48 H 3.082651 7.767275 5.619039 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737209 9.999343 7.254184 5.385843 42 H 11.086353 12.184551 13.838425 11.504246 9.449569 43 H 9.710698 11.110897 13.067713 11.483663 9.191340 44 H 5.971066 7.013163 8.966898 8.252873 6.073593 45 H 4.767250 5.424348 7.242421 6.626233 4.571472 46 H 5.816236 6.863621 8.427883 6.311729 3.970331 47 H 5.433843 7.013336 8.901912 7.516221 5.117622 48 H 6.732684 8.112856 9.909472 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371408064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827498375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2020 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003223 -0.000002047 2 9 -0.000000455 -0.000001522 -0.000000865 3 9 0.000002338 0.000003046 0.000001454 4 8 0.000000695 0.000000783 0.000000456 5 7 -0.000002066 0.000000639 0.000001053 6 7 -0.000002506 0.000001673 0.000001512 7 7 -0.000002832 0.000002420 0.000002250 8 7 0.000000459 -0.000000953 -0.000000735 9 7 0.000000025 0.000001647 0.000001169 10 6 -0.000002757 0.000002227 0.000002290 11 6 -0.000002607 0.000001205 0.000001476 12 6 -0.000001395 -0.000000249 0.000000099 13 6 0.000000105 -0.000000095 -0.000000106 14 6 0.000000838 -0.000001212 -0.000001135 15 6 0.000002426 -0.000001109 -0.000001337 16 6 0.000000428 -0.000001797 -0.000001184 17 6 -0.000000385 -0.000002787 -0.000001755 18 6 -0.000000052 -0.000001615 -0.000001102 19 6 -0.000000228 0.000001276 0.000000586 20 6 -0.000000065 -0.000000872 -0.000000632 21 6 -0.000000825 -0.000001400 -0.000000648 22 6 -0.000000769 -0.000000752 -0.000000285 23 6 0.000000069 0.000000384 0.000000364 24 6 0.000000746 0.000000940 0.000000562 25 6 0.000000771 0.000000290 -0.000000006 26 6 0.000000573 0.000000314 0.000000052 27 6 0.000001250 0.000001508 0.000000735 28 6 0.000001649 0.000001916 0.000000849 29 6 0.000001272 0.000001195 0.000000476 30 6 0.000000547 0.000000031 -0.000000096 31 6 0.000000273 -0.000000420 -0.000000311 32 1 -0.000003120 0.000003160 0.000002868 33 1 -0.000002325 0.000000895 0.000001128 34 1 0.000000620 0.000000497 0.000000141 35 1 0.000000406 -0.000001992 -0.000001423 36 1 -0.000000819 -0.000003469 -0.000002128 37 1 -0.000001479 -0.000002281 -0.000001139 38 1 -0.000001457 -0.000001096 -0.000000398 39 1 0.000001342 0.000001874 0.000000884 40 1 0.000001351 0.000000661 0.000000114 41 1 0.000001591 0.000002097 0.000001002 42 1 0.000001568 0.000001551 0.000000634 43 1 0.000000271 -0.000000574 -0.000000443 44 1 -0.000001904 -0.000001036 -0.000000207 45 1 -0.000001809 -0.000000716 -0.000000072 46 1 0.000002888 -0.000000342 -0.000000923 47 1 0.000002902 -0.000001901 -0.000001963 48 1 0.000002788 -0.000000820 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003469 RMS 0.000001452 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 0.000000038 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= 8.64D-12 DEPred=-7.03D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.58514213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.659285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980036 6.701043 2 9 0 -2.023375 10.794030 2.825018 3 9 0 2.453623 9.489740 0.045719 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085634 11.151008 5.101073 6 7 0 2.099159 10.864258 5.943968 7 7 0 2.720120 12.465418 4.470022 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815262 4.274207 11.918045 10 6 0 3.051930 11.679426 5.526763 11 6 0 1.474369 12.097743 4.227885 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318533 4.368462 15 6 0 -1.373742 7.096061 3.443592 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745702 11.214967 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089198 6.422510 10.051705 22 6 0 0.858086 5.860003 10.892430 23 6 0 2.036350 5.324097 10.351617 24 6 0 2.254320 5.359023 8.967171 25 6 0 1.297622 5.920777 8.135311 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341930 9.809625 0.732616 29 6 0 0.382596 10.608159 0.125777 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019783 11.711734 6.008384 33 1 0 0.825646 12.483182 3.454273 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951528 4.121468 36 1 0 -2.739457 7.102566 8.976081 37 1 0 -0.985704 6.857028 10.482777 38 1 0 0.698354 5.840163 11.965562 39 1 0 3.167665 4.944110 8.553201 40 1 0 1.457892 5.943505 7.062759 41 1 0 1.969167 8.714693 2.472973 42 1 0 0.530387 10.966637 -0.887199 43 1 0 -1.543318 11.551547 0.427776 44 1 0 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6.297668 9.523104 4.945675 5.866509 18 C 2.542094 6.307699 8.759632 4.032416 5.282369 19 C 8.185282 11.505859 12.148089 7.894878 9.063116 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664654 10.770032 6.003695 6.946055 22 C 6.075833 9.885878 11.548674 6.882483 7.847696 23 C 6.760518 10.151416 11.123769 6.684769 7.900947 24 C 6.290487 9.250082 9.833354 5.536746 7.061135 25 C 4.973159 7.935795 8.917138 4.407163 6.050360 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976570 6.891717 6.553129 4.702677 3.121997 33 H 6.739758 3.371367 4.819672 4.225086 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785048 37 H 4.427605 8.672832 11.300103 6.506797 7.189676 38 H 6.778052 10.747007 12.589005 7.901571 8.687708 39 H 7.115990 9.694357 9.672118 5.731776 7.401191 40 H 4.910690 7.321561 7.925031 3.572318 5.577174 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115167 2.312180 6.119311 3.364116 2.073144 45 H 3.468125 3.841205 6.736672 2.722466 2.044615 46 H 4.222892 4.648063 5.540255 2.598878 5.137938 47 H 3.519446 4.381916 6.627877 3.930629 5.937805 48 H 4.645581 3.478846 4.927511 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058885 11.125121 7.617773 0.000000 10 C 1.321489 1.358154 5.688574 9.811648 0.000000 11 C 2.203812 1.321254 5.611511 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829587 3.157887 10.329810 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975133 7.989158 2.304894 7.760507 7.295624 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127956 10.255574 6.472094 1.163149 8.968466 20 C 5.548380 7.778871 2.454813 5.389979 6.765621 21 C 6.433625 8.692766 3.724317 4.831484 7.614260 22 C 7.146336 9.399256 4.867691 3.508778 8.213953 23 C 7.079881 9.276808 5.075494 2.592391 8.043683 24 C 6.282630 8.422717 4.238720 3.510132 7.240172 25 C 5.466485 7.634800 2.858025 4.833092 6.560805 26 C 3.970482 4.236544 4.396730 11.259697 4.553498 27 C 4.302744 4.256872 5.161150 11.412798 4.605527 28 C 5.370646 4.787573 6.516200 12.722895 5.422555 29 C 6.071533 5.271233 7.188680 13.818818 6.119118 30 C 5.841239 5.250463 6.664541 13.701314 6.079304 31 C 4.860599 4.753979 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310784 9.501723 1.081547 33 H 3.231305 2.149673 6.098001 12.163902 3.146042 34 H 3.220331 4.959842 1.883494 8.088090 4.327509 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837853 8.880975 3.348658 7.721342 8.147736 37 H 6.795223 9.018891 4.065624 5.637397 8.007502 38 H 7.966391 10.206109 5.828415 3.488495 9.005246 39 H 6.557283 8.569873 4.881158 3.491465 7.384932 40 H 5.086917 7.130978 2.510434 5.649562 6.148254 41 H 4.084769 4.315098 4.907273 10.598838 4.391771 42 H 7.009734 5.978386 8.265160 14.817332 6.928575 43 H 6.645929 5.945739 7.426261 14.618493 6.865298 44 H 3.260384 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840562 2.961153 9.583726 6.565427 47 H 6.613384 7.834642 3.474055 10.542412 7.680086 48 H 6.031492 6.810634 4.159029 11.274095 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158660 4.731516 4.782192 3.914760 4.692836 18 C 6.609501 4.329699 4.227930 3.662466 4.346791 19 C 10.259305 8.881903 8.854028 8.890795 9.230504 20 C 7.305624 5.296645 5.227193 4.916819 5.465516 21 C 8.280694 6.320735 6.463676 6.130273 6.765418 22 C 9.149064 7.396790 7.524681 7.324620 7.873632 23 C 9.148672 7.595588 7.557667 7.515908 7.905024 24 C 8.275234 6.769633 6.534989 6.570470 6.833012 25 C 7.311234 5.579246 5.285941 5.210500 5.525370 26 C 3.187475 2.502562 1.520227 2.534743 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690365 3.804121 4.784723 4.699755 29 C 4.498680 5.047432 4.346545 5.135823 5.140763 30 C 4.214220 4.366170 3.844328 4.425913 4.669253 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519116 4.804052 5.818805 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077963 5.685122 5.841081 4.953382 5.698566 37 H 8.522953 6.465627 6.754550 6.299400 7.053923 38 H 9.981541 8.251857 8.484850 8.258925 8.859731 39 H 8.529366 7.239234 6.882666 7.046280 7.166825 40 H 6.775797 5.112817 4.579415 4.582287 4.737605 41 H 3.843120 3.799800 2.721869 3.875349 3.838895 42 H 5.323025 6.092463 5.430839 6.189787 6.112513 43 H 4.883195 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199845 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713691 32 H 6.742779 7.899965 7.000932 8.754343 7.067393 33 H 5.678766 7.567950 7.152584 11.175937 7.999191 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727793 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364409 5.084679 4.956139 9.801100 6.064950 45 H 2.554751 3.868038 3.482118 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521417 5.053215 47 H 2.703748 4.533896 4.422267 9.434099 5.598107 48 H 3.435149 5.727508 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953858 7.854223 6.653587 27 C 8.631973 9.526705 9.276599 8.065688 6.996280 28 C 10.018288 10.911253 10.636135 9.404691 8.362117 29 C 10.782684 11.776752 11.628586 10.451173 9.325313 30 C 10.267722 11.364905 11.380585 10.295872 9.077235 31 C 8.911594 10.035212 10.113273 9.079623 7.826265 32 H 7.823558 8.251848 7.974935 7.226909 6.743083 33 H 9.005265 9.959605 10.014573 9.120679 8.074654 34 H 5.036441 5.925840 5.772512 4.664963 3.476274 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959410 8.577511 7.315493 6.349726 42 H 11.861391 12.843083 12.665591 11.468474 10.366053 43 H 11.001886 12.151930 12.250624 11.211185 9.959047 44 H 7.010646 8.165500 8.485960 7.726753 6.498278 45 H 5.331502 6.429975 6.739192 6.040890 4.859235 46 H 6.417607 7.396499 7.258851 6.092123 4.864807 47 H 6.812387 7.961400 8.093386 7.110759 5.799136 48 H 7.819728 8.912244 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430780 6.214713 7.003719 7.075303 33 H 3.018902 3.481514 3.849918 3.845892 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273265 9.076836 10.449945 11.100030 10.460156 38 H 9.978319 10.545629 11.931048 12.767693 12.311537 39 H 8.080985 8.106286 9.389787 10.528986 10.516377 40 H 5.844075 6.074345 7.418291 8.428343 8.269187 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436761 48 H 2.665498 3.207390 3.968313 4.286394 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954910 4.911314 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826837 8.702815 8.494195 5.181381 5.218363 37 H 9.080476 8.285123 9.183380 5.565423 6.814447 38 H 10.967228 8.999734 10.797590 6.948142 8.936908 39 H 9.378615 7.280312 9.397964 4.963870 8.061431 40 H 7.076255 6.399020 7.495884 2.707356 5.603927 41 H 3.371094 5.068177 4.058583 3.174318 4.530463 42 H 3.392060 7.764028 4.608195 6.933762 6.070016 43 H 2.137565 7.881431 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052566 46 H 4.261729 7.299517 6.146601 2.623858 3.063630 47 H 4.435728 8.523277 6.748378 3.873245 2.518947 48 H 3.082648 7.767279 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303321 4.963164 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737227 9.999357 7.254163 5.385817 42 H 11.086353 12.184571 13.838440 11.504227 9.449548 43 H 9.710700 11.110917 13.067728 11.483646 9.191322 44 H 5.971080 7.013203 8.966927 8.252850 6.073565 45 H 4.767257 5.424387 7.242450 6.626210 4.571440 46 H 5.816234 6.863618 8.427882 6.311743 3.970349 47 H 5.433835 7.013322 8.901901 7.516238 5.117644 48 H 6.732679 8.112855 9.909472 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759807 4.397127 47 H 4.917694 6.928891 6.018018 4.917784 4.842363 48 H 3.562237 5.191763 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371719266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827809709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3605 144. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 924. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000003234 -0.000002107 2 9 -0.000000478 -0.000001521 -0.000000922 3 9 0.000002303 0.000003061 0.000001455 4 8 0.000000650 0.000000897 0.000000308 5 7 -0.000002154 0.000000817 0.000000976 6 7 -0.000002224 0.000001242 0.000001536 7 7 -0.000002979 0.000002239 0.000002260 8 7 0.000000409 -0.000001018 -0.000000773 9 7 -0.000000063 0.000001728 0.000001090 10 6 -0.000002932 0.000002580 0.000002281 11 6 -0.000002290 0.000001364 0.000001435 12 6 -0.000001575 -0.000000470 0.000000165 13 6 0.000000274 -0.000000103 -0.000000105 14 6 0.000000799 -0.000001388 -0.000000971 15 6 0.000002484 -0.000001040 -0.000001280 16 6 0.000000340 -0.000001628 -0.000001271 17 6 -0.000000522 -0.000002832 -0.000001747 18 6 -0.000000009 -0.000001539 -0.000001015 19 6 0.000000097 0.000001032 0.000000865 20 6 -0.000000027 -0.000000916 -0.000000504 21 6 -0.000000853 -0.000001334 -0.000000733 22 6 -0.000000834 -0.000000699 -0.000000276 23 6 -0.000000105 0.000000498 0.000000295 24 6 0.000000743 0.000000949 0.000000368 25 6 0.000000735 0.000000242 -0.000000004 26 6 0.000000591 0.000000376 0.000000116 27 6 0.000001361 0.000001514 0.000000618 28 6 0.000001635 0.000001909 0.000000897 29 6 0.000001289 0.000001207 0.000000482 30 6 0.000000604 0.000000021 -0.000000157 31 6 0.000000213 -0.000000341 -0.000000301 32 1 -0.000003185 0.000003144 0.000002837 33 1 -0.000002348 0.000000839 0.000001152 34 1 0.000000524 0.000000490 0.000000242 35 1 0.000000404 -0.000002000 -0.000001423 36 1 -0.000000783 -0.000003514 -0.000002095 37 1 -0.000001472 -0.000002233 -0.000001140 38 1 -0.000001437 -0.000001072 -0.000000347 39 1 0.000001364 0.000001821 0.000000888 40 1 0.000001337 0.000000645 0.000000082 41 1 0.000001579 0.000002097 0.000001001 42 1 0.000001556 0.000001544 0.000000654 43 1 0.000000270 -0.000000579 -0.000000453 44 1 -0.000001896 -0.000001024 -0.000000246 45 1 -0.000001789 -0.000000681 0.000000023 46 1 0.000002860 -0.000000340 -0.000000935 47 1 0.000002896 -0.000001914 -0.000001979 48 1 0.000002789 -0.000000833 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001451 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 0.000000035 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= -1.86D-11 DEPred=-8.66D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.39979169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 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0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.282742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980037 6.701043 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085628 11.151010 5.101071 6 7 0 2.099162 10.864261 5.943956 7 7 0 2.720100 12.465438 4.470019 8 7 0 -0.528353 7.361661 6.474601 9 7 0 3.815257 4.274198 11.918045 10 6 0 3.051923 11.679440 5.526751 11 6 0 1.474350 12.097755 4.227888 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443591 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295586 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745694 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860028 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254303 5.358988 8.967167 25 6 0 1.297607 5.920743 8.135308 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019780 11.711752 6.008366 33 1 0 0.825619 12.483194 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739454 7.102569 8.976082 37 1 0 -0.985678 6.857081 10.482780 38 1 0 0.698378 5.840212 11.965567 39 1 0 3.167637 4.944050 8.553196 40 1 0 1.457865 5.943451 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972226 11.058488 4.867401 45 1 0 -0.283420 10.075673 6.173364 46 1 0 -0.493026 6.482793 3.647102 47 1 0 -2.268687 6.487753 3.597697 48 1 0 -1.344300 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869595 5.494336 2.822014 0.000000 6 N 5.903552 5.169916 6.066633 3.049075 1.349048 7 N 7.600614 5.291523 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060445 10 C 7.186175 5.817387 5.932480 3.982873 2.080086 11 C 6.561672 3.987712 5.025052 3.737053 1.345318 12 C 4.052624 3.007533 5.792422 2.422961 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744856 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866507 18 C 2.542094 6.307697 8.759633 4.032416 5.282370 19 C 8.185281 11.505859 12.148089 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974310 21 C 4.701271 8.664644 10.770023 6.003684 6.946037 22 C 6.075833 9.885869 11.548666 6.882474 7.847683 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290485 9.250090 9.833365 5.536757 7.061163 25 C 4.973157 7.935804 8.917150 4.407176 6.050390 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922778 2.347202 3.613452 4.795263 4.638889 31 C 5.590265 1.356291 4.072519 3.683151 3.632074 32 H 7.976574 6.891710 6.553104 4.702682 3.121996 33 H 6.739743 3.371356 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602739 6.007184 6.785045 37 H 4.427606 8.672812 11.300085 6.506778 7.189640 38 H 6.778053 10.746993 12.588991 7.901557 8.687683 39 H 7.115988 9.694372 9.672138 5.731795 7.401235 40 H 4.910687 7.321578 7.925054 3.572346 5.577224 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988992 6.016776 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115154 2.312183 6.119313 3.364116 2.073144 45 H 3.468122 3.841211 6.736669 2.722464 2.044616 46 H 4.222895 4.648065 5.540263 2.598877 5.137940 47 H 3.519453 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811673 0.000000 11 C 2.203812 1.321254 5.611517 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687491 15 C 5.701948 6.829591 3.157885 10.329806 6.703240 16 C 4.697469 6.389790 1.303871 8.880534 5.955006 17 C 5.975139 7.989158 2.304894 7.760506 7.295629 18 C 5.184269 7.302434 1.376093 6.856753 6.486267 19 C 8.127971 10.255596 6.472094 1.163149 8.968490 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433614 8.692754 3.724314 4.831485 7.614251 22 C 7.146328 9.399249 4.867688 3.508779 8.213949 23 C 7.079894 9.276828 5.075493 2.592391 8.043705 24 C 6.282667 8.422763 4.238721 3.510132 7.240220 25 C 5.466523 7.634844 2.858027 4.833092 6.560852 26 C 3.970472 4.236540 4.396730 11.259697 4.553490 27 C 4.302728 4.256869 5.161152 11.412798 4.605515 28 C 5.370628 4.787565 6.516202 12.722895 5.422538 29 C 6.071516 5.271219 7.188681 13.818818 6.119099 30 C 5.841226 5.250449 6.664542 13.701314 6.079288 31 C 4.860589 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310798 9.501755 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146041 34 H 3.220336 4.959856 1.883494 8.088090 4.327520 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837859 8.880974 3.348658 7.721339 8.147741 37 H 6.795193 9.018855 4.065618 5.637398 8.007471 38 H 7.966371 10.206087 5.828412 3.488495 9.005227 39 H 6.557337 8.569941 4.881161 3.491464 7.385001 40 H 5.086977 7.131046 2.510439 5.649563 6.148325 41 H 4.084753 4.315102 4.907274 10.598839 4.391762 42 H 7.009716 5.978371 8.265161 14.817332 6.928555 43 H 6.645918 5.945722 7.426262 14.618493 6.865282 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520157 4.199225 2.741641 9.135515 3.756952 46 H 5.585001 6.840571 2.961149 9.583720 6.565431 47 H 6.613384 7.834645 3.474054 10.542409 7.680088 48 H 6.031486 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731509 4.782190 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230500 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280677 6.320715 6.463664 6.130269 6.765419 22 C 9.149053 7.396774 7.524672 7.324616 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905020 24 C 8.275269 6.769647 6.534998 6.570472 6.833005 25 C 7.311268 5.579262 5.285952 5.210502 5.525363 26 C 3.187475 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631943 3.689082 28 C 4.179704 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214211 4.366170 3.844328 4.425915 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519122 4.804052 5.818809 34 H 4.338191 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077957 5.685116 5.841080 4.953383 5.698569 37 H 8.522915 6.465592 6.754530 6.299392 7.053927 38 H 9.981516 8.251832 8.484836 8.258920 8.859733 39 H 8.529420 7.239260 6.882682 7.046284 7.166816 40 H 6.775854 5.112849 4.579437 4.582291 4.737594 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742787 7.899975 7.000946 8.754374 7.067413 33 H 5.678763 7.567940 7.152582 11.175948 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084667 4.956130 9.801097 6.064943 45 H 2.554751 3.868032 3.482113 8.045063 4.412428 46 H 2.756352 4.800022 4.171413 8.521411 5.053212 47 H 2.703750 4.533902 4.422270 9.434097 5.598108 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631963 9.526696 9.276599 8.065698 6.996292 28 C 10.018278 10.911244 10.636136 9.404701 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325324 30 C 10.267712 11.364896 11.380584 10.295881 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826275 32 H 7.823553 8.251849 7.974964 7.226965 6.743136 33 H 9.005245 9.959591 10.014582 9.120710 8.074684 34 H 5.036431 5.925832 5.772511 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315504 6.349738 42 H 11.861381 12.843074 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959056 44 H 7.010622 8.165480 8.485955 7.726763 6.498290 45 H 5.331480 6.429956 6.739188 6.040902 4.859250 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961406 8.093384 7.110750 5.799126 48 H 7.819728 8.912243 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430765 6.214691 7.003696 7.075284 33 H 3.018908 3.481527 3.849930 3.845896 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291978 9.588567 10.018197 9.197051 37 H 8.273246 9.076818 10.449926 11.100011 10.460136 38 H 9.978305 10.545614 11.931033 12.767678 12.311522 39 H 8.081003 8.106306 9.389806 10.529004 10.516394 40 H 5.844097 6.074369 7.418314 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820580 7.100367 4.726616 3.485011 0.000000 36 H 7.826836 8.702824 8.494183 5.181380 5.218364 37 H 9.080456 8.285096 9.183339 5.565406 6.814439 38 H 10.967213 8.999719 10.797563 6.948130 8.936903 39 H 9.378631 7.280391 9.398013 4.963886 8.061435 40 H 7.076274 6.399096 7.495935 2.707384 5.603933 41 H 3.371094 5.068164 4.058600 3.174318 4.530464 42 H 3.392060 7.764003 4.608199 6.933762 6.070017 43 H 2.137565 7.881412 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261733 7.299520 6.146610 2.623855 3.063630 47 H 4.435729 8.523280 6.748378 3.873244 2.518946 48 H 3.082651 7.767275 5.619038 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737210 9.999343 7.254183 5.385842 42 H 11.086353 12.184552 13.838425 11.504246 9.449569 43 H 9.710699 11.110897 13.067713 11.483662 9.191340 44 H 5.971067 7.013164 8.966899 8.252872 6.073591 45 H 4.767251 5.424350 7.242422 6.626232 4.571471 46 H 5.816235 6.863621 8.427883 6.311730 3.970332 47 H 5.433842 7.013336 8.901911 7.516223 5.117624 48 H 6.732683 8.112856 9.909472 8.021020 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371379837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827470150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3481 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003219 -0.000002048 2 9 -0.000000454 -0.000001520 -0.000000863 3 9 0.000002340 0.000003045 0.000001454 4 8 0.000000698 0.000000782 0.000000464 5 7 -0.000002050 0.000000642 0.000001035 6 7 -0.000002512 0.000001694 0.000001541 7 7 -0.000002847 0.000002417 0.000002239 8 7 0.000000453 -0.000000958 -0.000000712 9 7 -0.000000020 0.000001673 0.000001129 10 6 -0.000002745 0.000002201 0.000002291 11 6 -0.000002631 0.000001218 0.000001474 12 6 -0.000001385 -0.000000243 0.000000090 13 6 0.000000087 -0.000000099 -0.000000108 14 6 0.000000843 -0.000001202 -0.000001143 15 6 0.000002423 -0.000001115 -0.000001341 16 6 0.000000433 -0.000001801 -0.000001185 17 6 -0.000000347 -0.000002795 -0.000001760 18 6 -0.000000040 -0.000001626 -0.000001087 19 6 0.000000046 0.000001115 0.000000829 20 6 -0.000000073 -0.000000866 -0.000000641 21 6 -0.000000834 -0.000001390 -0.000000724 22 6 -0.000000941 -0.000000670 -0.000000225 23 6 -0.000000027 0.000000439 0.000000272 24 6 0.000000759 0.000000953 0.000000373 25 6 0.000000699 0.000000328 -0.000000001 26 6 0.000000576 0.000000308 0.000000047 27 6 0.000001244 0.000001508 0.000000741 28 6 0.000001647 0.000001918 0.000000846 29 6 0.000001275 0.000001192 0.000000477 30 6 0.000000543 0.000000032 -0.000000093 31 6 0.000000274 -0.000000425 -0.000000313 32 1 -0.000003113 0.000003159 0.000002873 33 1 -0.000002321 0.000000897 0.000001134 34 1 0.000000622 0.000000496 0.000000135 35 1 0.000000408 -0.000001993 -0.000001423 36 1 -0.000000823 -0.000003464 -0.000002133 37 1 -0.000001464 -0.000002292 -0.000001132 38 1 -0.000001437 -0.000001110 -0.000000358 39 1 0.000001382 0.000001854 0.000000897 40 1 0.000001362 0.000000654 0.000000131 41 1 0.000001591 0.000002097 0.000001002 42 1 0.000001568 0.000001552 0.000000633 43 1 0.000000271 -0.000000573 -0.000000443 44 1 -0.000001904 -0.000001037 -0.000000202 45 1 -0.000001807 -0.000000716 -0.000000077 46 1 0.000002889 -0.000000342 -0.000000922 47 1 0.000002902 -0.000001900 -0.000001962 48 1 0.000002788 -0.000000819 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000038 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= 3.05D-11 DEPred=-8.28D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.80827301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09635 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13395 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 -0.00000 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0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.450212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701043 2 9 0 -2.023375 10.794031 2.825018 3 9 0 2.453622 9.489739 0.045718 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085634 11.151008 5.101073 6 7 0 2.099159 10.864258 5.943968 7 7 0 2.720121 12.465417 4.470022 8 7 0 -0.528353 7.361667 6.474602 9 7 0 3.815263 4.274208 11.918046 10 6 0 3.051931 11.679425 5.526763 11 6 0 1.474370 12.097743 4.227885 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318533 4.368462 15 6 0 -1.373743 7.096061 3.443592 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745703 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089199 6.422508 10.051705 22 6 0 0.858085 5.860001 10.892430 23 6 0 2.036351 5.324098 10.351618 24 6 0 2.254321 5.359026 8.967171 25 6 0 1.297624 5.920779 8.135311 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197635 9.329741 2.026555 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382595 10.608159 0.125777 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019784 11.711733 6.008384 33 1 0 0.825647 12.483181 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739458 7.102565 8.976080 37 1 0 -0.985707 6.857024 10.482776 38 1 0 0.698351 5.840160 11.965562 39 1 0 3.167668 4.944115 8.553202 40 1 0 1.457894 5.943510 7.062759 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530386 10.966637 -0.887200 43 1 0 -1.543318 11.551548 0.427776 44 1 0 -0.972220 11.058497 4.867396 45 1 0 -0.283423 10.075679 6.173361 46 1 0 -0.493033 6.482798 3.647099 47 1 0 -2.268695 6.487760 3.597702 48 1 0 -1.344312 7.409099 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410563 3.869599 5.494344 2.822010 0.000000 6 N 5.903550 5.169919 6.066654 3.049077 1.349048 7 N 7.600620 5.291533 5.338552 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620655 13.038711 8.928113 10.060435 10 C 7.186176 5.817394 5.932499 3.982866 2.080086 11 C 6.561682 3.987721 5.025051 3.737041 1.345318 12 C 4.052632 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744851 3.805211 5.650129 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297669 9.523104 4.945675 5.866510 18 C 2.542094 6.307699 8.759632 4.032417 5.282369 19 C 8.185283 11.505859 12.148089 7.894878 9.063116 20 C 3.980493 7.581795 9.431818 4.690864 5.974305 21 C 4.701270 8.664655 10.770033 6.003696 6.946056 22 C 6.075833 9.885878 11.548675 6.882484 7.847697 23 C 6.760519 10.151416 11.123770 6.684769 7.900947 24 C 6.290487 9.250081 9.833353 5.536745 7.061132 25 C 4.973160 7.935794 8.917137 4.407162 6.050358 26 C 5.253352 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922780 2.347202 3.613452 4.795263 4.638897 31 C 5.590268 1.356292 4.072519 3.683150 3.632080 32 H 7.976571 6.891718 6.553130 4.702677 3.121997 33 H 6.739759 3.371367 4.819672 4.225085 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007185 6.785050 37 H 4.427605 8.672833 11.300104 6.506799 7.189678 38 H 6.778052 10.747008 12.589007 7.901572 8.687710 39 H 7.115990 9.694356 9.672117 5.731775 7.401188 40 H 4.910690 7.321560 7.925029 3.572316 5.577170 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016785 43 H 7.363401 2.559503 4.513597 5.765325 5.376944 44 H 4.115169 2.312180 6.119311 3.364116 2.073144 45 H 3.468127 3.841205 6.736672 2.722466 2.044615 46 H 4.222891 4.648063 5.540254 2.598878 5.137938 47 H 3.519444 4.381916 6.627876 3.930629 5.937805 48 H 4.645580 3.478846 4.927511 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058884 11.125120 7.617774 0.000000 10 C 1.321489 1.358154 5.688573 9.811647 0.000000 11 C 2.203812 1.321254 5.611510 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687488 15 C 5.701950 6.829587 3.157888 10.329811 6.703239 16 C 4.697463 6.389787 1.303871 8.880535 5.955000 17 C 5.975134 7.989159 2.304894 7.760507 7.295624 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127955 10.255572 6.472095 1.163149 8.968465 20 C 5.548380 7.778870 2.454813 5.389980 6.765621 21 C 6.433627 8.692768 3.724317 4.831485 7.614261 22 C 7.146337 9.399256 4.867691 3.508779 8.213954 23 C 7.079880 9.276807 5.075494 2.592391 8.043682 24 C 6.282627 8.422714 4.238720 3.510132 7.240168 25 C 5.466482 7.634797 2.858024 4.833092 6.560802 26 C 3.970482 4.236544 4.396730 11.259697 4.553498 27 C 4.302745 4.256872 5.161150 11.412798 4.605527 28 C 5.370647 4.787573 6.516200 12.722895 5.422556 29 C 6.071534 5.271233 7.188680 13.818818 6.119118 30 C 5.841239 5.250464 6.664541 13.701314 6.079304 31 C 4.860599 4.753979 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501721 1.081547 33 H 3.231305 2.149673 6.098001 12.163902 3.146042 34 H 3.220331 4.959841 1.883494 8.088091 4.327508 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837854 8.880977 3.348658 7.721342 8.147737 37 H 6.795226 9.018894 4.065624 5.637397 8.007505 38 H 7.966393 10.206111 5.828416 3.488495 9.005248 39 H 6.557279 8.569868 4.881158 3.491465 7.384926 40 H 5.086912 7.130973 2.510434 5.649563 6.148249 41 H 4.084769 4.315098 4.907272 10.598839 4.391771 42 H 7.009735 5.978387 8.265160 14.817332 6.928576 43 H 6.645930 5.945740 7.426261 14.618494 6.865299 44 H 3.260384 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741641 9.135518 3.756951 46 H 5.585002 6.840562 2.961154 9.583728 6.565427 47 H 6.613384 7.834641 3.474055 10.542413 7.680086 48 H 6.031492 6.810634 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158661 4.731517 4.782193 3.914760 4.692836 18 C 6.609501 4.329700 4.227930 3.662466 4.346791 19 C 10.259305 8.881903 8.854028 8.890795 9.230505 20 C 7.305623 5.296645 5.227194 4.916819 5.465516 21 C 8.280695 6.320736 6.463676 6.130273 6.765418 22 C 9.149065 7.396791 7.524682 7.324620 7.873633 23 C 9.148672 7.595588 7.557667 7.515908 7.905025 24 C 8.275232 6.769632 6.534988 6.570470 6.833013 25 C 7.311231 5.579244 5.285940 5.210500 5.525370 26 C 3.187476 2.502562 1.520227 2.534743 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689078 28 C 4.179706 4.690365 3.804121 4.784723 4.699754 29 C 4.498680 5.047432 4.346545 5.135823 5.140763 30 C 4.214221 4.366170 3.844328 4.425913 4.669253 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548027 33 H 1.080685 2.849640 3.519116 4.804052 5.818805 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077964 5.685124 5.841082 4.953382 5.698565 37 H 8.522956 6.465629 6.754551 6.299400 7.053923 38 H 9.981543 8.251859 8.484851 8.258926 8.859731 39 H 8.529362 7.239232 6.882665 7.046280 7.166826 40 H 6.775793 5.112814 4.579413 4.582286 4.737607 41 H 3.843120 3.799800 2.721869 3.875349 3.838894 42 H 5.323025 6.092463 5.430839 6.189787 6.112513 43 H 4.883195 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713691 32 H 6.742779 7.899966 7.000932 8.754341 7.067392 33 H 5.678766 7.567951 7.152585 11.175936 7.999191 34 H 2.422469 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241522 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364409 5.084680 4.956139 9.801100 6.064950 45 H 2.554751 3.868039 3.482119 8.045067 4.412433 46 H 2.756353 4.800020 4.171415 8.521418 5.053215 47 H 2.703748 4.533895 4.422267 9.434100 5.598107 48 H 3.435149 5.727508 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953858 7.854222 6.653586 27 C 8.631974 9.526706 9.276599 8.065687 6.996279 28 C 10.018289 10.911254 10.636136 9.404690 8.362116 29 C 10.782685 11.776753 11.628587 10.451172 9.325312 30 C 10.267723 11.364905 11.380585 10.295871 9.077234 31 C 8.911595 10.035212 10.113273 9.079622 7.826265 32 H 7.823560 8.251849 7.974934 7.226905 6.743080 33 H 9.005266 9.959606 10.014572 9.120677 8.074652 34 H 5.036442 5.925841 5.772512 4.664962 3.476274 35 H 6.797585 8.063926 8.384218 7.524795 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959410 8.577511 7.315493 6.349725 42 H 11.861392 12.843083 12.665591 11.468473 10.366052 43 H 11.001886 12.151931 12.250624 11.211184 9.959046 44 H 7.010647 8.165501 8.485960 7.726751 6.498277 45 H 5.331504 6.429976 6.739192 6.040889 4.859234 46 H 6.417607 7.396500 7.258852 6.092125 4.864809 47 H 6.812386 7.961400 8.093387 7.110760 5.799137 48 H 7.819728 8.912245 8.891413 7.766877 6.490521 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430781 6.214714 7.003720 7.075303 33 H 3.018903 3.481514 3.849919 3.845892 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588566 10.018197 9.197053 37 H 8.273267 9.076838 10.449946 11.100031 10.460157 38 H 9.978320 10.545630 11.931049 12.767694 12.311538 39 H 8.080984 8.106285 9.389786 10.528984 10.516376 40 H 5.844073 6.074343 7.418289 8.428342 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005105 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954909 4.911314 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826838 8.702816 8.494196 5.181381 5.218363 37 H 9.080477 8.285126 9.183382 5.565424 6.814447 38 H 10.967229 8.999736 10.797592 6.948143 8.936908 39 H 9.378613 7.280306 9.397961 4.963869 8.061430 40 H 7.076253 6.399014 7.495880 2.707354 5.603927 41 H 3.371094 5.068178 4.058583 3.174318 4.530463 42 H 3.392060 7.764029 4.608196 6.933762 6.070016 43 H 2.137565 7.881431 3.954696 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052566 46 H 4.261729 7.299517 6.146600 2.623859 3.063630 47 H 4.435728 8.523277 6.748378 3.873246 2.518947 48 H 3.082648 7.767279 5.619034 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737229 9.999359 7.254161 5.385815 42 H 11.086353 12.184573 13.838442 11.504226 9.449546 43 H 9.710700 11.110918 13.067729 11.483645 9.191320 44 H 5.971081 7.013205 8.966928 8.252848 6.073563 45 H 4.767258 5.424390 7.242451 6.626208 4.571437 46 H 5.816233 6.863618 8.427882 6.311744 3.970350 47 H 5.433834 7.013321 8.901901 7.516240 5.117646 48 H 6.732679 8.112855 9.909472 8.021030 5.636724 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524536 6.458488 6.095848 4.759807 4.397127 47 H 4.917694 6.928891 6.018018 4.917784 4.842363 48 H 3.562237 5.191763 4.590866 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371346668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827437130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000003231 -0.000002103 2 9 -0.000000480 -0.000001523 -0.000000923 3 9 0.000002303 0.000003062 0.000001455 4 8 0.000000654 0.000000901 0.000000306 5 7 -0.000002179 0.000000829 0.000000989 6 7 -0.000002213 0.000001216 0.000001522 7 7 -0.000002979 0.000002245 0.000002271 8 7 0.000000409 -0.000001020 -0.000000777 9 7 -0.000000061 0.000001727 0.000001092 10 6 -0.000002941 0.000002602 0.000002275 11 6 -0.000002259 0.000001346 0.000001425 12 6 -0.000001579 -0.000000475 0.000000169 13 6 0.000000278 -0.000000100 -0.000000106 14 6 0.000000800 -0.000001391 -0.000000971 15 6 0.000002486 -0.000001040 -0.000001280 16 6 0.000000346 -0.000001628 -0.000001272 17 6 -0.000000528 -0.000002835 -0.000001743 18 6 -0.000000014 -0.000001530 -0.000001023 19 6 0.000000019 0.000001078 0.000000796 20 6 -0.000000019 -0.000000921 -0.000000497 21 6 -0.000000831 -0.000001344 -0.000000727 22 6 -0.000000768 -0.000000731 -0.000000295 23 6 -0.000000110 0.000000501 0.000000291 24 6 0.000000741 0.000000941 0.000000444 25 6 0.000000743 0.000000234 0.000000017 26 6 0.000000592 0.000000380 0.000000120 27 6 0.000001365 0.000001513 0.000000616 28 6 0.000001634 0.000001910 0.000000896 29 6 0.000001290 0.000001207 0.000000483 30 6 0.000000605 0.000000020 -0.000000158 31 6 0.000000211 -0.000000337 -0.000000302 32 1 -0.000003189 0.000003144 0.000002835 33 1 -0.000002351 0.000000838 0.000001151 34 1 0.000000520 0.000000488 0.000000247 35 1 0.000000401 -0.000001999 -0.000001423 36 1 -0.000000785 -0.000003515 -0.000002095 37 1 -0.000001477 -0.000002228 -0.000001136 38 1 -0.000001435 -0.000001070 -0.000000361 39 1 0.000001351 0.000001825 0.000000892 40 1 0.000001338 0.000000644 0.000000075 41 1 0.000001579 0.000002097 0.000001001 42 1 0.000001556 0.000001544 0.000000655 43 1 0.000000270 -0.000000580 -0.000000453 44 1 -0.000001898 -0.000001023 -0.000000247 45 1 -0.000001790 -0.000000684 0.000000027 46 1 0.000002859 -0.000000340 -0.000000934 47 1 0.000002895 -0.000001914 -0.000001979 48 1 0.000002789 -0.000000833 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000037 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= -3.68D-11 DEPred=-9.45D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.77430773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 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-0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.501174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980036 6.701042 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085629 11.151010 5.101071 6 7 0 2.099162 10.864260 5.943955 7 7 0 2.720100 12.465438 4.470019 8 7 0 -0.528353 7.361661 6.474601 9 7 0 3.815258 4.274198 11.918045 10 6 0 3.051924 11.679440 5.526751 11 6 0 1.474350 12.097755 4.227888 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443591 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295585 8.058544 18 6 0 -0.887475 7.036879 7.762692 19 6 0 3.017580 4.745694 11.214968 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860028 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254303 5.358988 8.967168 25 6 0 1.297607 5.920744 8.135308 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851132 31 6 0 -0.902508 10.449402 2.143535 32 1 0 4.019780 11.711752 6.008365 33 1 0 0.825619 12.483194 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739455 7.102568 8.976082 37 1 0 -0.985679 6.857081 10.482780 38 1 0 0.698377 5.840212 11.965567 39 1 0 3.167637 4.944051 8.553196 40 1 0 1.457866 5.943451 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972226 11.058487 4.867402 45 1 0 -0.283419 10.075673 6.173364 46 1 0 -0.493026 6.482793 3.647102 47 1 0 -2.268688 6.487754 3.597697 48 1 0 -1.344301 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410558 3.869595 5.494336 2.822014 0.000000 6 N 5.903553 5.169915 6.066632 3.049075 1.349048 7 N 7.600614 5.291523 5.338546 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341737 9 N 9.345731 12.620655 13.038712 8.928113 10.060445 10 C 7.186176 5.817386 5.932480 3.982873 2.080086 11 C 6.561672 3.987711 5.025052 3.737054 1.345318 12 C 4.052624 3.007533 5.792422 2.422961 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744856 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198234 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866507 18 C 2.542094 6.307697 8.759633 4.032416 5.282370 19 C 8.185282 11.505859 12.148090 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974310 21 C 4.701271 8.664643 10.770023 6.003684 6.946038 22 C 6.075833 9.885869 11.548666 6.882474 7.847683 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290485 9.250090 9.833365 5.536756 7.061163 25 C 4.973157 7.935804 8.917150 4.407176 6.050389 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601751 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053952 30 C 6.922779 2.347202 3.613452 4.795263 4.638889 31 C 5.590266 1.356291 4.072519 3.683151 3.632074 32 H 7.976575 6.891710 6.553104 4.702682 3.121996 33 H 6.739744 3.371355 4.819687 4.225100 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602739 6.007184 6.785046 37 H 4.427606 8.672812 11.300085 6.506779 7.189640 38 H 6.778053 10.746993 12.588991 7.901557 8.687684 39 H 7.115988 9.694372 9.672138 5.731795 7.401234 40 H 4.910687 7.321578 7.925054 3.572346 5.577224 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988993 6.016776 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115155 2.312183 6.119313 3.364116 2.073144 45 H 3.468122 3.841211 6.736669 2.722464 2.044616 46 H 4.222895 4.648065 5.540263 2.598877 5.137940 47 H 3.519453 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811673 0.000000 11 C 2.203812 1.321254 5.611517 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687491 15 C 5.701948 6.829591 3.157885 10.329807 6.703240 16 C 4.697469 6.389791 1.303871 8.880534 5.955007 17 C 5.975140 7.989159 2.304894 7.760506 7.295630 18 C 5.184270 7.302434 1.376093 6.856753 6.486268 19 C 8.127971 10.255597 6.472094 1.163149 8.968490 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433614 8.692754 3.724314 4.831485 7.614251 22 C 7.146328 9.399249 4.867688 3.508779 8.213950 23 C 7.079894 9.276829 5.075493 2.592392 8.043705 24 C 6.282667 8.422763 4.238721 3.510132 7.240220 25 C 5.466523 7.634845 2.858027 4.833092 6.560852 26 C 3.970471 4.236540 4.396730 11.259697 4.553489 27 C 4.302728 4.256870 5.161152 11.412798 4.605515 28 C 5.370627 4.787565 6.516202 12.722895 5.422537 29 C 6.071516 5.271219 7.188681 13.818818 6.119098 30 C 5.841225 5.250448 6.664542 13.701314 6.079287 31 C 4.860589 4.753968 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310799 9.501755 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146041 34 H 3.220335 4.959857 1.883494 8.088090 4.327520 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837860 8.880975 3.348658 7.721339 8.147742 37 H 6.795194 9.018856 4.065618 5.637398 8.007472 38 H 7.966371 10.206088 5.828412 3.488495 9.005228 39 H 6.557336 8.569941 4.881161 3.491464 7.385001 40 H 5.086977 7.131046 2.510439 5.649563 6.148324 41 H 4.084752 4.315102 4.907274 10.598839 4.391762 42 H 7.009715 5.978370 8.265161 14.817332 6.928554 43 H 6.645917 5.945722 7.426262 14.618494 6.865282 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.585001 6.840571 2.961150 9.583721 6.565432 47 H 6.613384 7.834645 3.474054 10.542410 7.680089 48 H 6.031486 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158656 4.731510 4.782191 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890794 9.230501 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280677 6.320715 6.463664 6.130269 6.765420 22 C 9.149053 7.396774 7.524672 7.324617 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905021 24 C 8.275269 6.769647 6.534998 6.570472 6.833006 25 C 7.311268 5.579261 5.285952 5.210502 5.525363 26 C 3.187475 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631943 3.689082 28 C 4.179704 4.690363 3.804121 4.784725 4.699760 29 C 4.498673 5.047431 4.346545 5.135825 5.140768 30 C 4.214211 4.366170 3.844328 4.425915 4.669256 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519122 4.804052 5.818809 34 H 4.338191 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077957 5.685116 5.841080 4.953383 5.698569 37 H 8.522915 6.465592 6.754530 6.299392 7.053927 38 H 9.981516 8.251832 8.484836 8.258920 8.859734 39 H 8.529420 7.239259 6.882682 7.046284 7.166816 40 H 6.775854 5.112849 4.579437 4.582291 4.737594 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517351 7.879108 11.761413 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742788 7.899976 7.000947 8.754374 7.067414 33 H 5.678763 7.567940 7.152582 11.175949 7.999194 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084667 4.956130 9.801097 6.064943 45 H 2.554751 3.868033 3.482113 8.045063 4.412428 46 H 2.756352 4.800021 4.171413 8.521412 5.053212 47 H 2.703750 4.533901 4.422270 9.434098 5.598108 48 H 3.435149 5.727511 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653597 27 C 8.631963 9.526696 9.276599 8.065698 6.996292 28 C 10.018278 10.911245 10.636136 9.404701 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325324 30 C 10.267712 11.364896 11.380584 10.295881 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826275 32 H 7.823554 8.251849 7.974964 7.226965 6.743136 33 H 9.005245 9.959591 10.014582 9.120710 8.074684 34 H 5.036432 5.925833 5.772511 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349738 42 H 11.861381 12.843074 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959056 44 H 7.010622 8.165480 8.485955 7.726763 6.498289 45 H 5.331480 6.429956 6.739187 6.040901 4.859249 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961407 8.093384 7.110750 5.799126 48 H 7.819728 8.912243 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430764 6.214691 7.003696 7.075284 33 H 3.018909 3.481528 3.849930 3.845896 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291979 9.588567 10.018197 9.197051 37 H 8.273246 9.076818 10.449926 11.100011 10.460136 38 H 9.978305 10.545615 11.931033 12.767678 12.311522 39 H 8.081003 8.106306 9.389807 10.529004 10.516394 40 H 5.844097 6.074369 7.418314 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826836 8.702826 8.494183 5.181380 5.218364 37 H 9.080456 8.285097 9.183339 5.565406 6.814439 38 H 10.967214 8.999720 10.797563 6.948131 8.936903 39 H 9.378631 7.280391 9.398013 4.963886 8.061435 40 H 7.076274 6.399096 7.495935 2.707384 5.603933 41 H 3.371094 5.068164 4.058600 3.174318 4.530464 42 H 3.392060 7.764002 4.608199 6.933762 6.070017 43 H 2.137565 7.881411 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261734 7.299521 6.146611 2.623855 3.063630 47 H 4.435729 8.523280 6.748378 3.873244 2.518946 48 H 3.082651 7.767275 5.619038 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737210 9.999344 7.254183 5.385842 42 H 11.086353 12.184552 13.838425 11.504246 9.449569 43 H 9.710699 11.110897 13.067713 11.483662 9.191340 44 H 5.971068 7.013164 8.966899 8.252871 6.073591 45 H 4.767252 5.424350 7.242422 6.626231 4.571470 46 H 5.816235 6.863621 8.427883 6.311731 3.970333 47 H 5.433842 7.013336 8.901912 7.516223 5.117624 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371207280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827297593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2920 2758. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003223 -0.000002054 2 9 -0.000000453 -0.000001519 -0.000000863 3 9 0.000002340 0.000003045 0.000001455 4 8 0.000000701 0.000000778 0.000000467 5 7 -0.000002046 0.000000641 0.000001011 6 7 -0.000002506 0.000001714 0.000001578 7 7 -0.000002864 0.000002401 0.000002232 8 7 0.000000461 -0.000000940 -0.000000762 9 7 0.000000041 0.000001635 0.000001184 10 6 -0.000002735 0.000002188 0.000002285 11 6 -0.000002636 0.000001246 0.000001476 12 6 -0.000001387 -0.000000245 0.000000083 13 6 0.000000069 -0.000000104 -0.000000106 14 6 0.000000842 -0.000001197 -0.000001133 15 6 0.000002419 -0.000001118 -0.000001343 16 6 0.000000411 -0.000001797 -0.000001196 17 6 -0.000000372 -0.000002783 -0.000001765 18 6 -0.000000062 -0.000001634 -0.000001058 19 6 -0.000000291 0.000001316 0.000000532 20 6 -0.000000064 -0.000000865 -0.000000653 21 6 -0.000000816 -0.000001411 -0.000000630 22 6 -0.000000746 -0.000000762 -0.000000291 23 6 0.000000095 0.000000369 0.000000373 24 6 0.000000744 0.000000936 0.000000602 25 6 0.000000782 0.000000290 0.000000001 26 6 0.000000580 0.000000302 0.000000043 27 6 0.000001241 0.000001507 0.000000745 28 6 0.000001647 0.000001920 0.000000844 29 6 0.000001277 0.000001190 0.000000477 30 6 0.000000541 0.000000033 -0.000000089 31 6 0.000000272 -0.000000426 -0.000000316 32 1 -0.000003113 0.000003157 0.000002875 33 1 -0.000002317 0.000000896 0.000001141 34 1 0.000000629 0.000000496 0.000000131 35 1 0.000000414 -0.000001997 -0.000001421 36 1 -0.000000825 -0.000003465 -0.000002126 37 1 -0.000001483 -0.000002283 -0.000001139 38 1 -0.000001461 -0.000001095 -0.000000407 39 1 0.000001335 0.000001881 0.000000883 40 1 0.000001352 0.000000662 0.000000113 41 1 0.000001591 0.000002097 0.000001002 42 1 0.000001568 0.000001552 0.000000633 43 1 0.000000271 -0.000000573 -0.000000443 44 1 -0.000001902 -0.000001037 -0.000000198 45 1 -0.000001804 -0.000000716 -0.000000079 46 1 0.000002890 -0.000000343 -0.000000923 47 1 0.000002906 -0.000001899 -0.000001963 48 1 0.000002788 -0.000000819 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000043 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= -2.18D-11 DEPred=-9.50D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.44154570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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=-1.113497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980034 6.701043 2 9 0 -2.023375 10.794032 2.825019 3 9 0 2.453621 9.489738 0.045718 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085635 11.151008 5.101073 6 7 0 2.099160 10.864257 5.943968 7 7 0 2.720123 12.465416 4.470021 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815263 4.274209 11.918046 10 6 0 3.051932 11.679424 5.526762 11 6 0 1.474371 12.097742 4.227885 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373743 7.096062 3.443592 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201464 7.295583 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745704 11.214968 20 6 0 0.113073 6.454866 8.663756 21 6 0 -0.089201 6.422505 10.051704 22 6 0 0.858084 5.859999 10.892430 23 6 0 2.036351 5.324098 10.351618 24 6 0 2.254323 5.359029 8.967172 25 6 0 1.297625 5.920782 8.135312 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197635 9.329740 2.026555 28 6 0 1.341929 9.809623 0.732615 29 6 0 0.382595 10.608158 0.125777 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019785 11.711732 6.008384 33 1 0 0.825649 12.483181 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951529 4.121469 36 1 0 -2.739458 7.102564 8.976080 37 1 0 -0.985709 6.857019 10.482776 38 1 0 0.698349 5.840155 11.965562 39 1 0 3.167670 4.944120 8.553202 40 1 0 1.457897 5.943515 7.062760 41 1 0 1.969166 8.714692 2.472972 42 1 0 0.530386 10.966636 -0.887200 43 1 0 -1.543318 11.551548 0.427776 44 1 0 -0.972219 11.058497 4.867396 45 1 0 -0.283423 10.075679 6.173361 46 1 0 -0.493034 6.482799 3.647099 47 1 0 -2.268695 6.487761 3.597702 48 1 0 -1.344313 7.409100 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410564 3.869599 5.494345 2.822010 0.000000 6 N 5.903551 5.169919 6.066655 3.049077 1.349048 7 N 7.600621 5.291533 5.338553 4.400517 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345732 12.620654 13.038711 8.928113 10.060434 10 C 7.186177 5.817394 5.932500 3.982866 2.080086 11 C 6.561683 3.987721 5.025051 3.737041 1.345318 12 C 4.052633 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805212 5.650129 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297669 9.523104 4.945675 5.866511 18 C 2.542094 6.307700 8.759632 4.032417 5.282369 19 C 8.185282 11.505859 12.148089 7.894878 9.063115 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701270 8.664656 10.770034 6.003697 6.946058 22 C 6.075833 9.885879 11.548676 6.882485 7.847698 23 C 6.760519 10.151416 11.123770 6.684769 7.900946 24 C 6.290487 9.250080 9.833352 5.536744 7.061130 25 C 4.973160 7.935793 8.917136 4.407161 6.050356 26 C 5.253352 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576945 29 C 7.845740 3.620655 2.355084 4.944346 5.053961 30 C 6.922781 2.347202 3.613452 4.795263 4.638897 31 C 5.590269 1.356292 4.072519 3.683150 3.632080 32 H 7.976572 6.891718 6.553130 4.702677 3.121997 33 H 6.739760 3.371368 4.819672 4.225085 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216568 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785051 37 H 4.427605 8.672835 11.300106 6.506800 7.189682 38 H 6.778052 10.747009 12.589008 7.901573 8.687712 39 H 7.115991 9.694354 9.672115 5.731773 7.401184 40 H 4.910691 7.321558 7.925027 3.572314 5.577166 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016786 43 H 7.363402 2.559503 4.513597 5.765325 5.376944 44 H 4.115170 2.312180 6.119312 3.364116 2.073144 45 H 3.468128 3.841205 6.736672 2.722466 2.044615 46 H 4.222891 4.648063 5.540254 2.598878 5.137938 47 H 3.519443 4.381916 6.627876 3.930629 5.937805 48 H 4.645579 3.478846 4.927511 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058883 11.125119 7.617774 0.000000 10 C 1.321488 1.358154 5.688573 9.811646 0.000000 11 C 2.203812 1.321254 5.611510 11.217220 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837902 2.467770 10.021154 5.687488 15 C 5.701950 6.829587 3.157888 10.329811 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955000 17 C 5.975135 7.989160 2.304894 7.760507 7.295625 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127954 10.255571 6.472094 1.163149 8.968464 20 C 5.548380 7.778870 2.454813 5.389979 6.765621 21 C 6.433629 8.692770 3.724317 4.831484 7.614264 22 C 7.146338 9.399258 4.867691 3.508778 8.213956 23 C 7.079879 9.276806 5.075494 2.592391 8.043681 24 C 6.282625 8.422711 4.238720 3.510132 7.240165 25 C 5.466479 7.634794 2.858024 4.833092 6.560799 26 C 3.970483 4.236544 4.396729 11.259697 4.553498 27 C 4.302745 4.256872 5.161150 11.412798 4.605528 28 C 5.370647 4.787573 6.516200 12.722895 5.422556 29 C 6.071534 5.271234 7.188679 13.818818 6.119119 30 C 5.841240 5.250464 6.664541 13.701314 6.079305 31 C 4.860599 4.753979 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501719 1.081547 33 H 3.231305 2.149673 6.098001 12.163901 3.146042 34 H 3.220331 4.959841 1.883494 8.088090 4.327508 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837855 8.880978 3.348658 7.721342 8.147738 37 H 6.795230 9.018898 4.065624 5.637397 8.007509 38 H 7.966396 10.206114 5.828416 3.488495 9.005251 39 H 6.557274 8.569863 4.881158 3.491465 7.384921 40 H 5.086907 7.130968 2.510434 5.649562 6.148243 41 H 4.084770 4.315098 4.907272 10.598839 4.391771 42 H 7.009736 5.978387 8.265159 14.817332 6.928577 43 H 6.645930 5.945740 7.426261 14.618493 6.865299 44 H 3.260384 3.971236 4.055450 10.893035 4.124816 45 H 2.520154 4.199225 2.741641 9.135518 3.756951 46 H 5.585003 6.840561 2.961154 9.583728 6.565427 47 H 6.613384 7.834641 3.474055 10.542413 7.680086 48 H 6.031493 6.810634 4.159030 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731518 4.782193 3.914760 4.692835 18 C 6.609501 4.329700 4.227931 3.662466 4.346791 19 C 10.259304 8.881902 8.854027 8.890795 9.230505 20 C 7.305623 5.296645 5.227194 4.916819 5.465516 21 C 8.280697 6.320738 6.463678 6.130273 6.765418 22 C 9.149067 7.396793 7.524683 7.324621 7.873633 23 C 9.148671 7.595588 7.557667 7.515908 7.905025 24 C 8.275229 6.769630 6.534987 6.570470 6.833014 25 C 7.311229 5.579243 5.285939 5.210500 5.525371 26 C 3.187476 2.502562 1.520227 2.534743 3.002294 27 C 3.547432 3.557402 2.528983 3.631940 3.689078 28 C 4.179706 4.690365 3.804121 4.784723 4.699754 29 C 4.498680 5.047432 4.346545 5.135823 5.140763 30 C 4.214221 4.366170 3.844328 4.425913 4.669252 31 C 3.565263 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591204 7.548027 33 H 1.080685 2.849640 3.519116 4.804052 5.818805 34 H 4.338179 2.656877 1.921419 2.480038 3.058315 35 H 4.872050 2.747354 2.170375 1.093202 2.158649 36 H 8.077965 5.685125 5.841082 4.953382 5.698565 37 H 8.522960 6.465632 6.754553 6.299401 7.053923 38 H 9.981546 8.251861 8.484853 8.258926 8.859731 39 H 8.529358 7.239229 6.882663 7.046280 7.166827 40 H 6.775788 5.112811 4.579411 4.582286 4.737608 41 H 3.843120 3.799800 2.721869 3.875349 3.838894 42 H 5.323026 6.092463 5.430839 6.189787 6.112513 43 H 4.883196 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713691 32 H 6.742779 7.899966 7.000932 8.754340 7.067392 33 H 5.678767 7.567952 7.152585 11.175936 7.999191 34 H 2.422469 4.141952 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241522 9.657875 6.846729 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826045 44 H 3.364410 5.084681 4.956140 9.801100 6.064950 45 H 2.554751 3.868040 3.482119 8.045066 4.412433 46 H 2.756353 4.800019 4.171415 8.521418 5.053215 47 H 2.703748 4.533894 4.422267 9.434100 5.598107 48 H 3.435149 5.727507 5.398277 10.192257 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854221 6.653585 27 C 8.631975 9.526707 9.276599 8.065686 6.996278 28 C 10.018290 10.911255 10.636136 9.404689 8.362115 29 C 10.782686 11.776754 11.628586 10.451171 9.325311 30 C 10.267724 11.364906 11.380585 10.295871 9.077233 31 C 8.911596 10.035213 10.113273 9.079622 7.826264 32 H 7.823562 8.251851 7.974933 7.226902 6.743076 33 H 9.005268 9.959608 10.014572 9.120675 8.074650 34 H 5.036443 5.925842 5.772512 4.664961 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151427 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959411 8.577511 7.315492 6.349724 42 H 11.861393 12.843084 12.665591 11.468472 10.366051 43 H 11.001887 12.151931 12.250624 11.211183 9.959045 44 H 7.010649 8.165502 8.485960 7.726750 6.498275 45 H 5.331506 6.429978 6.739192 6.040887 4.859232 46 H 6.417607 7.396500 7.258853 6.092126 4.864810 47 H 6.812386 7.961400 8.093387 7.110762 5.799138 48 H 7.819728 8.912245 8.891413 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430781 6.214714 7.003720 7.075304 33 H 3.018902 3.481514 3.849919 3.845892 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273268 9.076840 10.449948 11.100033 10.460159 38 H 9.978321 10.545631 11.931051 12.767696 12.311539 39 H 8.080982 8.106283 9.389784 10.528983 10.516374 40 H 5.844071 6.074341 7.418287 8.428340 8.269184 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466090 5.684564 6.107404 5.411575 46 H 3.330379 3.686407 4.788431 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005105 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954909 4.911313 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826838 8.702817 8.494197 5.181382 5.218363 37 H 9.080479 8.285131 9.183386 5.565426 6.814448 38 H 10.967230 8.999740 10.797595 6.948144 8.936909 39 H 9.378612 7.280300 9.397957 4.963867 8.061430 40 H 7.076252 6.399008 7.495876 2.707352 5.603926 41 H 3.371094 5.068178 4.058583 3.174318 4.530463 42 H 3.392060 7.764030 4.608196 6.933762 6.070016 43 H 2.137565 7.881432 3.954696 6.553470 4.571054 44 H 2.792003 5.162236 2.694248 3.639105 2.571644 45 H 4.094196 4.606678 3.797308 2.549808 3.052565 46 H 4.261729 7.299517 6.146600 2.623859 3.063630 47 H 4.435727 8.523277 6.748378 3.873246 2.518947 48 H 3.082648 7.767280 5.619034 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325094 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963164 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737231 9.999360 7.254159 5.385812 42 H 11.086353 12.184574 13.838443 11.504224 9.449545 43 H 9.710700 11.110920 13.067730 11.483643 9.191319 44 H 5.971082 7.013208 8.966931 8.252846 6.073560 45 H 4.767259 5.424393 7.242453 6.626205 4.571434 46 H 5.816233 6.863618 8.427882 6.311746 3.970352 47 H 5.433833 7.013319 8.901900 7.516241 5.117648 48 H 6.732678 8.112855 9.909472 8.021031 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524535 6.458487 6.095848 4.759807 4.397127 47 H 4.917693 6.928891 6.018018 4.917784 4.842363 48 H 3.562237 5.191762 4.590865 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371414197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827504678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000003230 -0.000002099 2 9 -0.000000480 -0.000001525 -0.000000925 3 9 0.000002303 0.000003062 0.000001455 4 8 0.000000653 0.000000904 0.000000305 5 7 -0.000002204 0.000000840 0.000001008 6 7 -0.000002202 0.000001188 0.000001496 7 7 -0.000002971 0.000002252 0.000002282 8 7 0.000000418 -0.000001032 -0.000000759 9 7 -0.000000069 0.000001733 0.000001084 10 6 -0.000002951 0.000002625 0.000002276 11 6 -0.000002237 0.000001323 0.000001417 12 6 -0.000001581 -0.000000476 0.000000175 13 6 0.000000289 -0.000000096 -0.000000104 14 6 0.000000801 -0.000001393 -0.000000973 15 6 0.000002487 -0.000001038 -0.000001280 16 6 0.000000341 -0.000001630 -0.000001260 17 6 -0.000000520 -0.000002839 -0.000001750 18 6 -0.000000013 -0.000001526 -0.000001026 19 6 0.000000136 0.000001006 0.000000899 20 6 -0.000000028 -0.000000916 -0.000000501 21 6 -0.000000858 -0.000001327 -0.000000744 22 6 -0.000000856 -0.000000688 -0.000000269 23 6 -0.000000116 0.000000504 0.000000290 24 6 0.000000744 0.000000950 0.000000339 25 6 0.000000723 0.000000244 -0.000000010 26 6 0.000000592 0.000000382 0.000000121 27 6 0.000001369 0.000001513 0.000000612 28 6 0.000001633 0.000001910 0.000000897 29 6 0.000001289 0.000001207 0.000000483 30 6 0.000000607 0.000000019 -0.000000160 31 6 0.000000209 -0.000000332 -0.000000300 32 1 -0.000003192 0.000003144 0.000002834 33 1 -0.000002355 0.000000838 0.000001147 34 1 0.000000516 0.000000490 0.000000247 35 1 0.000000399 -0.000001996 -0.000001425 36 1 -0.000000781 -0.000003515 -0.000002098 37 1 -0.000001468 -0.000002231 -0.000001142 38 1 -0.000001434 -0.000001071 -0.000000340 39 1 0.000001368 0.000001815 0.000000887 40 1 0.000001336 0.000000643 0.000000084 41 1 0.000001579 0.000002097 0.000001002 42 1 0.000001556 0.000001544 0.000000656 43 1 0.000000270 -0.000000580 -0.000000453 44 1 -0.000001899 -0.000001023 -0.000000249 45 1 -0.000001791 -0.000000685 0.000000029 46 1 0.000002859 -0.000000340 -0.000000934 47 1 0.000002894 -0.000001915 -0.000001979 48 1 0.000002789 -0.000000833 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 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= 4.27D-11 DEPred=-1.11D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.39660451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00905 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 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D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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=-1.128274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980036 6.701042 2 9 0 -2.023375 10.794025 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085629 11.151010 5.101071 6 7 0 2.099163 10.864260 5.943955 7 7 0 2.720100 12.465438 4.470018 8 7 0 -0.528353 7.361661 6.474601 9 7 0 3.815257 4.274199 11.918045 10 6 0 3.051924 11.679440 5.526750 11 6 0 1.474350 12.097756 4.227888 12 6 0 -0.145477 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443591 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295585 8.058543 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017580 4.745695 11.214968 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860028 10.892433 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254303 5.358988 8.967168 25 6 0 1.297607 5.920744 8.135308 26 6 0 0.057075 9.646512 2.764080 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449402 2.143536 32 1 0 4.019781 11.711752 6.008364 33 1 0 0.825618 12.483195 3.454283 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739455 7.102567 8.976082 37 1 0 -0.985679 6.857081 10.482780 38 1 0 0.698377 5.840212 11.965567 39 1 0 3.167637 4.944051 8.553196 40 1 0 1.457866 5.943451 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966647 -0.887194 43 1 0 -1.543315 11.551548 0.427778 44 1 0 -0.972225 11.058487 4.867402 45 1 0 -0.283419 10.075673 6.173364 46 1 0 -0.493026 6.482793 3.647102 47 1 0 -2.268688 6.487754 3.597697 48 1 0 -1.344301 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410558 3.869595 5.494336 2.822014 0.000000 6 N 5.903554 5.169915 6.066632 3.049075 1.349048 7 N 7.600615 5.291522 5.338546 4.400531 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038712 8.928113 10.060444 10 C 7.186177 5.817386 5.932479 3.982873 2.080086 11 C 6.561673 3.987711 5.025052 3.737054 1.345318 12 C 4.052625 3.007533 5.792422 2.422961 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744855 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297666 9.523105 4.945674 5.866508 18 C 2.542094 6.307697 8.759633 4.032416 5.282371 19 C 8.185281 11.505859 12.148090 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974310 21 C 4.701271 8.664643 10.770023 6.003684 6.946038 22 C 6.075833 9.885869 11.548666 6.882474 7.847683 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290485 9.250090 9.833365 5.536756 7.061162 25 C 4.973157 7.935803 8.917150 4.407176 6.050389 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423285 3.627202 2.350919 2.645232 3.575216 28 C 7.601751 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922779 2.347202 3.613452 4.795263 4.638888 31 C 5.590266 1.356291 4.072519 3.683151 3.632073 32 H 7.976576 6.891709 6.553103 4.702682 3.121996 33 H 6.739744 3.371355 4.819688 4.225100 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602739 6.007184 6.785047 37 H 4.427606 8.672812 11.300085 6.506779 7.189641 38 H 6.778053 10.746993 12.588991 7.901557 8.687684 39 H 7.115988 9.694371 9.672139 5.731795 7.401234 40 H 4.910686 7.321578 7.925054 3.572346 5.577224 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988993 6.016775 43 H 7.363399 2.559503 4.513596 5.765325 5.376936 44 H 4.115155 2.312183 6.119313 3.364116 2.073144 45 H 3.468123 3.841211 6.736668 2.722464 2.044616 46 H 4.222894 4.648065 5.540263 2.598877 5.137940 47 H 3.519452 4.381915 6.627882 3.930628 5.937805 48 H 4.645584 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058899 11.125146 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811673 0.000000 11 C 2.203812 1.321254 5.611517 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829591 3.157886 10.329807 6.703240 16 C 4.697469 6.389791 1.303871 8.880534 5.955007 17 C 5.975141 7.989160 2.304894 7.760505 7.295631 18 C 5.184270 7.302435 1.376093 6.856753 6.486268 19 C 8.127971 10.255597 6.472094 1.163149 8.968491 20 C 5.548392 7.778884 2.454813 5.389979 6.765638 21 C 6.433615 8.692755 3.724314 4.831485 7.614252 22 C 7.146329 9.399250 4.867688 3.508779 8.213950 23 C 7.079894 9.276829 5.075493 2.592391 8.043706 24 C 6.282667 8.422764 4.238721 3.510132 7.240220 25 C 5.466523 7.634845 2.858027 4.833092 6.560853 26 C 3.970471 4.236540 4.396730 11.259697 4.553489 27 C 4.302727 4.256869 5.161152 11.412798 4.605514 28 C 5.370626 4.787564 6.516202 12.722895 5.422537 29 C 6.071515 5.271218 7.188681 13.818818 6.119098 30 C 5.841225 5.250448 6.664542 13.701314 6.079287 31 C 4.860588 4.753968 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310799 9.501755 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146041 34 H 3.220335 4.959857 1.883494 8.088090 4.327521 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837862 8.880976 3.348658 7.721339 8.147744 37 H 6.795194 9.018856 4.065618 5.637398 8.007473 38 H 7.966372 10.206088 5.828412 3.488495 9.005228 39 H 6.557336 8.569941 4.881161 3.491464 7.385001 40 H 5.086976 7.131046 2.510439 5.649563 6.148325 41 H 4.084752 4.315103 4.907274 10.598839 4.391762 42 H 7.009715 5.978370 8.265161 14.817332 6.928554 43 H 6.645917 5.945721 7.426262 14.618493 6.865281 44 H 3.260386 3.971233 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.585001 6.840571 2.961150 9.583721 6.565432 47 H 6.613384 7.834645 3.474055 10.542410 7.680089 48 H 6.031486 6.810634 4.159027 11.274090 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158656 4.731510 4.782191 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230501 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280678 6.320715 6.463664 6.130269 6.765420 22 C 9.149053 7.396773 7.524672 7.324616 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905021 24 C 8.275269 6.769646 6.534998 6.570472 6.833006 25 C 7.311268 5.579261 5.285952 5.210502 5.525363 26 C 3.187475 2.502561 1.520227 2.534745 3.002296 27 C 3.547435 3.557401 2.528983 3.631943 3.689083 28 C 4.179704 4.690363 3.804121 4.784725 4.699760 29 C 4.498673 5.047431 4.346545 5.135825 5.140768 30 C 4.214211 4.366170 3.844328 4.425915 4.669256 31 C 3.565255 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519122 4.804051 5.818809 34 H 4.338192 2.656877 1.921419 2.480037 3.058311 35 H 4.872047 2.747355 2.170376 1.093202 2.158649 36 H 8.077958 5.685117 5.841080 4.953383 5.698569 37 H 8.522915 6.465592 6.754530 6.299392 7.053927 38 H 9.981516 8.251832 8.484836 8.258920 8.859734 39 H 8.529420 7.239259 6.882682 7.046284 7.166816 40 H 6.775854 5.112848 4.579437 4.582291 4.737594 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517351 7.879109 11.761413 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742788 7.899977 7.000948 8.754375 7.067415 33 H 5.678763 7.567941 7.152582 11.175948 7.999194 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113835 6.241523 9.657875 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084668 4.956130 9.801096 6.064943 45 H 2.554752 3.868033 3.482114 8.045062 4.412428 46 H 2.756352 4.800021 4.171413 8.521412 5.053212 47 H 2.703750 4.533901 4.422270 9.434098 5.598108 48 H 3.435149 5.727510 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653597 27 C 8.631963 9.526696 9.276599 8.065699 6.996292 28 C 10.018278 10.911245 10.636136 9.404701 8.362129 29 C 10.782674 11.776743 11.628586 10.451183 9.325324 30 C 10.267712 11.364896 11.380584 10.295881 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826275 32 H 7.823555 8.251850 7.974965 7.226966 6.743137 33 H 9.005245 9.959591 10.014582 9.120710 8.074684 34 H 5.036432 5.925833 5.772511 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349739 42 H 11.861381 12.843074 12.665591 11.468484 10.366064 43 H 11.001875 12.151921 12.250624 11.211194 9.959056 44 H 7.010622 8.165480 8.485955 7.726762 6.498289 45 H 5.331480 6.429956 6.739187 6.040901 4.859249 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812395 7.961407 8.093385 7.110750 5.799127 48 H 7.819728 8.912243 8.891408 7.766870 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430764 6.214690 7.003695 7.075283 33 H 3.018909 3.481528 3.849930 3.845896 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271946 8.291979 9.588567 10.018197 9.197052 37 H 8.273246 9.076818 10.449926 11.100011 10.460136 38 H 9.978305 10.545615 11.931033 12.767678 12.311522 39 H 8.081003 8.106306 9.389807 10.529004 10.516394 40 H 5.844097 6.074369 7.418314 8.428364 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826836 8.702827 8.494184 5.181380 5.218364 37 H 9.080456 8.285098 9.183339 5.565406 6.814439 38 H 10.967213 8.999721 10.797563 6.948130 8.936903 39 H 9.378631 7.280391 9.398013 4.963886 8.061435 40 H 7.076274 6.399097 7.495935 2.707384 5.603933 41 H 3.371094 5.068164 4.058601 3.174318 4.530464 42 H 3.392060 7.764001 4.608199 6.933762 6.070017 43 H 2.137565 7.881411 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639103 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261734 7.299521 6.146611 2.623855 3.063630 47 H 4.435729 8.523281 6.748378 3.873244 2.518946 48 H 3.082651 7.767274 5.619038 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737210 9.999344 7.254183 5.385842 42 H 11.086353 12.184552 13.838425 11.504246 9.449569 43 H 9.710699 11.110897 13.067713 11.483662 9.191340 44 H 5.971068 7.013164 8.966898 8.252871 6.073591 45 H 4.767252 5.424350 7.242422 6.626230 4.571470 46 H 5.816235 6.863621 8.427883 6.311731 3.970333 47 H 5.433842 7.013336 8.901912 7.516224 5.117625 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917781 4.842367 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371239725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827330032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3530 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003217 -0.000002048 2 9 -0.000000450 -0.000001517 -0.000000864 3 9 0.000002347 0.000003043 0.000001451 4 8 0.000000696 0.000000775 0.000000479 5 7 -0.000001984 0.000000606 0.000001037 6 7 -0.000002575 0.000001773 0.000001540 7 7 -0.000002809 0.000002437 0.000002208 8 7 0.000000440 -0.000000944 -0.000000723 9 7 -0.000000015 0.000001668 0.000001133 10 6 -0.000002726 0.000002133 0.000002318 11 6 -0.000002733 0.000001212 0.000001504 12 6 -0.000001352 -0.000000212 0.000000079 13 6 0.000000060 -0.000000099 -0.000000114 14 6 0.000000844 -0.000001187 -0.000001154 15 6 0.000002417 -0.000001122 -0.000001347 16 6 0.000000449 -0.000001815 -0.000001184 17 6 -0.000000339 -0.000002791 -0.000001755 18 6 -0.000000037 -0.000001636 -0.000001090 19 6 0.000000019 0.000001135 0.000000807 20 6 -0.000000074 -0.000000864 -0.000000651 21 6 -0.000000831 -0.000001397 -0.000000713 22 6 -0.000000933 -0.000000675 -0.000000226 23 6 -0.000000012 0.000000430 0.000000274 24 6 0.000000758 0.000000952 0.000000394 25 6 0.000000705 0.000000331 -0.000000000 26 6 0.000000583 0.000000294 0.000000034 27 6 0.000001223 0.000001509 0.000000761 28 6 0.000001647 0.000001917 0.000000849 29 6 0.000001277 0.000001192 0.000000472 30 6 0.000000532 0.000000035 -0.000000082 31 6 0.000000282 -0.000000440 -0.000000310 32 1 -0.000003100 0.000003162 0.000002876 33 1 -0.000002314 0.000000909 0.000001133 34 1 0.000000634 0.000000497 0.000000120 35 1 0.000000412 -0.000001998 -0.000001420 36 1 -0.000000828 -0.000003461 -0.000002132 37 1 -0.000001465 -0.000002295 -0.000001131 38 1 -0.000001438 -0.000001111 -0.000000362 39 1 0.000001380 0.000001858 0.000000896 40 1 0.000001364 0.000000654 0.000000134 41 1 0.000001592 0.000002098 0.000001000 42 1 0.000001569 0.000001553 0.000000629 43 1 0.000000270 -0.000000571 -0.000000444 44 1 -0.000001900 -0.000001043 -0.000000192 45 1 -0.000001805 -0.000000716 -0.000000092 46 1 0.000002891 -0.000000342 -0.000000922 47 1 0.000002904 -0.000001899 -0.000001962 48 1 0.000002788 -0.000000819 -0.000001209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001453 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 0.000000044 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.14D-11 DEPred=-1.13D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.80830937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.230257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023375 10.794032 2.825019 3 9 0 2.453620 9.489738 0.045717 4 8 0 1.048726 8.394754 4.496551 5 7 0 1.085636 11.151007 5.101074 6 7 0 2.099160 10.864256 5.943969 7 7 0 2.720125 12.465414 4.470023 8 7 0 -0.528353 7.361668 6.474602 9 7 0 3.815264 4.274211 11.918046 10 6 0 3.051933 11.679422 5.526764 11 6 0 1.474373 12.097741 4.227885 12 6 0 -0.145476 10.401981 5.141273 13 6 0 -0.085828 9.166868 4.199560 14 6 0 -1.387694 8.318534 4.368462 15 6 0 -1.373744 7.096062 3.443591 16 6 0 -1.518342 7.871267 5.796140 17 6 0 -2.201464 7.295582 8.058542 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017585 4.745705 11.214968 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089201 6.422504 10.051704 22 6 0 0.858083 5.859998 10.892430 23 6 0 2.036351 5.324099 10.351618 24 6 0 2.254324 5.359032 8.967172 25 6 0 1.297626 5.920784 8.135312 26 6 0 0.057072 9.646512 2.764077 27 6 0 1.197634 9.329740 2.026555 28 6 0 1.341928 9.809623 0.732614 29 6 0 0.382594 10.608158 0.125776 30 6 0 -0.760674 10.930798 0.851130 31 6 0 -0.902510 10.449404 2.143534 32 1 0 4.019786 11.711729 6.008386 33 1 0 0.825651 12.483180 3.454272 34 1 0 0.860966 7.951816 5.348073 35 1 0 -2.244082 8.951530 4.121469 36 1 0 -2.739459 7.102562 8.976079 37 1 0 -0.985711 6.857017 10.482776 38 1 0 0.698348 5.840154 11.965561 39 1 0 3.167672 4.944124 8.553203 40 1 0 1.457898 5.943517 7.062760 41 1 0 1.969165 8.714691 2.472971 42 1 0 0.530385 10.966636 -0.887200 43 1 0 -1.543319 11.551548 0.427776 44 1 0 -0.972219 11.058498 4.867396 45 1 0 -0.283423 10.075679 6.173360 46 1 0 -0.493034 6.482799 3.647099 47 1 0 -2.268696 6.487761 3.597702 48 1 0 -1.344314 7.409100 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887538 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241268 4.794021 0.000000 5 N 5.410565 3.869600 5.494345 2.822010 0.000000 6 N 5.903551 5.169920 6.066657 3.049077 1.349048 7 N 7.600622 5.291535 5.338553 4.400517 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341731 9 N 9.345732 12.620654 13.038711 8.928113 10.060433 10 C 7.186177 5.817395 5.932501 3.982866 2.080086 11 C 6.561684 3.987722 5.025052 3.737040 1.345318 12 C 4.052634 3.007531 5.792424 2.422962 1.441628 13 C 4.016805 2.879429 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900300 2.440975 3.831055 15 C 3.744850 3.805211 5.650128 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297669 9.523104 4.945675 5.866511 18 C 2.542094 6.307700 8.759632 4.032417 5.282369 19 C 8.185283 11.505859 12.148089 7.894878 9.063113 20 C 3.980493 7.581795 9.431818 4.690864 5.974304 21 C 4.701270 8.664656 10.770034 6.003697 6.946058 22 C 6.075833 9.885879 11.548676 6.882485 7.847698 23 C 6.760519 10.151415 11.123770 6.684769 7.900945 24 C 6.290487 9.250080 9.833352 5.536744 7.061128 25 C 4.973160 7.935793 8.917135 4.407160 6.050353 26 C 5.253352 2.376715 3.627328 2.356213 2.963613 27 C 6.423285 3.627202 2.350919 2.645232 3.575224 28 C 7.601750 4.083195 1.345368 4.031754 4.576946 29 C 7.845740 3.620655 2.355084 4.944346 5.053962 30 C 6.922781 2.347202 3.613452 4.795263 4.638898 31 C 5.590269 1.356292 4.072519 3.683150 3.632081 32 H 7.976572 6.891719 6.553132 4.702676 3.121997 33 H 6.739762 3.371369 4.819672 4.225084 2.134065 34 H 4.087423 4.771102 5.746018 0.978028 3.216568 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209388 10.602738 6.007186 6.785051 37 H 4.427605 8.672835 11.300107 6.506801 7.189683 38 H 6.778052 10.747009 12.589009 7.901574 8.687712 39 H 7.115991 9.694353 9.672114 5.731772 7.401180 40 H 4.910691 7.321558 7.925026 3.572312 5.577162 41 H 6.562663 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363402 2.559503 4.513597 5.765325 5.376945 44 H 4.115172 2.312180 6.119311 3.364116 2.073144 45 H 3.468128 3.841205 6.736672 2.722467 2.044615 46 H 4.222890 4.648063 5.540253 2.598878 5.137938 47 H 3.519442 4.381916 6.627876 3.930629 5.937805 48 H 4.645579 3.478846 4.927510 3.332811 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373317 0.000000 9 N 9.058880 11.125115 7.617774 0.000000 10 C 1.321488 1.358154 5.688571 9.811642 0.000000 11 C 2.203812 1.321254 5.611509 11.217218 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270820 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467770 10.021155 5.687488 15 C 5.701950 6.829587 3.157888 10.329813 6.703238 16 C 4.697463 6.389787 1.303871 8.880535 5.954999 17 C 5.975134 7.989160 2.304894 7.760507 7.295625 18 C 5.184260 7.302426 1.376093 6.856754 6.486255 19 C 8.127952 10.255568 6.472095 1.163149 8.968460 20 C 5.548378 7.778868 2.454813 5.389980 6.765618 21 C 6.433628 8.692769 3.724317 4.831485 7.614262 22 C 7.146337 9.399257 4.867691 3.508779 8.213954 23 C 7.079877 9.276803 5.075495 2.592391 8.043678 24 C 6.282621 8.422707 4.238720 3.510132 7.240160 25 C 5.466476 7.634791 2.858024 4.833092 6.560795 26 C 3.970483 4.236544 4.396729 11.259697 4.553499 27 C 4.302746 4.256873 5.161150 11.412798 4.605529 28 C 5.370649 4.787574 6.516200 12.722895 5.422558 29 C 6.071536 5.271235 7.188679 13.818818 6.119121 30 C 5.841241 5.250466 6.664541 13.701314 6.079306 31 C 4.860600 4.753980 5.332191 12.487253 5.347598 32 H 2.100277 2.150284 6.310781 9.501715 1.081547 33 H 3.231305 2.149673 6.098000 12.163899 3.146042 34 H 3.220330 4.959840 1.883494 8.088091 4.327507 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837855 8.880978 3.348658 7.721342 8.147738 37 H 6.795230 9.018898 4.065624 5.637397 8.007509 38 H 7.966395 10.206113 5.828416 3.488495 9.005250 39 H 6.557270 8.569858 4.881158 3.491465 7.384915 40 H 5.086903 7.130963 2.510433 5.649563 6.148238 41 H 4.084771 4.315098 4.907272 10.598839 4.391772 42 H 7.009737 5.978389 8.265159 14.817332 6.928579 43 H 6.645931 5.945742 7.426261 14.618493 6.865301 44 H 3.260384 3.971236 4.055450 10.893035 4.124816 45 H 2.520154 4.199225 2.741641 9.135518 3.756951 46 H 5.585002 6.840561 2.961154 9.583729 6.565426 47 H 6.613383 7.834641 3.474056 10.542414 7.680085 48 H 6.031493 6.810634 4.159030 11.274098 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158662 4.731518 4.782193 3.914760 4.692835 18 C 6.609501 4.329700 4.227931 3.662466 4.346791 19 C 10.259302 8.881902 8.854028 8.890795 9.230506 20 C 7.305622 5.296645 5.227194 4.916819 5.465516 21 C 8.280697 6.320739 6.463678 6.130274 6.765418 22 C 9.149066 7.396793 7.524683 7.324621 7.873633 23 C 9.148669 7.595587 7.557667 7.515909 7.905026 24 C 8.275226 6.769629 6.534986 6.570470 6.833015 25 C 7.311226 5.579242 5.285939 5.210500 5.525372 26 C 3.187476 2.502562 1.520227 2.534743 3.002293 27 C 3.547432 3.557403 2.528983 3.631940 3.689078 28 C 4.179706 4.690365 3.804121 4.784723 4.699754 29 C 4.498682 5.047432 4.346545 5.135823 5.140762 30 C 4.214222 4.366170 3.844328 4.425913 4.669252 31 C 3.565264 3.092214 2.557169 3.118704 3.627273 32 H 3.130226 4.451599 5.157930 6.591203 7.548027 33 H 1.080685 2.849640 3.519116 4.804052 5.818805 34 H 4.338178 2.656877 1.921419 2.480038 3.058315 35 H 4.872051 2.747354 2.170375 1.093202 2.158649 36 H 8.077966 5.685125 5.841083 4.953382 5.698565 37 H 8.522960 6.465634 6.754554 6.299401 7.053923 38 H 9.981545 8.251862 8.484853 8.258926 8.859732 39 H 8.529354 7.239228 6.882662 7.046280 7.166828 40 H 6.775785 5.112809 4.579410 4.582286 4.737609 41 H 3.843120 3.799800 2.721869 3.875349 3.838894 42 H 5.323027 6.092463 5.430839 6.189787 6.112512 43 H 4.883197 5.049011 4.694394 5.099569 5.382867 44 H 2.734010 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451801 2.424432 25 C 4.147985 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577017 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827972 6.574228 11.410094 7.713691 32 H 6.742778 7.899965 7.000930 8.754335 7.067389 33 H 5.678767 7.567953 7.152585 11.175934 7.999191 34 H 2.422470 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747236 2.727793 4.584771 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882319 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241522 9.657875 6.846729 42 H 7.644975 10.048182 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826045 44 H 3.364410 5.084683 4.956140 9.801100 6.064951 45 H 2.554751 3.868040 3.482119 8.045066 4.412433 46 H 2.756353 4.800019 4.171415 8.521420 5.053216 47 H 2.703747 4.533894 4.422267 9.434102 5.598107 48 H 3.435149 5.727507 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970265 9.002745 8.953858 7.854221 6.653584 27 C 8.631975 9.526707 9.276599 8.065686 6.996277 28 C 10.018290 10.911255 10.636136 9.404689 8.362115 29 C 10.782686 11.776754 11.628586 10.451171 9.325311 30 C 10.267724 11.364906 11.380585 10.295870 9.077233 31 C 8.911596 10.035213 10.113273 9.079621 7.826263 32 H 7.823560 8.251848 7.974929 7.226896 6.743071 33 H 9.005268 9.959607 10.014570 9.120672 8.074648 34 H 5.036443 5.925842 5.772512 4.664961 3.476272 35 H 6.797585 8.063926 8.384218 7.524794 6.151426 36 H 2.939951 4.261299 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180965 8.959412 8.577511 7.315491 6.349723 42 H 11.861393 12.843085 12.665591 11.468472 10.366051 43 H 11.001888 12.151932 12.250624 11.211183 9.959045 44 H 7.010650 8.165503 8.485960 7.726749 6.498275 45 H 5.331506 6.429978 6.739192 6.040886 4.859231 46 H 6.417608 7.396501 7.258854 6.092127 4.864811 47 H 6.812386 7.961400 8.093388 7.110763 5.799139 48 H 7.819728 8.912245 8.891414 7.766878 6.490523 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430782 6.214716 7.003722 7.075305 33 H 3.018903 3.481514 3.849919 3.845893 3.420917 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273269 9.076840 10.449949 11.100034 10.460160 38 H 9.978322 10.545632 11.931051 12.767696 12.311539 39 H 8.080982 8.106283 9.389783 10.528982 10.516374 40 H 5.844070 6.074340 7.418286 8.428339 8.269183 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023860 45 H 3.453018 4.466090 5.684564 6.107404 5.411574 46 H 3.330379 3.686407 4.788431 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005104 5.436761 48 H 2.665497 3.207389 3.968313 4.286393 3.889949 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973352 4.161867 0.000000 34 H 4.429092 4.954907 4.911312 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826838 8.702816 8.494198 5.181382 5.218363 37 H 9.080480 8.285130 9.183387 5.565427 6.814448 38 H 10.967231 8.999738 10.797595 6.948145 8.936909 39 H 9.378611 7.280293 9.397954 4.963866 8.061430 40 H 7.076251 6.399003 7.495873 2.707350 5.603926 41 H 3.371094 5.068179 4.058582 3.174318 4.530463 42 H 3.392060 7.764032 4.608197 6.933762 6.070016 43 H 2.137565 7.881433 3.954697 6.553470 4.571054 44 H 2.792002 5.162236 2.694248 3.639105 2.571645 45 H 4.094196 4.606678 3.797308 2.549808 3.052565 46 H 4.261729 7.299516 6.146600 2.623860 3.063630 47 H 4.435727 8.523276 6.748378 3.873246 2.518947 48 H 3.082648 7.767280 5.619035 3.724050 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325093 0.000000 38 H 4.727493 2.463477 0.000000 39 H 6.303323 4.963165 4.306347 0.000000 40 H 4.756257 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737231 9.999360 7.254158 5.385811 42 H 11.086353 12.184575 13.838444 11.504223 9.449544 43 H 9.710701 11.110921 13.067730 11.483643 9.191318 44 H 5.971084 7.013210 8.966932 8.252844 6.073559 45 H 4.767260 5.424394 7.242454 6.626204 4.571433 46 H 5.816233 6.863618 8.427883 6.311747 3.970353 47 H 5.433833 7.013319 8.901900 7.516243 5.117649 48 H 6.732678 8.112855 9.909473 8.021032 5.636726 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524535 6.458487 6.095847 4.759807 4.397127 47 H 4.917693 6.928890 6.018018 4.917785 4.842363 48 H 3.562237 5.191762 4.590865 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371285430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827375930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1473. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000003228 -0.000002102 2 9 -0.000000482 -0.000001526 -0.000000925 3 9 0.000002301 0.000003063 0.000001456 4 8 0.000000656 0.000000910 0.000000299 5 7 -0.000002213 0.000000884 0.000001004 6 7 -0.000002171 0.000001142 0.000001504 7 7 -0.000003011 0.000002252 0.000002285 8 7 0.000000410 -0.000001034 -0.000000760 9 7 -0.000000063 0.000001730 0.000001090 10 6 -0.000002960 0.000002644 0.000002277 11 6 -0.000002197 0.000001317 0.000001387 12 6 -0.000001602 -0.000000491 0.000000181 13 6 0.000000296 -0.000000100 -0.000000106 14 6 0.000000801 -0.000001401 -0.000000965 15 6 0.000002491 -0.000001033 -0.000001277 16 6 0.000000340 -0.000001619 -0.000001275 17 6 -0.000000522 -0.000002843 -0.000001744 18 6 -0.000000010 -0.000001522 -0.000001019 19 6 0.000000055 0.000001054 0.000000828 20 6 -0.000000021 -0.000000922 -0.000000492 21 6 -0.000000833 -0.000001336 -0.000000748 22 6 -0.000000792 -0.000000719 -0.000000288 23 6 -0.000000125 0.000000510 0.000000283 24 6 0.000000743 0.000000943 0.000000409 25 6 0.000000725 0.000000237 0.000000020 26 6 0.000000593 0.000000388 0.000000128 27 6 0.000001379 0.000001513 0.000000603 28 6 0.000001628 0.000001912 0.000000897 29 6 0.000001291 0.000001206 0.000000484 30 6 0.000000611 0.000000018 -0.000000163 31 6 0.000000203 -0.000000323 -0.000000305 32 1 -0.000003197 0.000003144 0.000002832 33 1 -0.000002349 0.000000830 0.000001158 34 1 0.000000511 0.000000487 0.000000256 35 1 0.000000398 -0.000001996 -0.000001425 36 1 -0.000000783 -0.000003517 -0.000002097 37 1 -0.000001474 -0.000002227 -0.000001136 38 1 -0.000001431 -0.000001069 -0.000000354 39 1 0.000001356 0.000001819 0.000000893 40 1 0.000001339 0.000000642 0.000000074 41 1 0.000001579 0.000002097 0.000001001 42 1 0.000001555 0.000001543 0.000000658 43 1 0.000000271 -0.000000581 -0.000000453 44 1 -0.000001901 -0.000001021 -0.000000251 45 1 -0.000001791 -0.000000686 0.000000039 46 1 0.000002858 -0.000000340 -0.000000934 47 1 0.000002894 -0.000001915 -0.000001979 48 1 0.000002789 -0.000000833 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 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= -9.55D-12 DEPred=-1.23D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.92468088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000023 0.000004 NO Predicted change in Energy=-1.293947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701042 2 9 0 -2.023375 10.794025 2.825018 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085629 11.151010 5.101071 6 7 0 2.099164 10.864260 5.943954 7 7 0 2.720099 12.465439 4.470018 8 7 0 -0.528353 7.361661 6.474601 9 7 0 3.815257 4.274198 11.918046 10 6 0 3.051924 11.679441 5.526749 11 6 0 1.474349 12.097756 4.227888 12 6 0 -0.145477 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443591 16 6 0 -1.518341 7.871262 5.796139 17 6 0 -2.201462 7.295584 8.058543 18 6 0 -0.887476 7.036879 7.762692 19 6 0 3.017580 4.745694 11.214968 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860029 10.892433 23 6 0 2.036347 5.324091 10.351618 24 6 0 2.254302 5.358987 8.967168 25 6 0 1.297606 5.920743 8.135308 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197642 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608166 0.125782 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449402 2.143536 32 1 0 4.019781 11.711753 6.008363 33 1 0 0.825617 12.483195 3.454284 34 1 0 0.860967 7.951811 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739455 7.102566 8.976081 37 1 0 -0.985678 6.857082 10.482780 38 1 0 0.698377 5.840213 11.965567 39 1 0 3.167636 4.944049 8.553196 40 1 0 1.457865 5.943450 7.062753 41 1 0 1.969174 8.714699 2.472977 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551548 0.427779 44 1 0 -0.972225 11.058487 4.867402 45 1 0 -0.283418 10.075672 6.173364 46 1 0 -0.493026 6.482793 3.647102 47 1 0 -2.268688 6.487754 3.597697 48 1 0 -1.344300 7.409093 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869595 5.494335 2.822014 0.000000 6 N 5.903554 5.169915 6.066631 3.049075 1.349048 7 N 7.600615 5.291522 5.338546 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345731 12.620655 13.038712 8.928113 10.060445 10 C 7.186178 5.817386 5.932478 3.982873 2.080086 11 C 6.561673 3.987711 5.025052 3.737055 1.345318 12 C 4.052625 3.007533 5.792421 2.422961 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831055 15 C 3.744855 3.805213 5.650135 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245059 17 C 1.715362 6.297666 9.523105 4.945674 5.866508 18 C 2.542094 6.307697 8.759633 4.032416 5.282371 19 C 8.185282 11.505859 12.148090 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974310 21 C 4.701271 8.664643 10.770023 6.003684 6.946038 22 C 6.075833 9.885869 11.548666 6.882474 7.847683 23 C 6.760517 10.151415 11.123771 6.684769 7.900955 24 C 6.290485 9.250090 9.833366 5.536757 7.061163 25 C 4.973157 7.935804 8.917150 4.407176 6.050390 26 C 5.253350 2.376715 3.627328 2.356213 2.963607 27 C 6.423285 3.627202 2.350919 2.645232 3.575216 28 C 7.601751 4.083195 1.345368 4.031754 4.576936 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922779 2.347202 3.613452 4.795263 4.638888 31 C 5.590266 1.356291 4.072519 3.683151 3.632073 32 H 7.976577 6.891709 6.553102 4.702682 3.121996 33 H 6.739744 3.371354 4.819688 4.225101 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216575 35 H 2.857147 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209384 10.602739 6.007184 6.785047 37 H 4.427606 8.672811 11.300085 6.506778 7.189640 38 H 6.778053 10.746992 12.588991 7.901557 8.687683 39 H 7.115988 9.694372 9.672139 5.731795 7.401235 40 H 4.910686 7.321579 7.925055 3.572347 5.577225 41 H 6.562664 4.515304 2.593638 2.245983 3.690954 42 H 8.884603 4.509107 2.598153 5.988993 6.016775 43 H 7.363399 2.559503 4.513596 5.765325 5.376935 44 H 4.115155 2.312183 6.119313 3.364116 2.073144 45 H 3.468123 3.841211 6.736668 2.722464 2.044616 46 H 4.222894 4.648065 5.540264 2.598877 5.137940 47 H 3.519452 4.381915 6.627882 3.930628 5.937805 48 H 4.645584 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058900 11.125148 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811675 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021153 5.687491 15 C 5.701948 6.829591 3.157886 10.329807 6.703240 16 C 4.697470 6.389791 1.303871 8.880534 5.955007 17 C 5.975142 7.989160 2.304894 7.760506 7.295632 18 C 5.184271 7.302435 1.376093 6.856753 6.486269 19 C 8.127972 10.255599 6.472094 1.163149 8.968492 20 C 5.548392 7.778885 2.454813 5.389979 6.765639 21 C 6.433615 8.692755 3.724314 4.831485 7.614253 22 C 7.146329 9.399250 4.867688 3.508779 8.213951 23 C 7.079895 9.276830 5.075493 2.592392 8.043707 24 C 6.282668 8.422765 4.238721 3.510132 7.240222 25 C 5.466524 7.634847 2.858027 4.833092 6.560854 26 C 3.970470 4.236540 4.396730 11.259697 4.553489 27 C 4.302726 4.256869 5.161152 11.412799 4.605514 28 C 5.370625 4.787564 6.516202 12.722896 5.422536 29 C 6.071514 5.271218 7.188681 13.818818 6.119097 30 C 5.841224 5.250447 6.664542 13.701314 6.079286 31 C 4.860588 4.753967 5.332191 12.487253 5.347584 32 H 2.100277 2.150284 6.310800 9.501757 1.081547 33 H 3.231305 2.149673 6.098005 12.163916 3.146041 34 H 3.220335 4.959858 1.883494 8.088091 4.327521 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837863 8.880976 3.348658 7.721339 8.147744 37 H 6.795194 9.018856 4.065618 5.637398 8.007472 38 H 7.966372 10.206089 5.828412 3.488495 9.005229 39 H 6.557337 8.569944 4.881162 3.491465 7.385003 40 H 5.086978 7.131049 2.510439 5.649563 6.148327 41 H 4.084751 4.315103 4.907275 10.598840 4.391761 42 H 7.009714 5.978369 8.265161 14.817332 6.928553 43 H 6.645916 5.945721 7.426262 14.618494 6.865280 44 H 3.260386 3.971233 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.585000 6.840572 2.961150 9.583721 6.565432 47 H 6.613384 7.834645 3.474055 10.542410 7.680089 48 H 6.031485 6.810634 4.159027 11.274091 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505942 1.501793 2.481197 17 C 7.158657 4.731510 4.782191 3.914761 4.692839 18 C 6.609503 4.329695 4.227929 3.662465 4.346791 19 C 10.259321 8.881902 8.854027 8.890794 9.230501 20 C 7.305631 5.296641 5.227192 4.916818 5.465514 21 C 8.280677 6.320714 6.463664 6.130269 6.765420 22 C 9.149053 7.396773 7.524672 7.324616 7.873633 23 C 9.148685 7.595586 7.557666 7.515907 7.905021 24 C 8.275271 6.769647 6.534998 6.570472 6.833006 25 C 7.311269 5.579262 5.285952 5.210502 5.525363 26 C 3.187475 2.502561 1.520227 2.534745 3.002296 27 C 3.547435 3.557401 2.528983 3.631943 3.689083 28 C 4.179704 4.690363 3.804121 4.784725 4.699760 29 C 4.498673 5.047431 4.346545 5.135825 5.140768 30 C 4.214210 4.366170 3.844328 4.425915 4.669257 31 C 3.565255 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519122 4.804051 5.818809 34 H 4.338192 2.656877 1.921419 2.480037 3.058311 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077958 5.685117 5.841080 4.953383 5.698569 37 H 8.522915 6.465591 6.754529 6.299392 7.053927 38 H 9.981516 8.251832 8.484836 8.258920 8.859734 39 H 8.529422 7.239259 6.882683 7.046284 7.166816 40 H 6.775855 5.112849 4.579438 4.582292 4.737594 41 H 3.843129 3.799798 2.721869 3.875351 3.838898 42 H 5.323017 6.092462 5.430840 6.189789 6.112518 43 H 4.883182 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451801 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869647 7.216409 6.519829 10.428449 7.313933 28 C 6.130064 8.517351 7.879109 11.761414 8.698706 29 C 6.577019 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742789 7.899978 7.000949 8.754377 7.067416 33 H 5.678763 7.567941 7.152582 11.175949 7.999194 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113835 6.241523 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364401 5.084667 4.956129 9.801096 6.064942 45 H 2.554752 3.868033 3.482113 8.045062 4.412427 46 H 2.756352 4.800021 4.171413 8.521412 5.053212 47 H 2.703750 4.533901 4.422270 9.434098 5.598108 48 H 3.435149 5.727510 5.398276 10.192252 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854233 6.653598 27 C 8.631963 9.526696 9.276599 8.065699 6.996292 28 C 10.018278 10.911245 10.636136 9.404702 8.362129 29 C 10.782674 11.776743 11.628587 10.451183 9.325324 30 C 10.267711 11.364895 11.380584 10.295882 9.077245 31 C 8.911583 10.035202 10.113273 9.079632 7.826275 32 H 7.823556 8.251851 7.974966 7.226968 6.743139 33 H 9.005245 9.959591 10.014582 9.120711 8.074685 34 H 5.036431 5.925832 5.772512 4.664972 3.476287 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278575 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349739 42 H 11.861381 12.843074 12.665591 11.468485 10.366064 43 H 11.001875 12.151920 12.250624 11.211194 9.959057 44 H 7.010621 8.165479 8.485954 7.726762 6.498289 45 H 5.331479 6.429955 6.739187 6.040901 4.859249 46 H 6.417608 7.396499 7.258846 6.092114 4.864798 47 H 6.812396 7.961407 8.093385 7.110750 5.799127 48 H 7.819728 8.912243 8.891408 7.766870 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214689 7.003694 7.075282 33 H 3.018909 3.481528 3.849931 3.845896 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197052 37 H 8.273245 9.076818 10.449926 11.100010 10.460136 38 H 9.978304 10.545615 11.931033 12.767678 12.311521 39 H 8.081003 8.106306 9.389807 10.529005 10.516395 40 H 5.844097 6.074370 7.418314 8.428365 8.269207 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749825 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954922 4.911326 0.000000 35 H 2.820579 7.100367 4.726615 3.485011 0.000000 36 H 7.826836 8.702828 8.494184 5.181380 5.218364 37 H 9.080456 8.285098 9.183338 5.565406 6.814439 38 H 10.967213 8.999721 10.797563 6.948130 8.936903 39 H 9.378631 7.280394 9.398015 4.963887 8.061436 40 H 7.076275 6.399099 7.495936 2.707385 5.603933 41 H 3.371094 5.068163 4.058602 3.174318 4.530464 42 H 3.392060 7.764000 4.608199 6.933762 6.070017 43 H 2.137565 7.881410 3.954685 6.553470 4.571054 44 H 2.792005 5.162236 2.694241 3.639103 2.571642 45 H 4.094198 4.606681 3.797305 2.549806 3.052572 46 H 4.261734 7.299521 6.146611 2.623855 3.063630 47 H 4.435729 8.523281 6.748378 3.873244 2.518946 48 H 3.082651 7.767274 5.619038 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737210 9.999344 7.254184 5.385843 42 H 11.086353 12.184551 13.838425 11.504246 9.449569 43 H 9.710699 11.110897 13.067712 11.483663 9.191340 44 H 5.971068 7.013163 8.966897 8.252871 6.073591 45 H 4.767253 5.424349 7.242421 6.626231 4.571471 46 H 5.816235 6.863621 8.427884 6.311731 3.970333 47 H 5.433842 7.013336 8.901912 7.516224 5.117624 48 H 6.732683 8.112856 9.909472 8.021021 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759805 4.397126 47 H 4.917698 6.928895 6.018020 4.917781 4.842367 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371060778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827151079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000003229 -0.000002035 2 9 -0.000000464 -0.000001515 -0.000000854 3 9 0.000002338 0.000003046 0.000001461 4 8 0.000000724 0.000000763 0.000000479 5 7 -0.000002127 0.000000512 0.000001033 6 7 -0.000002526 0.000001770 0.000001634 7 7 -0.000002771 0.000002313 0.000002354 8 7 0.000000487 -0.000000925 -0.000000816 9 7 0.000000006 0.000001655 0.000001153 10 6 -0.000002687 0.000002286 0.000002128 11 6 -0.000002610 0.000001330 0.000001493 12 6 -0.000001378 -0.000000237 0.000000058 13 6 0.000000029 -0.000000124 -0.000000101 14 6 0.000000843 -0.000001181 -0.000001139 15 6 0.000002407 -0.000001119 -0.000001344 16 6 0.000000408 -0.000001805 -0.000001207 17 6 -0.000000411 -0.000002767 -0.000001759 18 6 -0.000000083 -0.000001645 -0.000001034 19 6 -0.000000132 0.000001225 0.000000673 20 6 -0.000000054 -0.000000871 -0.000000639 21 6 -0.000000842 -0.000001400 -0.000000641 22 6 -0.000000842 -0.000000714 -0.000000254 23 6 0.000000058 0.000000387 0.000000334 24 6 0.000000764 0.000000931 0.000000511 25 6 0.000000760 0.000000310 -0.000000030 26 6 0.000000573 0.000000290 0.000000046 27 6 0.000001249 0.000001502 0.000000742 28 6 0.000001643 0.000001934 0.000000825 29 6 0.000001278 0.000001185 0.000000488 30 6 0.000000550 0.000000032 -0.000000098 31 6 0.000000268 -0.000000422 -0.000000332 32 1 -0.000003144 0.000003141 0.000002872 33 1 -0.000002356 0.000000916 0.000001111 34 1 0.000000634 0.000000497 0.000000121 35 1 0.000000419 -0.000002000 -0.000001419 36 1 -0.000000819 -0.000003458 -0.000002136 37 1 -0.000001462 -0.000002280 -0.000001139 38 1 -0.000001444 -0.000001091 -0.000000382 39 1 0.000001353 0.000001857 0.000000884 40 1 0.000001350 0.000000647 0.000000117 41 1 0.000001597 0.000002093 0.000001009 42 1 0.000001569 0.000001552 0.000000636 43 1 0.000000270 -0.000000574 -0.000000440 44 1 -0.000001901 -0.000001034 -0.000000194 45 1 -0.000001801 -0.000000722 -0.000000076 46 1 0.000002898 -0.000000347 -0.000000922 47 1 0.000002910 -0.000001896 -0.000001963 48 1 0.000002789 -0.000000818 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003458 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 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= -3.59D-11 DEPred=-1.29D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.30133041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.844774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701042 2 9 0 -2.023376 10.794028 2.825018 3 9 0 2.453626 9.489745 0.045720 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085632 11.151007 5.101074 6 7 0 2.099158 10.864256 5.943967 7 7 0 2.720117 12.465420 4.470025 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815263 4.274208 11.918045 10 6 0 3.051929 11.679426 5.526763 11 6 0 1.474365 12.097746 4.227889 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318531 4.368460 15 6 0 -1.373741 7.096059 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201463 7.295584 8.058543 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017584 4.745703 11.214967 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089194 6.422519 10.051705 22 6 0 0.858090 5.860013 10.892431 23 6 0 2.036350 5.324098 10.351617 24 6 0 2.254316 5.359015 8.967169 25 6 0 1.297618 5.920768 8.135310 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197637 9.329742 2.026556 28 6 0 1.341932 9.809628 0.732617 29 6 0 0.382597 10.608161 0.125779 30 6 0 -0.760673 10.930799 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019783 11.711733 6.008384 33 1 0 0.825642 12.483186 3.454278 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951526 4.121467 36 1 0 -2.739457 7.102566 8.976080 37 1 0 -0.985696 6.857045 10.482777 38 1 0 0.698362 5.840180 11.965563 39 1 0 3.167658 4.944094 8.553199 40 1 0 1.457885 5.943490 7.062757 41 1 0 1.969168 8.714695 2.472973 42 1 0 0.530388 10.966641 -0.887198 43 1 0 -1.543318 11.551548 0.427777 44 1 0 -0.972222 11.058494 4.867396 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493031 6.482796 3.647099 47 1 0 -2.268693 6.487758 3.597699 48 1 0 -1.344309 7.409097 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494342 2.822011 0.000000 6 N 5.903549 5.169919 6.066650 3.049076 1.349048 7 N 7.600618 5.291533 5.338551 4.400520 2.190307 8 N 2.553942 5.228352 7.399420 2.732606 4.341732 9 N 9.345731 12.620654 13.038711 8.928112 10.060434 10 C 7.186174 5.817394 5.932495 3.982867 2.080086 11 C 6.561679 3.987721 5.025052 3.737045 1.345318 12 C 4.052630 3.007531 5.792423 2.422962 1.441628 13 C 4.016804 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744853 3.805211 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505858 12.148089 7.894877 9.063115 20 C 3.980493 7.581794 9.431818 4.690863 5.974304 21 C 4.701271 8.664650 10.770029 6.003691 6.946046 22 C 6.075833 9.885874 11.548671 6.882480 7.847688 23 C 6.760518 10.151415 11.123769 6.684768 7.900945 24 C 6.290486 9.250083 9.833357 5.536748 7.061139 25 C 4.973159 7.935797 8.917141 4.407166 6.050366 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423285 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976570 6.891717 6.553124 4.702677 3.121997 33 H 6.739756 3.371368 4.819677 4.225089 2.134065 34 H 4.087422 4.771102 5.746019 0.978028 3.216569 35 H 2.857147 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209385 10.602738 6.007184 6.785046 37 H 4.427605 8.672825 11.300097 6.506791 7.189662 38 H 6.778053 10.747001 12.589000 7.901566 8.687696 39 H 7.115990 9.694361 9.672124 5.731781 7.401200 40 H 4.910689 7.321566 7.925038 3.572326 5.577186 41 H 6.562664 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509108 2.598153 5.988992 6.016784 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115166 2.312180 6.119310 3.364116 2.073144 45 H 3.468124 3.841205 6.736671 2.722467 2.044615 46 H 4.222893 4.648063 5.540258 2.598878 5.137939 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645581 3.478846 4.927513 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058883 11.125120 7.617774 0.000000 10 C 1.321489 1.358154 5.688574 9.811647 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270819 4.339002 2.937752 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829589 3.157887 10.329811 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975132 7.989156 2.304894 7.760507 7.295622 18 C 5.184260 7.302426 1.376093 6.856754 6.486256 19 C 8.127954 10.255572 6.472094 1.163149 8.968465 20 C 5.548378 7.778869 2.454813 5.389979 6.765620 21 C 6.433616 8.692757 3.724316 4.831485 7.614251 22 C 7.146327 9.399247 4.867690 3.508779 8.213944 23 C 7.079878 9.276807 5.075494 2.592391 8.043681 24 C 6.282636 8.422724 4.238721 3.510132 7.240178 25 C 5.466491 7.634808 2.858025 4.833092 6.560813 26 C 3.970480 4.236544 4.396729 11.259696 4.553497 27 C 4.302741 4.256872 5.161150 11.412798 4.605525 28 C 5.370643 4.787572 6.516200 12.722894 5.422552 29 C 6.071531 5.271232 7.188680 13.818817 6.119115 30 C 5.841237 5.250463 6.664541 13.701313 6.079302 31 C 4.860597 4.753979 5.332190 12.487252 5.347596 32 H 2.100277 2.150284 6.310784 9.501721 1.081547 33 H 3.231305 2.149673 6.098002 12.163901 3.146042 34 H 3.220331 4.959844 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837852 8.880973 3.348658 7.721341 8.147734 37 H 6.795209 9.018875 4.065622 5.637397 8.007487 38 H 7.966379 10.206096 5.828414 3.488495 9.005233 39 H 6.557294 8.569886 4.881160 3.491465 7.384944 40 H 5.086931 7.130993 2.510436 5.649563 6.148269 41 H 4.084766 4.315099 4.907273 10.598838 4.391769 42 H 7.009732 5.978385 8.265160 14.817331 6.928573 43 H 6.645928 5.945739 7.426261 14.618493 6.865297 44 H 3.260385 3.971235 4.055450 10.893034 4.124816 45 H 2.520155 4.199225 2.741641 9.135517 3.756951 46 H 5.585001 6.840564 2.961153 9.583726 6.565427 47 H 6.613383 7.834643 3.474055 10.542413 7.680086 48 H 6.031491 6.810635 4.159029 11.274095 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158658 4.731514 4.782192 3.914760 4.692837 18 C 6.609500 4.329698 4.227929 3.662465 4.346791 19 C 10.259304 8.881901 8.854027 8.890795 9.230505 20 C 7.305622 5.296643 5.227193 4.916818 5.465516 21 C 8.280685 6.320728 6.463672 6.130272 6.765419 22 C 9.149056 7.396784 7.524678 7.324619 7.873634 23 C 9.148671 7.595586 7.557666 7.515908 7.905024 24 C 8.275240 6.769636 6.534991 6.570471 6.833011 25 C 7.311240 5.579250 5.285944 5.210501 5.525369 26 C 3.187477 2.502562 1.520227 2.534744 3.002294 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699756 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214221 4.366170 3.844328 4.425913 4.669254 31 C 3.565264 3.092213 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804054 5.818808 34 H 4.338182 2.656878 1.921419 2.480038 3.058314 35 H 4.872051 2.747354 2.170376 1.093202 2.158649 36 H 8.077960 5.685120 5.841081 4.953382 5.698567 37 H 8.522938 6.465616 6.754543 6.299398 7.053925 38 H 9.981529 8.251849 8.484845 8.258924 8.859733 39 H 8.529378 7.239241 6.882670 7.046282 7.166824 40 H 6.775811 5.112826 4.579421 4.582288 4.737603 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323026 6.092462 5.430839 6.189787 6.112515 43 H 4.883195 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750388 4.185518 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525818 12.817242 9.498397 30 C 5.864122 8.199845 7.934000 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410093 7.713690 32 H 6.742779 7.899964 7.000931 8.754341 7.067392 33 H 5.678766 7.567947 7.152583 11.175936 7.999190 34 H 2.422470 4.141951 3.118420 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545657 9.826044 44 H 3.364408 5.084677 4.956137 9.801099 6.064948 45 H 2.554750 3.868035 3.482116 8.045065 4.412431 46 H 2.756353 4.800021 4.171415 8.521417 5.053215 47 H 2.703748 4.533898 4.422269 9.434101 5.598108 48 H 3.435149 5.727509 5.398277 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002740 8.953857 7.854225 6.653589 27 C 8.631969 9.526702 9.276598 8.065690 6.996283 28 C 10.018285 10.911250 10.636135 9.404693 8.362120 29 C 10.782681 11.776749 11.628586 10.451175 9.325316 30 C 10.267718 11.364901 11.380584 10.295874 9.077238 31 C 8.911590 10.035208 10.113272 9.079625 7.826268 32 H 7.823549 8.251839 7.974934 7.226916 6.743091 33 H 9.005256 9.959598 10.014572 9.120685 8.074661 34 H 5.036438 5.925837 5.772511 4.664965 3.476277 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959407 8.577511 7.315496 6.349729 42 H 11.861388 12.843079 12.665590 11.468476 10.366056 43 H 11.001882 12.151926 12.250623 11.211187 9.959049 44 H 7.010639 8.165494 8.485958 7.726756 6.498282 45 H 5.331495 6.429969 6.739190 6.040894 4.859239 46 H 6.417608 7.396501 7.258851 6.092122 4.864806 47 H 6.812390 7.961403 8.093387 7.110758 5.799135 48 H 7.819728 8.912245 8.891412 7.766875 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430777 6.214709 7.003716 7.075301 33 H 3.018906 3.481519 3.849923 3.845896 3.420917 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273259 9.076830 10.449939 11.100023 10.460149 38 H 9.978314 10.545624 11.931043 12.767688 12.311531 39 H 8.080990 8.106292 9.389793 10.528991 10.516382 40 H 5.844081 6.074352 7.418298 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330381 3.686410 4.788434 5.494093 5.260589 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973354 4.161866 0.000000 34 H 4.429092 4.954909 4.911317 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826837 8.702813 8.494192 5.181381 5.218364 37 H 9.080469 8.285108 9.183365 5.565418 6.814444 38 H 10.967223 8.999720 10.797578 6.948138 8.936906 39 H 9.378619 7.280326 9.397975 4.963874 8.061432 40 H 7.076260 6.399036 7.495897 2.707364 5.603929 41 H 3.371094 5.068174 4.058588 3.174318 4.530463 42 H 3.392060 7.764025 4.608199 6.933762 6.070016 43 H 2.137565 7.881429 3.954697 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299516 6.146605 2.623859 3.063630 47 H 4.435728 8.523277 6.748380 3.873246 2.518947 48 H 3.082649 7.767278 5.619038 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737222 9.999353 7.254168 5.385824 42 H 11.086353 12.184565 13.838435 11.504232 9.449554 43 H 9.710699 11.110910 13.067722 11.483651 9.191327 44 H 5.971078 7.013192 8.966918 8.252856 6.073573 45 H 4.767254 5.424375 7.242440 6.626216 4.571450 46 H 5.816234 6.863620 8.427884 6.311741 3.970345 47 H 5.433838 7.013327 8.901906 7.516235 5.117639 48 H 6.732681 8.112856 9.909473 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759807 4.397127 47 H 4.917695 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371982286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828072738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000011 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2438 2201. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000003214 -0.000002087 2 9 -0.000000482 -0.000001525 -0.000000933 3 9 0.000002321 0.000003055 0.000001448 4 8 0.000000658 0.000000911 0.000000331 5 7 -0.000002168 0.000000935 0.000001098 6 7 -0.000002247 0.000001155 0.000001424 7 7 -0.000002972 0.000002342 0.000002311 8 7 0.000000411 -0.000001036 -0.000000768 9 7 -0.000000010 0.000001690 0.000001138 10 6 -0.000002939 0.000002581 0.000002302 11 6 -0.000002320 0.000001163 0.000001309 12 6 -0.000001536 -0.000000396 0.000000190 13 6 0.000000240 -0.000000098 -0.000000120 14 6 0.000000820 -0.000001362 -0.000000998 15 6 0.000002472 -0.000001052 -0.000001300 16 6 0.000000355 -0.000001653 -0.000001246 17 6 -0.000000478 -0.000002846 -0.000001761 18 6 -0.000000023 -0.000001526 -0.000000999 19 6 -0.000000154 0.000001191 0.000000644 20 6 -0.000000030 -0.000000903 -0.000000547 21 6 -0.000000823 -0.000001354 -0.000000687 22 6 -0.000000712 -0.000000755 -0.000000317 23 6 -0.000000017 0.000000443 0.000000348 24 6 0.000000727 0.000000934 0.000000537 25 6 0.000000758 0.000000232 0.000000011 26 6 0.000000623 0.000000367 0.000000103 27 6 0.000001334 0.000001510 0.000000648 28 6 0.000001623 0.000001916 0.000000893 29 6 0.000001295 0.000001201 0.000000478 30 6 0.000000581 0.000000023 -0.000000134 31 6 0.000000229 -0.000000340 -0.000000310 32 1 -0.000003168 0.000003146 0.000002851 33 1 -0.000002334 0.000000848 0.000001163 34 1 0.000000522 0.000000492 0.000000218 35 1 0.000000408 -0.000002003 -0.000001421 36 1 -0.000000798 -0.000003509 -0.000002099 37 1 -0.000001481 -0.000002231 -0.000001140 38 1 -0.000001447 -0.000001062 -0.000000382 39 1 0.000001330 0.000001836 0.000000880 40 1 0.000001335 0.000000643 0.000000080 41 1 0.000001579 0.000002098 0.000000999 42 1 0.000001558 0.000001546 0.000000649 43 1 0.000000270 -0.000000579 -0.000000453 44 1 -0.000001891 -0.000001042 -0.000000221 45 1 -0.000001790 -0.000000692 0.000000010 46 1 0.000002867 -0.000000339 -0.000000930 47 1 0.000002898 -0.000001910 -0.000001974 48 1 0.000002789 -0.000000832 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000038 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= 2.36D-11 DEPred=-5.84D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.20107196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.362474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701042 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489758 0.045728 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085627 11.151010 5.101072 6 7 0 2.099162 10.864259 5.943953 7 7 0 2.720095 12.465442 4.470021 8 7 0 -0.528353 7.361659 6.474600 9 7 0 3.815257 4.274197 11.918044 10 6 0 3.051921 11.679443 5.526750 11 6 0 1.474346 12.097758 4.227890 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318526 4.368459 15 6 0 -1.373733 7.096053 3.443590 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201461 7.295587 8.058544 18 6 0 -0.887475 7.036879 7.762692 19 6 0 3.017579 4.745693 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089180 6.422546 10.051708 22 6 0 0.858103 5.860037 10.892433 23 6 0 2.036347 5.324090 10.351617 24 6 0 2.254298 5.358978 8.967166 25 6 0 1.297602 5.920734 8.135306 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809636 0.732622 29 6 0 0.382604 10.608168 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711755 6.008364 33 1 0 0.825613 12.483198 3.454286 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739453 7.102571 8.976083 37 1 0 -0.985670 6.857098 10.482781 38 1 0 0.698385 5.840228 11.965568 39 1 0 3.167628 4.944032 8.553194 40 1 0 1.457857 5.943434 7.062751 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530397 10.966649 -0.887192 43 1 0 -1.543314 11.551547 0.427778 44 1 0 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6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063125 20 C 3.980492 7.581793 9.431819 4.690863 5.974309 21 C 4.701271 8.664640 10.770020 6.003681 6.946031 22 C 6.075833 9.885866 11.548663 6.882471 7.847677 23 C 6.760517 10.151415 11.123770 6.684769 7.900955 24 C 6.290484 9.250092 9.833369 5.536760 7.061170 25 C 4.973157 7.935806 8.917153 4.407180 6.050397 26 C 5.253349 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053950 30 C 6.922778 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356292 4.072519 3.683151 3.632073 32 H 7.976573 6.891709 6.553098 4.702682 3.121996 33 H 6.739740 3.371355 4.819690 4.225103 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451844 7.209382 10.602739 6.007183 6.785043 37 H 4.427606 8.672806 11.300079 6.506773 7.189628 38 H 6.778053 10.746988 12.588986 7.901553 8.687674 39 H 7.115987 9.694376 9.672144 5.731800 7.401246 40 H 4.910686 7.321583 7.925061 3.572354 5.577238 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363398 2.559503 4.513596 5.765325 5.376935 44 H 4.115151 2.312184 6.119312 3.364116 2.073144 45 H 3.468119 3.841212 6.736668 2.722464 2.044616 46 H 4.222896 4.648065 5.540266 2.598877 5.137940 47 H 3.519456 4.381915 6.627883 3.930627 5.937805 48 H 4.645586 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373332 0.000000 9 N 9.058900 11.125149 7.617772 0.000000 10 C 1.321489 1.358154 5.688588 9.811676 0.000000 11 C 2.203812 1.321254 5.611519 11.217239 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270815 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157885 10.329805 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955007 17 C 5.975138 7.989156 2.304894 7.760505 7.295628 18 C 5.184269 7.302434 1.376093 6.856753 6.486268 19 C 8.127972 10.255600 6.472093 1.163149 8.968493 20 C 5.548392 7.778884 2.454813 5.389978 6.765638 21 C 6.433608 8.692747 3.724313 4.831485 7.614245 22 C 7.146323 9.399244 4.867687 3.508779 8.213944 23 C 7.079896 9.276831 5.075493 2.592391 8.043708 24 C 6.282675 8.422774 4.238722 3.510132 7.240231 25 C 5.466532 7.634855 2.858028 4.833092 6.560863 26 C 3.970469 4.236541 4.396730 11.259696 4.553488 27 C 4.302724 4.256870 5.161152 11.412798 4.605512 28 C 5.370623 4.787564 6.516202 12.722895 5.422534 29 C 6.071512 5.271217 7.188681 13.818818 6.119095 30 C 5.841223 5.250447 6.664542 13.701314 6.079285 31 C 4.860587 4.753968 5.332191 12.487252 5.347584 32 H 2.100277 2.150284 6.310801 9.501759 1.081547 33 H 3.231305 2.149673 6.098006 12.163917 3.146041 34 H 3.220335 4.959859 1.883494 8.088090 4.327522 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837858 8.880972 3.348658 7.721338 8.147740 37 H 6.795181 9.018842 4.065616 5.637398 8.007458 38 H 7.966362 10.206077 5.828411 3.488495 9.005217 39 H 6.557350 8.569959 4.881162 3.491464 7.385018 40 H 5.086993 7.131065 2.510441 5.649563 6.148343 41 H 4.084748 4.315103 4.907275 10.598838 4.391759 42 H 7.009712 5.978369 8.265161 14.817332 6.928551 43 H 6.645915 5.945720 7.426262 14.618493 6.865280 44 H 3.260386 3.971232 4.055445 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756953 46 H 5.584999 6.840573 2.961148 9.583719 6.565432 47 H 6.613383 7.834646 3.474054 10.542409 7.680089 48 H 6.031484 6.810635 4.159026 11.274089 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481197 17 C 7.158653 4.731507 4.782189 3.914761 4.692840 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259321 8.881901 8.854027 8.890793 9.230499 20 C 7.305630 5.296640 5.227192 4.916818 5.465514 21 C 8.280670 6.320709 6.463661 6.130268 6.765420 22 C 9.149047 7.396768 7.524669 7.324615 7.873633 23 C 9.148686 7.595586 7.557666 7.515906 7.905020 24 C 8.275278 6.769651 6.535000 6.570472 6.833004 25 C 7.311277 5.579267 5.285955 5.210503 5.525361 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690363 3.804121 4.784726 4.699761 29 C 4.498673 5.047430 4.346545 5.135826 5.140769 30 C 4.214210 4.366170 3.844328 4.425915 4.669257 31 C 3.565255 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685113 5.841079 4.953383 5.698571 37 H 8.522902 6.465582 6.754523 6.299390 7.053928 38 H 9.981506 8.251824 8.484831 8.258919 8.859734 39 H 8.529434 7.239267 6.882687 7.046285 7.166813 40 H 6.775870 5.112859 4.579444 4.582293 4.737591 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323017 6.092462 5.430840 6.189789 6.112520 43 H 4.883182 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428448 7.313933 28 C 6.130065 8.517351 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.934000 12.646729 9.046243 31 C 4.513044 6.827968 6.574226 11.410093 7.713689 32 H 6.742788 7.899974 7.000947 8.754378 7.067415 33 H 5.678763 7.567937 7.152581 11.175950 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545658 9.826043 44 H 3.364401 5.084664 4.956128 9.801096 6.064941 45 H 2.554751 3.868030 3.482112 8.045062 4.412426 46 H 2.756352 4.800022 4.171413 8.521410 5.053211 47 H 2.703750 4.533904 4.422271 9.434097 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970249 9.002731 8.953857 7.854235 6.653601 27 C 8.631960 9.526693 9.276599 8.065702 6.996295 28 C 10.018275 10.911241 10.636135 9.404704 8.362132 29 C 10.782671 11.776740 11.628586 10.451186 9.325327 30 C 10.267708 11.364892 11.380584 10.295884 9.077248 31 C 8.911580 10.035199 10.113272 9.079635 7.826278 32 H 7.823548 8.251844 7.974967 7.226978 6.743148 33 H 9.005238 9.959586 10.014583 9.120718 8.074692 34 H 5.036428 5.925830 5.772511 4.664975 3.476290 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289400 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315508 6.349742 42 H 11.861378 12.843071 12.665591 11.468487 10.366067 43 H 11.001872 12.151918 12.250623 11.211196 9.959059 44 H 7.010616 8.165475 8.485954 7.726766 6.498293 45 H 5.331473 6.429950 6.739187 6.040906 4.859254 46 H 6.417608 7.396499 7.258845 6.092111 4.864795 47 H 6.812398 7.961409 8.093384 7.110747 5.799123 48 H 7.819728 8.912243 8.891407 7.766868 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214686 7.003692 7.075281 33 H 3.018911 3.481531 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588567 10.018196 9.197051 37 H 8.273240 9.076812 10.449920 11.100005 10.460130 38 H 9.978300 10.545610 11.931028 12.767673 12.311517 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418321 8.428371 8.269213 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951899 4.023864 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494100 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954922 4.911328 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826835 8.702824 8.494179 5.181379 5.218364 37 H 9.080450 8.285084 9.183326 5.565401 6.814437 38 H 10.967209 8.999709 10.797553 6.948126 8.936902 39 H 9.378636 7.280411 9.398027 4.963891 8.061437 40 H 7.076280 6.399116 7.495949 2.707392 5.603934 41 H 3.371094 5.068161 4.058604 3.174318 4.530464 42 H 3.392060 7.763998 4.608200 6.933762 6.070017 43 H 2.137565 7.881409 3.954686 6.553470 4.571054 44 H 2.792005 5.162235 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549806 3.052573 46 H 4.261734 7.299521 6.146613 2.623854 3.063630 47 H 4.435729 8.523281 6.748380 3.873244 2.518946 48 H 3.082652 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737204 9.999339 7.254189 5.385850 42 H 11.086353 12.184546 13.838420 11.504251 9.449575 43 H 9.710698 11.110891 13.067708 11.483667 9.191345 44 H 5.971064 7.013153 8.966891 8.252878 6.073600 45 H 4.767248 5.424338 7.242414 6.626239 4.571481 46 H 5.816236 6.863622 8.427884 6.311727 3.970328 47 H 5.433845 7.013340 8.901915 7.516218 5.117618 48 H 6.732684 8.112857 9.909472 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458498 6.095854 4.759805 4.397126 47 H 4.917699 6.928897 6.018020 4.917781 4.842367 48 H 3.562239 5.191770 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371919173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828009443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3481 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2771 366. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000003220 -0.000002055 2 9 -0.000000453 -0.000001513 -0.000000859 3 9 0.000002338 0.000003045 0.000001461 4 8 0.000000719 0.000000774 0.000000478 5 7 -0.000002049 0.000000599 0.000000935 6 7 -0.000002502 0.000001761 0.000001705 7 7 -0.000002883 0.000002323 0.000002208 8 7 0.000000461 -0.000000926 -0.000000777 9 7 0.000000015 0.000001652 0.000001160 10 6 -0.000002711 0.000002207 0.000002223 11 6 -0.000002610 0.000001371 0.000001522 12 6 -0.000001397 -0.000000281 0.000000047 13 6 0.000000026 -0.000000125 -0.000000103 14 6 0.000000842 -0.000001186 -0.000001128 15 6 0.000002411 -0.000001121 -0.000001342 16 6 0.000000395 -0.000001798 -0.000001223 17 6 -0.000000350 -0.000002779 -0.000001771 18 6 -0.000000069 -0.000001661 -0.000001004 19 6 -0.000000052 0.000001172 0.000000745 20 6 -0.000000072 -0.000000858 -0.000000662 21 6 -0.000000836 -0.000001398 -0.000000675 22 6 -0.000000912 -0.000000678 -0.000000235 23 6 0.000000030 0.000000406 0.000000312 24 6 0.000000756 0.000000943 0.000000420 25 6 0.000000736 0.000000316 -0.000000011 26 6 0.000000578 0.000000284 0.000000048 27 6 0.000001256 0.000001502 0.000000735 28 6 0.000001635 0.000001933 0.000000834 29 6 0.000001284 0.000001183 0.000000485 30 6 0.000000549 0.000000032 -0.000000093 31 6 0.000000249 -0.000000415 -0.000000334 32 1 -0.000003120 0.000003148 0.000002874 33 1 -0.000002312 0.000000897 0.000001159 34 1 0.000000635 0.000000491 0.000000125 35 1 0.000000417 -0.000001999 -0.000001419 36 1 -0.000000822 -0.000003459 -0.000002133 37 1 -0.000001463 -0.000002284 -0.000001136 38 1 -0.000001443 -0.000001097 -0.000000371 39 1 0.000001367 0.000001854 0.000000886 40 1 0.000001355 0.000000649 0.000000123 41 1 0.000001595 0.000002093 0.000001006 42 1 0.000001567 0.000001551 0.000000639 43 1 0.000000272 -0.000000574 -0.000000440 44 1 -0.000001907 -0.000001030 -0.000000192 45 1 -0.000001799 -0.000000724 -0.000000071 46 1 0.000002895 -0.000000346 -0.000000923 47 1 0.000002910 -0.000001895 -0.000001963 48 1 0.000002789 -0.000000817 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001452 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 0.000000035 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= 4.14D-11 DEPred=-9.36D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.73460300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.328001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701042 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048727 8.394753 4.496551 5 7 0 1.085631 11.151008 5.101074 6 7 0 2.099158 10.864258 5.943966 7 7 0 2.720113 12.465423 4.470025 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815261 4.274205 11.918044 10 6 0 3.051927 11.679429 5.526762 11 6 0 1.474362 12.097748 4.227889 12 6 0 -0.145478 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295586 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017583 4.745700 11.214967 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297615 5.920762 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019781 11.711737 6.008382 33 1 0 0.825637 12.483188 3.454279 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739455 7.102570 8.976081 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698366 5.840188 11.965564 39 1 0 3.167653 4.944083 8.553198 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969170 8.714696 2.472974 42 1 0 0.530390 10.966642 -0.887197 43 1 0 -1.543317 11.551547 0.427776 44 1 0 -0.972223 11.058493 4.867396 45 1 0 -0.283425 10.075676 6.173361 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344307 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410558 3.869599 5.494342 2.822012 0.000000 6 N 5.903547 5.169919 6.066648 3.049076 1.349048 7 N 7.600615 5.291532 5.338550 4.400522 2.190307 8 N 2.553942 5.228352 7.399421 2.732606 4.341733 9 N 9.345731 12.620654 13.038710 8.928112 10.060437 10 C 7.186172 5.817393 5.932493 3.982868 2.080086 11 C 6.561676 3.987720 5.025053 3.737046 1.345318 12 C 4.052627 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744854 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505859 12.148088 7.894877 9.063117 20 C 3.980493 7.581794 9.431818 4.690863 5.974305 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885873 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900947 24 C 6.290486 9.250085 9.833359 5.536750 7.061145 25 C 4.973159 7.935798 8.917143 4.407169 6.050371 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976568 6.891716 6.553121 4.702677 3.121997 33 H 6.739752 3.371366 4.819678 4.225091 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216570 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785043 37 H 4.427606 8.672822 11.300094 6.506788 7.189656 38 H 6.778053 10.747000 12.588997 7.901564 8.687693 39 H 7.115989 9.694363 9.672127 5.731784 7.401209 40 H 4.910689 7.321569 7.925041 3.572331 5.577195 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363400 2.559503 4.513597 5.765325 5.376942 44 H 4.115163 2.312180 6.119310 3.364116 2.073144 45 H 3.468121 3.841206 6.736671 2.722466 2.044615 46 H 4.222894 4.648064 5.540258 2.598877 5.137939 47 H 3.519450 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058886 11.125125 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811652 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957996 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157887 10.329809 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975130 7.989154 2.304894 7.760506 7.295621 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127958 10.255577 6.472094 1.163149 8.968469 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433614 8.692755 3.724316 4.831485 7.614249 22 C 7.146326 9.399246 4.867690 3.508779 8.213944 23 C 7.079882 9.276811 5.075494 2.592391 8.043685 24 C 6.282643 8.422732 4.238721 3.510132 7.240187 25 C 5.466498 7.634815 2.858026 4.833092 6.560821 26 C 3.970480 4.236544 4.396729 11.259696 4.553496 27 C 4.302740 4.256872 5.161150 11.412797 4.605523 28 C 5.370641 4.787571 6.516201 12.722894 5.422550 29 C 6.071529 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664541 13.701314 6.079300 31 C 4.860597 4.753978 5.332190 12.487252 5.347594 32 H 2.100277 2.150284 6.310786 9.501727 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959846 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837850 8.880970 3.348658 7.721341 8.147733 37 H 6.795203 9.018869 4.065621 5.637397 8.007481 38 H 7.966375 10.206092 5.828414 3.488495 9.005229 39 H 6.557304 8.569898 4.881160 3.491465 7.384957 40 H 5.086942 7.131005 2.510437 5.649563 6.148281 41 H 4.084764 4.315099 4.907273 10.598838 4.391767 42 H 7.009730 5.978383 8.265160 14.817331 6.928570 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893035 4.124816 45 H 2.520155 4.199225 2.741642 9.135518 3.756951 46 H 5.585001 6.840565 2.961152 9.583724 6.565428 47 H 6.613383 7.834643 3.474054 10.542411 7.680086 48 H 6.031490 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731512 4.782191 3.914760 4.692838 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259307 8.881902 8.854027 8.890794 9.230503 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280683 6.320725 6.463670 6.130271 6.765419 22 C 9.149055 7.396782 7.524677 7.324618 7.873633 23 C 9.148674 7.595587 7.557666 7.515908 7.905023 24 C 8.275247 6.769640 6.534993 6.570471 6.833010 25 C 7.311246 5.579253 5.285946 5.210501 5.525367 26 C 3.187478 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557401 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425913 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519120 4.804054 5.818809 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685118 5.841080 4.953382 5.698568 37 H 8.522932 6.465610 6.754540 6.299397 7.053926 38 H 9.981525 8.251845 8.484843 8.258923 8.859733 39 H 8.529387 7.239246 6.882673 7.046282 7.166821 40 H 6.775821 5.112832 4.579425 4.582289 4.737601 41 H 3.843124 3.799799 2.721869 3.875350 3.838896 42 H 5.323025 6.092462 5.430839 6.189788 6.112515 43 H 4.883194 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216408 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742780 7.899963 7.000932 8.754347 7.067394 33 H 5.678766 7.567945 7.152582 11.175939 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637901 13.545657 9.826044 44 H 3.364407 5.084674 4.956136 9.801100 6.064948 45 H 2.554750 3.868033 3.482115 8.045066 4.412431 46 H 2.756353 4.800022 4.171415 8.521415 5.053214 47 H 2.703749 4.533899 4.422269 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113272 9.079627 7.826269 32 H 7.823547 8.251838 7.974939 7.226926 6.743100 33 H 9.005254 9.959596 10.014574 9.120691 8.074666 34 H 5.036436 5.925836 5.772511 4.664966 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250623 11.211189 9.959051 44 H 7.010636 8.165492 8.485959 7.726758 6.498284 45 H 5.331492 6.429967 6.739191 6.040897 4.859243 46 H 6.417608 7.396500 7.258849 6.092120 4.864804 47 H 6.812391 7.961404 8.093386 7.110755 5.799132 48 H 7.819728 8.912244 8.891411 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214707 7.003713 7.075298 33 H 3.018907 3.481521 3.849925 3.845896 3.420917 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449936 11.100020 10.460146 38 H 9.978312 10.545621 11.931040 12.767686 12.311529 39 H 8.080993 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911319 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826836 8.702812 8.494188 5.181380 5.218363 37 H 9.080466 8.285102 9.183359 5.565415 6.814443 38 H 10.967221 8.999716 10.797574 6.948136 8.936906 39 H 9.378622 7.280340 9.397984 4.963877 8.061433 40 H 7.076264 6.399049 7.495906 2.707369 5.603930 41 H 3.371094 5.068172 4.058590 3.174318 4.530464 42 H 3.392060 7.764022 4.608199 6.933762 6.070016 43 H 2.137565 7.881427 3.954696 6.553470 4.571054 44 H 2.792002 5.162236 2.694245 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146606 2.623858 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518946 48 H 3.082649 7.767277 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737219 9.999350 7.254171 5.385828 42 H 11.086352 12.184562 13.838432 11.504235 9.449557 43 H 9.710698 11.110907 13.067720 11.483653 9.191330 44 H 5.971075 7.013186 8.966915 8.252861 6.073579 45 H 4.767252 5.424369 7.242437 6.626222 4.571456 46 H 5.816236 6.863620 8.427883 6.311737 3.970342 47 H 5.433840 7.013329 8.901906 7.516231 5.117635 48 H 6.732682 8.112856 9.909472 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372095988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828186425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000003215 -0.000002088 2 9 -0.000000484 -0.000001529 -0.000000925 3 9 0.000002313 0.000003056 0.000001452 4 8 0.000000670 0.000000913 0.000000331 5 7 -0.000002286 0.000000971 0.000001053 6 7 -0.000002145 0.000001103 0.000001476 7 7 -0.000003041 0.000002308 0.000002329 8 7 0.000000417 -0.000001045 -0.000000764 9 7 -0.000000067 0.000001725 0.000001087 10 6 -0.000002945 0.000002630 0.000002275 11 6 -0.000002167 0.000001197 0.000001296 12 6 -0.000001580 -0.000000455 0.000000185 13 6 0.000000258 -0.000000092 -0.000000112 14 6 0.000000816 -0.000001368 -0.000000982 15 6 0.000002478 -0.000001048 -0.000001294 16 6 0.000000344 -0.000001642 -0.000001251 17 6 -0.000000480 -0.000002852 -0.000001761 18 6 -0.000000012 -0.000001524 -0.000000992 19 6 0.000000133 0.000001018 0.000000896 20 6 -0.000000034 -0.000000904 -0.000000536 21 6 -0.000000837 -0.000001341 -0.000000757 22 6 -0.000000869 -0.000000683 -0.000000261 23 6 -0.000000126 0.000000508 0.000000260 24 6 0.000000745 0.000000948 0.000000349 25 6 0.000000701 0.000000260 0.000000013 26 6 0.000000611 0.000000378 0.000000111 27 6 0.000001354 0.000001509 0.000000628 28 6 0.000001621 0.000001920 0.000000888 29 6 0.000001293 0.000001198 0.000000483 30 6 0.000000595 0.000000019 -0.000000145 31 6 0.000000220 -0.000000325 -0.000000313 32 1 -0.000003189 0.000003142 0.000002845 33 1 -0.000002346 0.000000837 0.000001162 34 1 0.000000516 0.000000487 0.000000231 35 1 0.000000404 -0.000001998 -0.000001424 36 1 -0.000000796 -0.000003508 -0.000002102 37 1 -0.000001468 -0.000002238 -0.000001133 38 1 -0.000001428 -0.000001076 -0.000000342 39 1 0.000001370 0.000001817 0.000000893 40 1 0.000001344 0.000000641 0.000000088 41 1 0.000001579 0.000002097 0.000001001 42 1 0.000001556 0.000001545 0.000000653 43 1 0.000000270 -0.000000580 -0.000000452 44 1 -0.000001898 -0.000001027 -0.000000230 45 1 -0.000001786 -0.000000695 0.000000025 46 1 0.000002864 -0.000000340 -0.000000932 47 1 0.000002896 -0.000001910 -0.000001974 48 1 0.000002788 -0.000000832 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000041 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= -5.55D-11 DEPred=-7.33D-12 R= 7.57D+00 Trust test= 7.57D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.36891566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 -0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000018 0.000004 NO Predicted change in Energy=-8.884905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453638 9.489759 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085625 11.151011 5.101071 6 7 0 2.099162 10.864261 5.943952 7 7 0 2.720093 12.465445 4.470019 8 7 0 -0.528353 7.361658 6.474600 9 7 0 3.815256 4.274193 11.918044 10 6 0 3.051920 11.679446 5.526748 11 6 0 1.474343 12.097759 4.227889 12 6 0 -0.145479 10.401974 5.141276 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017578 4.745690 11.214967 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089179 6.422548 10.051708 22 6 0 0.858104 5.860038 10.892434 23 6 0 2.036346 5.324088 10.351617 24 6 0 2.254296 5.358973 8.967166 25 6 0 1.297600 5.920730 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341941 9.809637 0.732623 29 6 0 0.382605 10.608168 0.125784 30 6 0 -0.760668 10.930800 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019777 11.711759 6.008362 33 1 0 0.825610 12.483198 3.454286 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951518 4.121463 36 1 0 -2.739453 7.102574 8.976084 37 1 0 -0.985667 6.857103 10.482781 38 1 0 0.698388 5.840231 11.965569 39 1 0 3.167625 4.944025 8.553193 40 1 0 1.457854 5.943429 7.062751 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530398 10.966650 -0.887192 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972228 11.058484 4.867402 45 1 0 -0.283420 10.075671 6.173364 46 1 0 -0.493023 6.482791 3.647103 47 1 0 -2.268684 6.487750 3.597696 48 1 0 -1.344296 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869594 5.494333 2.822015 0.000000 6 N 5.903550 5.169914 6.066625 3.049074 1.349048 7 N 7.600610 5.291521 5.338543 4.400534 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038711 8.928113 10.060449 10 C 7.186173 5.817385 5.932473 3.982874 2.080086 11 C 6.561667 3.987710 5.025051 3.737057 1.345318 12 C 4.052619 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879431 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744859 3.805212 5.650137 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866504 18 C 2.542094 6.307696 8.759633 4.032415 5.282370 19 C 8.185281 11.505859 12.148090 7.894878 9.063128 20 C 3.980492 7.581793 9.431819 4.690863 5.974311 21 C 4.701271 8.664639 10.770019 6.003680 6.946030 22 C 6.075833 9.885866 11.548662 6.882471 7.847677 23 C 6.760517 10.151415 11.123770 6.684769 7.900958 24 C 6.290484 9.250093 9.833370 5.536761 7.061174 25 C 4.973157 7.935807 8.917154 4.407181 6.050401 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845739 3.620655 2.355084 4.944346 5.053949 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590264 1.356292 4.072519 3.683151 3.632072 32 H 7.976573 6.891708 6.553096 4.702683 3.121996 33 H 6.739737 3.371353 4.819690 4.225104 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360546 4.109055 36 H 2.451844 7.209381 10.602739 6.007183 6.785042 37 H 4.427606 8.672804 11.300078 6.506771 7.189625 38 H 6.778053 10.746987 12.588985 7.901551 8.687673 39 H 7.115987 9.694377 9.672146 5.731802 7.401253 40 H 4.910685 7.321585 7.925064 3.572357 5.577244 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115148 2.312184 6.119313 3.364116 2.073144 45 H 3.468118 3.841212 6.736667 2.722464 2.044616 46 H 4.222897 4.648065 5.540267 2.598876 5.137940 47 H 3.519458 4.381915 6.627884 3.930627 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373334 0.000000 9 N 9.058905 11.125155 7.617773 0.000000 10 C 1.321489 1.358154 5.688591 9.811682 0.000000 11 C 2.203812 1.321254 5.611520 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270815 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329804 6.703240 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975138 7.989156 2.304894 7.760505 7.295629 18 C 5.184271 7.302435 1.376093 6.856753 6.486270 19 C 8.127976 10.255605 6.472093 1.163149 8.968499 20 C 5.548394 7.778886 2.454813 5.389979 6.765641 21 C 6.433608 8.692747 3.724313 4.831485 7.614245 22 C 7.146324 9.399245 4.867687 3.508779 8.213946 23 C 7.079899 9.276835 5.075493 2.592392 8.043713 24 C 6.282681 8.422781 4.238722 3.510132 7.240238 25 C 5.466538 7.634861 2.858028 4.833092 6.560870 26 C 3.970468 4.236540 4.396731 11.259697 4.553487 27 C 4.302722 4.256869 5.161152 11.412798 4.605511 28 C 5.370621 4.787562 6.516202 12.722895 5.422532 29 C 6.071510 5.271215 7.188681 13.818818 6.119093 30 C 5.841221 5.250445 6.664542 13.701314 6.079283 31 C 4.860586 4.753966 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310803 9.501766 1.081547 33 H 3.231305 2.149673 6.098007 12.163920 3.146041 34 H 3.220337 4.959861 1.883495 8.088090 4.327524 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837858 8.880970 3.348658 7.721338 8.147740 37 H 6.795179 9.018839 4.065616 5.637398 8.007456 38 H 7.966361 10.206077 5.828411 3.488495 9.005218 39 H 6.557358 8.569968 4.881162 3.491464 7.385028 40 H 5.087001 7.131073 2.510441 5.649563 6.148352 41 H 4.084746 4.315103 4.907275 10.598839 4.391758 42 H 7.009710 5.978366 8.265161 14.817332 6.928548 43 H 6.645914 5.945718 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893033 4.124815 45 H 2.520159 4.199225 2.741642 9.135515 3.756953 46 H 5.585000 6.840574 2.961148 9.583718 6.565432 47 H 6.613384 7.834646 3.474053 10.542408 7.680089 48 H 6.031484 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952643 2.505941 1.501793 2.481198 17 C 7.158652 4.731505 4.782189 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259325 8.881903 8.854027 8.890793 9.230499 20 C 7.305631 5.296640 5.227192 4.916818 5.465514 21 C 8.280670 6.320707 6.463660 6.130267 6.765420 22 C 9.149047 7.396768 7.524668 7.324615 7.873633 23 C 9.148689 7.595587 7.557666 7.515906 7.905019 24 C 8.275283 6.769653 6.535001 6.570472 6.833002 25 C 7.311281 5.579269 5.285956 5.210503 5.525360 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179703 4.690362 3.804121 4.784726 4.699762 29 C 4.498671 5.047430 4.346545 5.135826 5.140770 30 C 4.214209 4.366170 3.844328 4.425915 4.669258 31 C 3.565254 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338195 2.656878 1.921419 2.480037 3.058310 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685111 5.841078 4.953383 5.698572 37 H 8.522899 6.465579 6.754522 6.299390 7.053928 38 H 9.981506 8.251823 8.484830 8.258918 8.859734 39 H 8.529441 7.239271 6.882689 7.046285 7.166811 40 H 6.775876 5.112863 4.579446 4.582293 4.737589 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323015 6.092461 5.430840 6.189789 6.112520 43 H 4.883180 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428449 7.313933 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742789 7.899975 7.000949 8.754384 7.067419 33 H 5.678762 7.567935 7.152581 11.175953 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637900 13.545658 9.826043 44 H 3.364400 5.084662 4.956127 9.801097 6.064941 45 H 2.554751 3.868028 3.482111 8.045063 4.412427 46 H 2.756352 4.800023 4.171413 8.521409 5.053210 47 H 2.703750 4.533905 4.422271 9.434096 5.598107 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953858 7.854236 6.653602 27 C 8.631959 9.526693 9.276599 8.065703 6.996296 28 C 10.018274 10.911241 10.636136 9.404705 8.362133 29 C 10.782670 11.776739 11.628586 10.451187 9.325328 30 C 10.267707 11.364892 11.380584 10.295885 9.077249 31 C 8.911579 10.035199 10.113273 9.079636 7.826279 32 H 7.823549 8.251846 7.974973 7.226986 6.743156 33 H 9.005237 9.959586 10.014585 9.120722 8.074696 34 H 5.036427 5.925829 5.772511 4.664976 3.476291 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959398 8.577512 7.315509 6.349743 42 H 11.861377 12.843070 12.665591 11.468488 10.366068 43 H 11.001871 12.151917 12.250624 11.211197 9.959060 44 H 7.010614 8.165474 8.485955 7.726768 6.498295 45 H 5.331471 6.429949 6.739187 6.040908 4.859257 46 H 6.417608 7.396498 7.258843 6.092109 4.864793 47 H 6.812398 7.961408 8.093383 7.110745 5.799121 48 H 7.819728 8.912242 8.891406 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430759 6.214684 7.003689 7.075279 33 H 3.018911 3.481531 3.849933 3.845897 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273238 9.076810 10.449919 11.100003 10.460128 38 H 9.978299 10.545609 11.931027 12.767672 12.311516 39 H 8.081010 8.106313 9.389814 10.529011 10.516401 40 H 5.844105 6.074378 7.418323 8.428372 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954924 4.911330 0.000000 35 H 2.820579 7.100367 4.726615 3.485011 0.000000 36 H 7.826834 8.702824 8.494177 5.181379 5.218364 37 H 9.080448 8.285082 9.183323 5.565400 6.814436 38 H 10.967208 8.999710 10.797552 6.948125 8.936901 39 H 9.378637 7.280422 9.398033 4.963893 8.061437 40 H 7.076282 6.399126 7.495955 2.707395 5.603935 41 H 3.371094 5.068159 4.058605 3.174318 4.530464 42 H 3.392060 7.763995 4.608199 6.933762 6.070017 43 H 2.137565 7.881407 3.954684 6.553470 4.571054 44 H 2.792006 5.162236 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052573 46 H 4.261735 7.299521 6.146614 2.623854 3.063630 47 H 4.435729 8.523281 6.748379 3.873243 2.518946 48 H 3.082652 7.767273 5.619040 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737203 9.999337 7.254191 5.385853 42 H 11.086352 12.184544 13.838419 11.504253 9.449577 43 H 9.710697 11.110889 13.067707 11.483669 9.191347 44 H 5.971061 7.013150 8.966889 8.252881 6.073603 45 H 4.767247 5.424335 7.242412 6.626242 4.571484 46 H 5.816237 6.863622 8.427884 6.311724 3.970325 47 H 5.433846 7.013341 8.901915 7.516215 5.117615 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458498 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917780 4.842367 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371742105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827832335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003221 -0.000002052 2 9 -0.000000450 -0.000001511 -0.000000862 3 9 0.000002339 0.000003044 0.000001457 4 8 0.000000709 0.000000776 0.000000471 5 7 -0.000002006 0.000000538 0.000000950 6 7 -0.000002551 0.000001827 0.000001665 7 7 -0.000002805 0.000002339 0.000002190 8 7 0.000000461 -0.000000923 -0.000000768 9 7 0.000000008 0.000001658 0.000001153 10 6 -0.000002723 0.000002162 0.000002253 11 6 -0.000002692 0.000001361 0.000001576 12 6 -0.000001369 -0.000000264 0.000000046 13 6 0.000000041 -0.000000108 -0.000000104 14 6 0.000000841 -0.000001198 -0.000001134 15 6 0.000002417 -0.000001119 -0.000001340 16 6 0.000000410 -0.000001801 -0.000001209 17 6 -0.000000365 -0.000002776 -0.000001762 18 6 -0.000000067 -0.000001652 -0.000001050 19 6 -0.000000122 0.000001211 0.000000683 20 6 -0.000000061 -0.000000868 -0.000000641 21 6 -0.000000822 -0.000001406 -0.000000672 22 6 -0.000000840 -0.000000712 -0.000000256 23 6 0.000000025 0.000000411 0.000000314 24 6 0.000000754 0.000000937 0.000000493 25 6 0.000000748 0.000000308 0.000000003 26 6 0.000000575 0.000000279 0.000000044 27 6 0.000001245 0.000001504 0.000000744 28 6 0.000001641 0.000001925 0.000000842 29 6 0.000001283 0.000001189 0.000000479 30 6 0.000000545 0.000000035 -0.000000094 31 6 0.000000255 -0.000000428 -0.000000318 32 1 -0.000003112 0.000003152 0.000002871 33 1 -0.000002325 0.000000910 0.000001136 34 1 0.000000629 0.000000491 0.000000125 35 1 0.000000414 -0.000002000 -0.000001419 36 1 -0.000000821 -0.000003460 -0.000002131 37 1 -0.000001469 -0.000002283 -0.000001134 38 1 -0.000001444 -0.000001099 -0.000000383 39 1 0.000001357 0.000001862 0.000000891 40 1 0.000001356 0.000000652 0.000000121 41 1 0.000001592 0.000002095 0.000001004 42 1 0.000001567 0.000001552 0.000000635 43 1 0.000000270 -0.000000573 -0.000000442 44 1 -0.000001903 -0.000001033 -0.000000193 45 1 -0.000001797 -0.000000720 -0.000000084 46 1 0.000002891 -0.000000345 -0.000000923 47 1 0.000002906 -0.000001899 -0.000001963 48 1 0.000002788 -0.000000819 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003460 RMS 0.000001452 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 0.000000040 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= 2.68D-11 DEPred=-8.88D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.42893092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.151860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101074 6 7 0 2.099156 10.864258 5.943968 7 7 0 2.720114 12.465423 4.470026 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274204 11.918044 10 6 0 3.051926 11.679429 5.526763 11 6 0 1.474362 12.097748 4.227889 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017584 4.745700 11.214966 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089191 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036350 5.324096 10.351616 24 6 0 2.254312 5.359007 8.967168 25 6 0 1.297615 5.920762 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382598 10.608162 0.125779 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711737 6.008384 33 1 0 0.825638 12.483187 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985691 6.857055 10.482778 38 1 0 0.698367 5.840188 11.965564 39 1 0 3.167652 4.944082 8.553197 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969170 8.714696 2.472974 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283426 10.075676 6.173361 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344307 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869599 5.494342 2.822011 0.000000 6 N 5.903545 5.169919 6.066649 3.049077 1.349048 7 N 7.600614 5.291533 5.338551 4.400521 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038710 8.928113 10.060437 10 C 7.186171 5.817393 5.932494 3.982867 2.080086 11 C 6.561675 3.987721 5.025052 3.737045 1.345318 12 C 4.052626 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945674 5.866504 18 C 2.542094 6.307698 8.759632 4.032415 5.282366 19 C 8.185282 11.505859 12.148088 7.894877 9.063117 20 C 3.980493 7.581794 9.431818 4.690863 5.974304 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885873 11.548669 6.882478 7.847686 23 C 6.760518 10.151415 11.123769 6.684768 7.900947 24 C 6.290486 9.250085 9.833358 5.536751 7.061145 25 C 4.973159 7.935799 8.917142 4.407169 6.050371 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976566 6.891717 6.553122 4.702677 3.121997 33 H 6.739752 3.371367 4.819678 4.225090 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209384 10.602737 6.007183 6.785042 37 H 4.427606 8.672822 11.300094 6.506788 7.189655 38 H 6.778053 10.747000 12.588997 7.901564 8.687692 39 H 7.115989 9.694364 9.672127 5.731785 7.401209 40 H 4.910689 7.321569 7.925041 3.572331 5.577196 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468120 3.841206 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598878 5.137939 47 H 3.519450 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373321 0.000000 9 N 9.058886 11.125124 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811651 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829589 3.157886 10.329809 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975129 7.989153 2.304894 7.760506 7.295619 18 C 5.184259 7.302425 1.376093 6.856753 6.486255 19 C 8.127957 10.255576 6.472094 1.163149 8.968468 20 C 5.548379 7.778870 2.454813 5.389979 6.765621 21 C 6.433613 8.692754 3.724316 4.831485 7.614247 22 C 7.146325 9.399245 4.867690 3.508779 8.213942 23 C 7.079881 9.276810 5.075494 2.592391 8.043684 24 C 6.282643 8.422731 4.238721 3.510132 7.240186 25 C 5.466498 7.634814 2.858026 4.833092 6.560820 26 C 3.970480 4.236544 4.396730 11.259696 4.553497 27 C 4.302741 4.256872 5.161150 11.412797 4.605524 28 C 5.370642 4.787572 6.516201 12.722894 5.422551 29 C 6.071530 5.271231 7.188680 13.818817 6.119114 30 C 5.841237 5.250462 6.664541 13.701314 6.079301 31 C 4.860597 4.753978 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310785 9.501726 1.081547 33 H 3.231305 2.149673 6.098003 12.163904 3.146042 34 H 3.220332 4.959845 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837848 8.880969 3.348658 7.721341 8.147730 37 H 6.795201 9.018868 4.065621 5.637397 8.007479 38 H 7.966374 10.206091 5.828414 3.488495 9.005227 39 H 6.557305 8.569898 4.881160 3.491465 7.384957 40 H 5.086942 7.131004 2.510437 5.649563 6.148281 41 H 4.084765 4.315099 4.907273 10.598838 4.391768 42 H 7.009731 5.978384 8.265160 14.817331 6.928571 43 H 6.645927 5.945738 7.426261 14.618493 6.865296 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840564 2.961151 9.583724 6.565427 47 H 6.613383 7.834643 3.474054 10.542411 7.680086 48 H 6.031491 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158655 4.731511 4.782190 3.914760 4.692838 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259307 8.881903 8.854027 8.890794 9.230503 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524677 7.324618 7.873633 23 C 9.148673 7.595587 7.557666 7.515908 7.905023 24 C 8.275247 6.769640 6.534993 6.570471 6.833009 25 C 7.311246 5.579254 5.285946 5.210501 5.525367 26 C 3.187478 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699757 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214221 4.366170 3.844328 4.425914 4.669254 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519120 4.804054 5.818809 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077956 5.685117 5.841079 4.953382 5.698569 37 H 8.522931 6.465610 6.754540 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859733 39 H 8.529387 7.239247 6.882674 7.046282 7.166821 40 H 6.775821 5.112833 4.579425 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323025 6.092462 5.430839 6.189788 6.112515 43 H 4.883195 5.049011 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750388 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742779 7.899961 7.000930 8.754345 7.067393 33 H 5.678766 7.567944 7.152582 11.175939 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084674 4.956136 9.801100 6.064948 45 H 2.554750 3.868032 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521415 5.053214 47 H 2.703749 4.533900 4.422269 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823545 8.251836 7.974937 7.226925 6.743099 33 H 9.005253 9.959596 10.014574 9.120691 8.074666 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959405 8.577511 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250623 11.211189 9.959051 44 H 7.010636 8.165492 8.485959 7.726759 6.498285 45 H 5.331492 6.429967 6.739192 6.040897 4.859243 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110755 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214708 7.003714 7.075300 33 H 3.018907 3.481520 3.849924 3.845896 3.420918 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449936 11.100020 10.460146 38 H 9.978312 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973354 4.161866 0.000000 34 H 4.429093 4.954910 4.911318 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826835 8.702809 8.494188 5.181380 5.218363 37 H 9.080466 8.285100 9.183359 5.565415 6.814443 38 H 10.967221 8.999714 10.797574 6.948136 8.936906 39 H 9.378622 7.280340 9.397984 4.963877 8.061433 40 H 7.076264 6.399048 7.495906 2.707369 5.603930 41 H 3.371094 5.068173 4.058589 3.174318 4.530463 42 H 3.392060 7.764023 4.608199 6.933762 6.070016 43 H 2.137565 7.881428 3.954696 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299516 6.146606 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999350 7.254171 5.385828 42 H 11.086352 12.184562 13.838432 11.504235 9.449557 43 H 9.710698 11.110907 13.067720 11.483653 9.191330 44 H 5.971074 7.013186 8.966915 8.252862 6.073579 45 H 4.767250 5.424369 7.242437 6.626222 4.571457 46 H 5.816236 6.863620 8.427883 6.311737 3.970341 47 H 5.433840 7.013329 8.901906 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759807 4.397126 47 H 4.917696 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372157416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828247858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 -0.000003217 -0.000002087 2 9 -0.000000478 -0.000001533 -0.000000929 3 9 0.000002316 0.000003057 0.000001447 4 8 0.000000659 0.000000914 0.000000328 5 7 -0.000002242 0.000000968 0.000001115 6 7 -0.000002190 0.000001092 0.000001379 7 7 -0.000002984 0.000002355 0.000002331 8 7 0.000000413 -0.000001043 -0.000000779 9 7 -0.000000027 0.000001703 0.000001123 10 6 -0.000002957 0.000002624 0.000002315 11 6 -0.000002226 0.000001124 0.000001296 12 6 -0.000001570 -0.000000428 0.000000200 13 6 0.000000284 -0.000000082 -0.000000121 14 6 0.000000809 -0.000001380 -0.000000982 15 6 0.000002482 -0.000001039 -0.000001290 16 6 0.000000352 -0.000001638 -0.000001245 17 6 -0.000000519 -0.000002846 -0.000001751 18 6 -0.000000015 -0.000001507 -0.000001023 19 6 -0.000000130 0.000001171 0.000000663 20 6 -0.000000025 -0.000000913 -0.000000521 21 6 -0.000000829 -0.000001347 -0.000000688 22 6 -0.000000700 -0.000000764 -0.000000320 23 6 -0.000000035 0.000000455 0.000000349 24 6 0.000000732 0.000000936 0.000000532 25 6 0.000000766 0.000000223 0.000000007 26 6 0.000000608 0.000000386 0.000000111 27 6 0.000001350 0.000001512 0.000000629 28 6 0.000001623 0.000001912 0.000000901 29 6 0.000001292 0.000001204 0.000000475 30 6 0.000000593 0.000000019 -0.000000143 31 6 0.000000224 -0.000000330 -0.000000299 32 1 -0.000003184 0.000003150 0.000002839 33 1 -0.000002345 0.000000842 0.000001151 34 1 0.000000519 0.000000486 0.000000237 35 1 0.000000400 -0.000001998 -0.000001425 36 1 -0.000000791 -0.000003514 -0.000002096 37 1 -0.000001482 -0.000002227 -0.000001140 38 1 -0.000001447 -0.000001061 -0.000000379 39 1 0.000001331 0.000001835 0.000000882 40 1 0.000001333 0.000000646 0.000000073 41 1 0.000001578 0.000002099 0.000000998 42 1 0.000001556 0.000001545 0.000000651 43 1 0.000000270 -0.000000579 -0.000000454 44 1 -0.000001898 -0.000001034 -0.000000234 45 1 -0.000001791 -0.000000692 0.000000022 46 1 0.000002861 -0.000000339 -0.000000932 47 1 0.000002895 -0.000001912 -0.000001976 48 1 0.000002789 -0.000000835 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001452 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 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= -2.09D-11 DEPred=-9.15D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.10015229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.102179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023377 10.794020 2.825016 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085625 11.151011 5.101071 6 7 0 2.099161 10.864262 5.943952 7 7 0 2.720091 12.465446 4.470020 8 7 0 -0.528353 7.361657 6.474599 9 7 0 3.815255 4.274192 11.918043 10 6 0 3.051918 11.679446 5.526749 11 6 0 1.474342 12.097760 4.227890 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318524 4.368459 15 6 0 -1.373731 7.096052 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089177 6.422552 10.051708 22 6 0 0.858106 5.860041 10.892434 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254294 5.358969 8.967165 25 6 0 1.297599 5.920726 8.135305 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930800 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019776 11.711760 6.008363 33 1 0 0.825608 12.483199 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951517 4.121462 36 1 0 -2.739452 7.102576 8.976084 37 1 0 -0.985663 6.857109 10.482782 38 1 0 0.698391 5.840237 11.965569 39 1 0 3.167621 4.944018 8.553192 40 1 0 1.457851 5.943422 7.062750 41 1 0 1.969177 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972229 11.058484 4.867402 45 1 0 -0.283421 10.075671 6.173364 46 1 0 -0.493022 6.482790 3.647103 47 1 0 -2.268683 6.487749 3.597695 48 1 0 -1.344295 7.409089 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869594 5.494333 2.822015 0.000000 6 N 5.903548 5.169915 6.066625 3.049074 1.349048 7 N 7.600608 5.291521 5.338543 4.400535 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038711 8.928112 10.060449 10 C 7.186172 5.817385 5.932473 3.982874 2.080086 11 C 6.561665 3.987710 5.025051 3.737057 1.345318 12 C 4.052618 3.007534 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744860 3.805212 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894877 9.063128 20 C 3.980492 7.581793 9.431819 4.690863 5.974310 21 C 4.701271 8.664638 10.770018 6.003678 6.946027 22 C 6.075833 9.885864 11.548661 6.882469 7.847675 23 C 6.760517 10.151415 11.123770 6.684768 7.900958 24 C 6.290484 9.250094 9.833371 5.536762 7.061177 25 C 4.973156 7.935808 8.917156 4.407182 6.050404 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922777 2.347202 3.613452 4.795263 4.638886 31 C 5.590263 1.356292 4.072519 3.683151 3.632072 32 H 7.976571 6.891708 6.553095 4.702683 3.121996 33 H 6.739735 3.371353 4.819690 4.225104 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263692 6.242584 3.360546 4.109056 36 H 2.451844 7.209381 10.602739 6.007182 6.785040 37 H 4.427606 8.672802 11.300075 6.506768 7.189620 38 H 6.778054 10.746986 12.588982 7.901549 8.687669 39 H 7.115987 9.694379 9.672149 5.731804 7.401257 40 H 4.910685 7.321587 7.925066 3.572361 5.577250 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363396 2.559503 4.513596 5.765325 5.376934 44 H 4.115146 2.312184 6.119312 3.364116 2.073144 45 H 3.468116 3.841212 6.736667 2.722464 2.044616 46 H 4.222898 4.648066 5.540268 2.598876 5.137940 47 H 3.519459 4.381915 6.627885 3.930627 5.937805 48 H 4.645588 3.478848 4.927518 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373334 0.000000 9 N 9.058905 11.125155 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811682 0.000000 11 C 2.203812 1.321254 5.611520 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270815 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829593 3.157884 10.329803 6.703240 16 C 4.697469 6.389791 1.303871 8.880533 5.955008 17 C 5.975136 7.989154 2.304894 7.760505 7.295627 18 C 5.184270 7.302435 1.376093 6.856753 6.486269 19 C 8.127976 10.255605 6.472093 1.163149 8.968499 20 C 5.548393 7.778886 2.454813 5.389978 6.765641 21 C 6.433604 8.692744 3.724312 4.831485 7.614242 22 C 7.146321 9.399242 4.867687 3.508778 8.213943 23 C 7.079899 9.276836 5.075493 2.592391 8.043713 24 C 6.282685 8.422784 4.238722 3.510132 7.240242 25 C 5.466541 7.634865 2.858028 4.833092 6.560873 26 C 3.970467 4.236540 4.396731 11.259697 4.553487 27 C 4.302722 4.256869 5.161152 11.412798 4.605510 28 C 5.370620 4.787562 6.516202 12.722895 5.422532 29 C 6.071510 5.271215 7.188681 13.818818 6.119093 30 C 5.841221 5.250445 6.664542 13.701314 6.079283 31 C 4.860586 4.753966 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310804 9.501766 1.081547 33 H 3.231305 2.149673 6.098007 12.163920 3.146041 34 H 3.220337 4.959862 1.883495 8.088090 4.327524 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837856 8.880968 3.348658 7.721338 8.147737 37 H 6.795173 9.018834 4.065615 5.637398 8.007450 38 H 7.966357 10.206072 5.828410 3.488495 9.005213 39 H 6.557364 8.569974 4.881163 3.491464 7.385035 40 H 5.087007 7.131079 2.510441 5.649563 6.148359 41 H 4.084746 4.315103 4.907275 10.598838 4.391758 42 H 7.009709 5.978366 8.265161 14.817332 6.928548 43 H 6.645914 5.945718 7.426262 14.618493 6.865277 44 H 3.260386 3.971232 4.055445 10.893033 4.124815 45 H 2.520159 4.199225 2.741642 9.135515 3.756953 46 H 5.584999 6.840574 2.961147 9.583716 6.565433 47 H 6.613384 7.834646 3.474053 10.542406 7.680089 48 H 6.031483 6.810635 4.159025 11.274086 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158650 4.731504 4.782188 3.914761 4.692841 18 C 6.609502 4.329692 4.227927 3.662465 4.346791 19 C 10.259325 8.881903 8.854027 8.890793 9.230498 20 C 7.305631 5.296640 5.227192 4.916817 5.465513 21 C 8.280667 6.320705 6.463658 6.130267 6.765420 22 C 9.149045 7.396766 7.524667 7.324615 7.873633 23 C 9.148689 7.595587 7.557666 7.515906 7.905018 24 C 8.275286 6.769655 6.535003 6.570472 6.833001 25 C 7.311284 5.579271 5.285958 5.210503 5.525358 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631944 3.689085 28 C 4.179703 4.690362 3.804121 4.784726 4.699762 29 C 4.498671 5.047430 4.346545 5.135826 5.140770 30 C 4.214209 4.366170 3.844328 4.425915 4.669258 31 C 3.565254 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338195 2.656878 1.921419 2.480037 3.058309 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685110 5.841077 4.953383 5.698572 37 H 8.522894 6.465575 6.754519 6.299389 7.053929 38 H 9.981501 8.251820 8.484828 8.258918 8.859734 39 H 8.529446 7.239274 6.882691 7.046286 7.166810 40 H 6.775882 5.112867 4.579449 4.582294 4.737587 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323015 6.092461 5.430840 6.189790 6.112521 43 H 4.883180 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742789 7.899973 7.000949 8.754385 7.067418 33 H 5.678762 7.567934 7.152580 11.175953 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594367 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364399 5.084660 4.956126 9.801097 6.064941 45 H 2.554751 3.868026 3.482111 8.045063 4.412426 46 H 2.756352 4.800024 4.171413 8.521407 5.053210 47 H 2.703751 4.533906 4.422271 9.434095 5.598107 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002729 8.953857 7.854237 6.653603 27 C 8.631957 9.526691 9.276599 8.065704 6.996298 28 C 10.018273 10.911239 10.636135 9.404707 8.362135 29 C 10.782669 11.776738 11.628586 10.451188 9.325329 30 C 10.267706 11.364891 11.380584 10.295886 9.077250 31 C 8.911577 10.035198 10.113272 9.079637 7.826280 32 H 7.823545 8.251843 7.974973 7.226990 6.743160 33 H 9.005234 9.959583 10.014585 9.120725 8.074699 34 H 5.036426 5.925828 5.772511 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939959 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959396 8.577511 7.315510 6.349745 42 H 11.861376 12.843069 12.665591 11.468489 10.366069 43 H 11.001870 12.151916 12.250623 11.211198 9.959061 44 H 7.010612 8.165472 8.485955 7.726770 6.498297 45 H 5.331469 6.429948 6.739187 6.040910 4.859259 46 H 6.417608 7.396498 7.258842 6.092108 4.864792 47 H 6.812399 7.961409 8.093382 7.110743 5.799119 48 H 7.819727 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430759 6.214683 7.003689 7.075279 33 H 3.018911 3.481531 3.849933 3.845897 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273236 9.076808 10.449916 11.100001 10.460126 38 H 9.978297 10.545607 11.931025 12.767670 12.311514 39 H 8.081012 8.106315 9.389816 10.529013 10.516403 40 H 5.844108 6.074381 7.418325 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954924 4.911330 0.000000 35 H 2.820579 7.100367 4.726615 3.485011 0.000000 36 H 7.826833 8.702822 8.494175 5.181378 5.218364 37 H 9.080446 8.285076 9.183318 5.565397 6.814436 38 H 10.967206 8.999704 10.797548 6.948124 8.936901 39 H 9.378639 7.280429 9.398037 4.963895 8.061437 40 H 7.076284 6.399133 7.495960 2.707398 5.603935 41 H 3.371094 5.068159 4.058605 3.174319 4.530464 42 H 3.392060 7.763994 4.608199 6.933762 6.070017 43 H 2.137565 7.881407 3.954684 6.553470 4.571054 44 H 2.792006 5.162235 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052574 46 H 4.261735 7.299521 6.146614 2.623853 3.063630 47 H 4.435729 8.523281 6.748379 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737200 9.999335 7.254193 5.385856 42 H 11.086352 12.184542 13.838417 11.504255 9.449579 43 H 9.710696 11.110887 13.067705 11.483671 9.191349 44 H 5.971060 7.013146 8.966886 8.252884 6.073606 45 H 4.767245 5.424331 7.242409 6.626245 4.571489 46 H 5.816238 6.863623 8.427883 6.311722 3.970323 47 H 5.433848 7.013343 8.901916 7.516213 5.117612 48 H 6.732686 8.112857 9.909472 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842367 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372316451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828406662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003221 -0.000002058 2 9 -0.000000453 -0.000001506 -0.000000862 3 9 0.000002338 0.000003044 0.000001459 4 8 0.000000707 0.000000772 0.000000469 5 7 -0.000001976 0.000000530 0.000000916 6 7 -0.000002555 0.000001854 0.000001715 7 7 -0.000002831 0.000002319 0.000002168 8 7 0.000000457 -0.000000918 -0.000000758 9 7 0.000000011 0.000001654 0.000001156 10 6 -0.000002708 0.000002139 0.000002249 11 6 -0.000002708 0.000001408 0.000001583 12 6 -0.000001372 -0.000000268 0.000000040 13 6 0.000000027 -0.000000120 -0.000000099 14 6 0.000000841 -0.000001191 -0.000001134 15 6 0.000002412 -0.000001121 -0.000001340 16 6 0.000000407 -0.000001804 -0.000001216 17 6 -0.000000349 -0.000002774 -0.000001765 18 6 -0.000000061 -0.000001667 -0.000001034 19 6 -0.000000051 0.000001171 0.000000746 20 6 -0.000000072 -0.000000859 -0.000000654 21 6 -0.000000841 -0.000001398 -0.000000681 22 6 -0.000000909 -0.000000680 -0.000000234 23 6 0.000000032 0.000000406 0.000000316 24 6 0.000000756 0.000000945 0.000000419 25 6 0.000000737 0.000000319 -0.000000014 26 6 0.000000579 0.000000273 0.000000044 27 6 0.000001244 0.000001502 0.000000744 28 6 0.000001640 0.000001928 0.000000839 29 6 0.000001283 0.000001187 0.000000482 30 6 0.000000545 0.000000034 -0.000000092 31 6 0.000000255 -0.000000428 -0.000000328 32 1 -0.000003110 0.000003151 0.000002872 33 1 -0.000002314 0.000000907 0.000001147 34 1 0.000000632 0.000000495 0.000000117 35 1 0.000000419 -0.000002002 -0.000001418 36 1 -0.000000821 -0.000003459 -0.000002131 37 1 -0.000001465 -0.000002288 -0.000001137 38 1 -0.000001446 -0.000001101 -0.000000370 39 1 0.000001369 0.000001858 0.000000887 40 1 0.000001356 0.000000652 0.000000128 41 1 0.000001594 0.000002093 0.000001006 42 1 0.000001567 0.000001551 0.000000636 43 1 0.000000271 -0.000000573 -0.000000440 44 1 -0.000001901 -0.000001032 -0.000000190 45 1 -0.000001797 -0.000000719 -0.000000083 46 1 0.000002893 -0.000000346 -0.000000923 47 1 0.000002908 -0.000001898 -0.000001964 48 1 0.000002788 -0.000000818 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001453 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 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.87D-11 DEPred=-1.10D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.26450702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.132446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099156 10.864259 5.943969 7 7 0 2.720114 12.465422 4.470026 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815262 4.274204 11.918043 10 6 0 3.051926 11.679429 5.526764 11 6 0 1.474363 12.097748 4.227890 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017584 4.745700 11.214966 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858094 5.860017 10.892430 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254312 5.359007 8.967168 25 6 0 1.297615 5.920761 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711737 6.008386 33 1 0 0.825639 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102572 8.976082 37 1 0 -0.985690 6.857055 10.482778 38 1 0 0.698367 5.840189 11.965564 39 1 0 3.167652 4.944081 8.553197 40 1 0 1.457879 5.943479 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283427 10.075677 6.173361 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494342 2.822011 0.000000 6 N 5.903544 5.169919 6.066650 3.049077 1.349048 7 N 7.600613 5.291533 5.338551 4.400520 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038710 8.928112 10.060437 10 C 7.186169 5.817394 5.932494 3.982867 2.080086 11 C 6.561675 3.987721 5.025052 3.737045 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148088 7.894877 9.063117 20 C 3.980493 7.581794 9.431817 4.690863 5.974304 21 C 4.701271 8.664649 10.770027 6.003689 6.946042 22 C 6.075833 9.885874 11.548669 6.882478 7.847685 23 C 6.760518 10.151415 11.123768 6.684768 7.900947 24 C 6.290486 9.250086 9.833358 5.536751 7.061145 25 C 4.973159 7.935799 8.917142 4.407169 6.050371 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976565 6.891717 6.553123 4.702677 3.121997 33 H 6.739752 3.371368 4.819677 4.225090 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785041 37 H 4.427606 8.672822 11.300093 6.506787 7.189654 38 H 6.778053 10.747000 12.588997 7.901563 8.687692 39 H 7.115989 9.694364 9.672126 5.731785 7.401210 40 H 4.910689 7.321569 7.925041 3.572332 5.577196 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115161 2.312180 6.119310 3.364116 2.073144 45 H 3.468119 3.841206 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540258 2.598877 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058886 11.125124 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811650 0.000000 11 C 2.203812 1.321254 5.611512 11.217224 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697463 6.389786 1.303871 8.880534 5.955000 17 C 5.975127 7.989152 2.304894 7.760506 7.295618 18 C 5.184259 7.302425 1.376093 6.856753 6.486254 19 C 8.127957 10.255575 6.472094 1.163149 8.968468 20 C 5.548378 7.778869 2.454813 5.389979 6.765620 21 C 6.433612 8.692753 3.724316 4.831485 7.614246 22 C 7.146324 9.399244 4.867690 3.508779 8.213941 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282643 8.422731 4.238721 3.510132 7.240186 25 C 5.466498 7.634814 2.858026 4.833092 6.560820 26 C 3.970481 4.236544 4.396730 11.259696 4.553497 27 C 4.302742 4.256872 5.161150 11.412797 4.605524 28 C 5.370643 4.787572 6.516200 12.722894 5.422552 29 C 6.071531 5.271231 7.188680 13.818817 6.119115 30 C 5.841237 5.250463 6.664541 13.701314 6.079302 31 C 4.860598 4.753979 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310785 9.501725 1.081547 33 H 3.231305 2.149673 6.098003 12.163904 3.146042 34 H 3.220332 4.959844 1.883494 8.088090 4.327510 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837846 8.880968 3.348658 7.721341 8.147729 37 H 6.795200 9.018867 4.065621 5.637397 8.007478 38 H 7.966373 10.206090 5.828414 3.488495 9.005226 39 H 6.557306 8.569898 4.881160 3.491465 7.384957 40 H 5.086943 7.131004 2.510437 5.649563 6.148281 41 H 4.084766 4.315099 4.907273 10.598837 4.391768 42 H 7.009732 5.978384 8.265160 14.817331 6.928572 43 H 6.645928 5.945738 7.426261 14.618493 6.865297 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840564 2.961151 9.583723 6.565427 47 H 6.613383 7.834643 3.474054 10.542410 7.680086 48 H 6.031491 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259307 8.881903 8.854027 8.890794 9.230502 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280681 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524677 7.324618 7.873633 23 C 9.148673 7.595588 7.557667 7.515908 7.905022 24 C 8.275247 6.769641 6.534993 6.570471 6.833009 25 C 7.311246 5.579254 5.285946 5.210501 5.525366 26 C 3.187478 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699757 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214221 4.366170 3.844328 4.425914 4.669254 31 C 3.565264 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804054 5.818809 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465610 6.754540 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859733 39 H 8.529388 7.239247 6.882674 7.046282 7.166820 40 H 6.775821 5.112833 4.579426 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323026 6.092462 5.430839 6.189788 6.112515 43 H 4.883195 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313931 28 C 6.130063 8.517349 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742779 7.899959 7.000929 8.754345 7.067392 33 H 5.678766 7.567944 7.152582 11.175939 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084674 4.956136 9.801101 6.064949 45 H 2.554750 3.868031 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521414 5.053214 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996284 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823544 8.251835 7.974936 7.226925 6.743098 33 H 9.005253 9.959596 10.014574 9.120691 8.074666 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315498 6.349731 42 H 11.861386 12.843077 12.665590 11.468478 10.366057 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726760 6.498285 45 H 5.331492 6.429967 6.739192 6.040898 4.859244 46 H 6.417608 7.396499 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430777 6.214709 7.003715 7.075300 33 H 3.018907 3.481520 3.849924 3.845896 3.420918 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273255 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106295 9.389795 10.528993 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684563 6.107403 5.411574 46 H 3.330381 3.686410 4.788435 5.494094 5.260590 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973354 4.161867 0.000000 34 H 4.429092 4.954910 4.911318 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826835 8.702808 8.494187 5.181380 5.218363 37 H 9.080466 8.285098 9.183359 5.565414 6.814443 38 H 10.967221 8.999713 10.797574 6.948136 8.936906 39 H 9.378622 7.280340 9.397984 4.963877 8.061433 40 H 7.076264 6.399048 7.495906 2.707370 5.603930 41 H 3.371094 5.068173 4.058588 3.174317 4.530463 42 H 3.392060 7.764024 4.608199 6.933762 6.070017 43 H 2.137565 7.881429 3.954697 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299516 6.146605 2.623857 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254171 5.385828 42 H 11.086352 12.184561 13.838432 11.504235 9.449557 43 H 9.710698 11.110908 13.067720 11.483653 9.191330 44 H 5.971073 7.013186 8.966915 8.252862 6.073580 45 H 4.767250 5.424369 7.242437 6.626223 4.571457 46 H 5.816237 6.863620 8.427883 6.311736 3.970341 47 H 5.433841 7.013329 8.901906 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372309817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828400264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1324 703. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000003218 -0.000002086 2 9 -0.000000480 -0.000001537 -0.000000923 3 9 0.000002311 0.000003058 0.000001450 4 8 0.000000666 0.000000918 0.000000322 5 7 -0.000002316 0.000001004 0.000001094 6 7 -0.000002119 0.000001025 0.000001410 7 7 -0.000003039 0.000002325 0.000002363 8 7 0.000000418 -0.000001062 -0.000000752 9 7 -0.000000087 0.000001740 0.000001068 10 6 -0.000002966 0.000002686 0.000002279 11 6 -0.000002118 0.000001147 0.000001264 12 6 -0.000001603 -0.000000465 0.000000203 13 6 0.000000301 -0.000000084 -0.000000117 14 6 0.000000809 -0.000001387 -0.000000976 15 6 0.000002487 -0.000001035 -0.000001286 16 6 0.000000341 -0.000001625 -0.000001250 17 6 -0.000000503 -0.000002855 -0.000001756 18 6 -0.000000006 -0.000001504 -0.000001013 19 6 0.000000205 0.000000971 0.000000958 20 6 -0.000000031 -0.000000914 -0.000000511 21 6 -0.000000844 -0.000001328 -0.000000775 22 6 -0.000000891 -0.000000673 -0.000000257 23 6 -0.000000161 0.000000528 0.000000246 24 6 0.000000747 0.000000952 0.000000307 25 6 0.000000691 0.000000256 0.000000009 26 6 0.000000598 0.000000399 0.000000119 27 6 0.000001369 0.000001511 0.000000611 28 6 0.000001622 0.000001915 0.000000897 29 6 0.000001290 0.000001203 0.000000480 30 6 0.000000604 0.000000016 -0.000000153 31 6 0.000000215 -0.000000318 -0.000000302 32 1 -0.000003197 0.000003144 0.000002839 33 1 -0.000002352 0.000000830 0.000001156 34 1 0.000000512 0.000000482 0.000000252 35 1 0.000000396 -0.000001992 -0.000001427 36 1 -0.000000787 -0.000003514 -0.000002102 37 1 -0.000001465 -0.000002234 -0.000001133 38 1 -0.000001424 -0.000001076 -0.000000332 39 1 0.000001377 0.000001809 0.000000895 40 1 0.000001343 0.000000640 0.000000085 41 1 0.000001578 0.000002098 0.000001000 42 1 0.000001555 0.000001544 0.000000654 43 1 0.000000270 -0.000000580 -0.000000453 44 1 -0.000001903 -0.000001026 -0.000000243 45 1 -0.000001791 -0.000000693 0.000000037 46 1 0.000002860 -0.000000339 -0.000000932 47 1 0.000002893 -0.000001912 -0.000001975 48 1 0.000002789 -0.000000833 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000050 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= -4.55D-12 DEPred=-1.13D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.17834741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.338346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980041 6.701043 2 9 0 -2.023377 10.794019 2.825015 3 9 0 2.453640 9.489762 0.045731 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151012 5.101071 6 7 0 2.099161 10.864263 5.943951 7 7 0 2.720089 12.465448 4.470020 8 7 0 -0.528352 7.361656 6.474599 9 7 0 3.815255 4.274190 11.918043 10 6 0 3.051917 11.679449 5.526748 11 6 0 1.474340 12.097761 4.227889 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387689 8.318524 4.368459 15 6 0 -1.373730 7.096051 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017578 4.745688 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089176 6.422554 10.051708 22 6 0 0.858107 5.860044 10.892434 23 6 0 2.036345 5.324086 10.351616 24 6 0 2.254292 5.358965 8.967164 25 6 0 1.297597 5.920723 8.135305 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026562 28 6 0 1.341943 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019775 11.711763 6.008361 33 1 0 0.825606 12.483200 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951516 4.121462 36 1 0 -2.739451 7.102577 8.976085 37 1 0 -0.985661 6.857114 10.482782 38 1 0 0.698393 5.840242 11.965570 39 1 0 3.167618 4.944012 8.553191 40 1 0 1.457848 5.943417 7.062749 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972230 11.058483 4.867402 45 1 0 -0.283420 10.075670 6.173364 46 1 0 -0.493020 6.482790 3.647103 47 1 0 -2.268682 6.487748 3.597695 48 1 0 -1.344293 7.409088 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410550 3.869594 5.494332 2.822016 0.000000 6 N 5.903548 5.169914 6.066623 3.049074 1.349048 7 N 7.600607 5.291520 5.338542 4.400536 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341741 9 N 9.345730 12.620655 13.038711 8.928113 10.060451 10 C 7.186171 5.817384 5.932471 3.982875 2.080086 11 C 6.561664 3.987709 5.025051 3.737058 1.345318 12 C 4.052616 3.007534 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805212 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945672 5.866501 18 C 2.542094 6.307695 8.759633 4.032415 5.282369 19 C 8.185281 11.505860 12.148090 7.894878 9.063131 20 C 3.980492 7.581793 9.431819 4.690863 5.974311 21 C 4.701271 8.664637 10.770017 6.003677 6.946026 22 C 6.075833 9.885864 11.548660 6.882468 7.847674 23 C 6.760517 10.151415 11.123770 6.684769 7.900959 24 C 6.290484 9.250095 9.833372 5.536763 7.061180 25 C 4.973156 7.935809 8.917157 4.407184 6.050408 26 C 5.253348 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645232 3.575213 28 C 7.601750 4.083195 1.345368 4.031754 4.576932 29 C 7.845738 3.620655 2.355084 4.944346 5.053948 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590262 1.356292 4.072519 3.683151 3.632071 32 H 7.976571 6.891707 6.553093 4.702684 3.121996 33 H 6.739733 3.371352 4.819691 4.225105 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242584 3.360547 4.109055 36 H 2.451844 7.209380 10.602739 6.007182 6.785039 37 H 4.427606 8.672800 11.300074 6.506767 7.189617 38 H 6.778054 10.746984 12.588981 7.901548 8.687668 39 H 7.115987 9.694381 9.672151 5.731806 7.401262 40 H 4.910684 7.321588 7.925068 3.572363 5.577255 41 H 6.562664 4.515304 2.593638 2.245984 3.690951 42 H 8.884602 4.509107 2.598153 5.988993 6.016772 43 H 7.363396 2.559503 4.513596 5.765325 5.376933 44 H 4.115144 2.312184 6.119313 3.364116 2.073144 45 H 3.468115 3.841213 6.736667 2.722463 2.044616 46 H 4.222899 4.648066 5.540268 2.598876 5.137941 47 H 3.519460 4.381915 6.627885 3.930627 5.937805 48 H 4.645589 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410631 6.373335 0.000000 9 N 9.058908 11.125159 7.617772 0.000000 10 C 1.321489 1.358154 5.688592 9.811687 0.000000 11 C 2.203812 1.321254 5.611521 11.217246 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829593 3.157883 10.329803 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975137 7.989154 2.304894 7.760505 7.295627 18 C 5.184271 7.302435 1.376093 6.856753 6.486270 19 C 8.127979 10.255609 6.472093 1.163149 8.968503 20 C 5.548395 7.778888 2.454813 5.389979 6.765643 21 C 6.433604 8.692743 3.724312 4.831485 7.614241 22 C 7.146321 9.399242 4.867687 3.508779 8.213943 23 C 7.079902 9.276839 5.075493 2.592392 8.043716 24 C 6.282689 8.422790 4.238722 3.510132 7.240247 25 C 5.466546 7.634870 2.858028 4.833092 6.560879 26 C 3.970467 4.236540 4.396731 11.259697 4.553486 27 C 4.302720 4.256868 5.161152 11.412798 4.605509 28 C 5.370619 4.787561 6.516203 12.722895 5.422530 29 C 6.071508 5.271213 7.188681 13.818818 6.119091 30 C 5.841220 5.250443 6.664542 13.701315 6.079281 31 C 4.860585 4.753965 5.332191 12.487253 5.347581 32 H 2.100277 2.150284 6.310806 9.501771 1.081547 33 H 3.231305 2.149673 6.098007 12.163923 3.146041 34 H 3.220337 4.959863 1.883495 8.088090 4.327525 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837856 8.880968 3.348658 7.721338 8.147738 37 H 6.795171 9.018831 4.065615 5.637399 8.007448 38 H 7.966356 10.206071 5.828410 3.488496 9.005212 39 H 6.557370 8.569982 4.881163 3.491464 7.385043 40 H 5.087014 7.131086 2.510442 5.649563 6.148367 41 H 4.084744 4.315103 4.907275 10.598839 4.391757 42 H 7.009707 5.978364 8.265161 14.817332 6.928546 43 H 6.645912 5.945716 7.426262 14.618494 6.865276 44 H 3.260387 3.971232 4.055445 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840575 2.961146 9.583715 6.565433 47 H 6.613384 7.834646 3.474052 10.542406 7.680090 48 H 6.031483 6.810635 4.159025 11.274086 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158650 4.731503 4.782188 3.914761 4.692842 18 C 6.609502 4.329692 4.227927 3.662465 4.346791 19 C 10.259328 8.881904 8.854027 8.890793 9.230497 20 C 7.305632 5.296640 5.227192 4.916817 5.465513 21 C 8.280666 6.320704 6.463657 6.130266 6.765420 22 C 9.149045 7.396765 7.524666 7.324614 7.873632 23 C 9.148691 7.595587 7.557666 7.515906 7.905017 24 C 8.275290 6.769657 6.535004 6.570473 6.833000 25 C 7.311288 5.579273 5.285959 5.210503 5.525357 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547434 3.557400 2.528983 3.631944 3.689085 28 C 4.179703 4.690362 3.804121 4.784726 4.699763 29 C 4.498670 5.047430 4.346545 5.135826 5.140771 30 C 4.214207 4.366170 3.844328 4.425915 4.669258 31 C 3.565253 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338196 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522891 6.465572 6.754517 6.299388 7.053929 38 H 9.981500 8.251818 8.484827 8.258917 8.859734 39 H 8.529452 7.239277 6.882693 7.046286 7.166808 40 H 6.775888 5.112870 4.579451 4.582294 4.737585 41 H 3.843129 3.799797 2.721869 3.875353 3.838900 42 H 5.323014 6.092461 5.430840 6.189790 6.112521 43 H 4.883179 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815835 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942654 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976595 8.525818 12.817243 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742790 7.899974 7.000950 8.754390 7.067421 33 H 5.678762 7.567932 7.152580 11.175955 7.999195 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765445 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364398 5.084659 4.956125 9.801098 6.064940 45 H 2.554751 3.868026 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521407 5.053209 47 H 2.703751 4.533907 4.422271 9.434094 5.598107 48 H 3.435150 5.727513 5.398276 10.192247 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002729 8.953858 7.854238 6.653604 27 C 8.631956 9.526691 9.276599 8.065705 6.996299 28 C 10.018272 10.911239 10.636136 9.404708 8.362136 29 C 10.782668 11.776737 11.628586 10.451189 9.325330 30 C 10.267705 11.364890 11.380584 10.295887 9.077251 31 C 8.911576 10.035197 10.113273 9.079638 7.826281 32 H 7.823545 8.251844 7.974978 7.226997 6.743166 33 H 9.005233 9.959583 10.014587 9.120728 8.074702 34 H 5.036425 5.925827 5.772511 4.664978 3.476294 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261303 5.278575 5.289398 4.289691 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959396 8.577512 7.315511 6.349746 42 H 11.861375 12.843068 12.665591 11.468490 10.366070 43 H 11.001869 12.151915 12.250624 11.211199 9.959062 44 H 7.010610 8.165471 8.485955 7.726771 6.498298 45 H 5.331467 6.429946 6.739188 6.040911 4.859261 46 H 6.417608 7.396497 7.258841 6.092106 4.864790 47 H 6.812400 7.961409 8.093381 7.110742 5.799118 48 H 7.819727 8.912242 8.891404 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430758 6.214681 7.003687 7.075277 33 H 3.018911 3.481531 3.849933 3.845896 3.420909 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273234 9.076806 10.449915 11.099999 10.460124 38 H 9.978296 10.545605 11.931024 12.767669 12.311513 39 H 8.081013 8.106317 9.389818 10.529015 10.516404 40 H 5.844110 6.074383 7.418327 8.428377 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686419 4.788444 5.494102 5.260596 47 H 4.010218 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384301 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429093 4.954926 4.911331 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826833 8.702822 8.494173 5.181378 5.218364 37 H 9.080444 8.285073 9.183315 5.565396 6.814435 38 H 10.967205 8.999704 10.797547 6.948123 8.936901 39 H 9.378641 7.280439 9.398043 4.963896 8.061438 40 H 7.076286 6.399142 7.495965 2.707401 5.603936 41 H 3.371094 5.068158 4.058605 3.174319 4.530465 42 H 3.392060 7.763992 4.608199 6.933762 6.070017 43 H 2.137565 7.881405 3.954683 6.553471 4.571053 44 H 2.792006 5.162235 2.694239 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052574 46 H 4.261735 7.299522 6.146614 2.623853 3.063630 47 H 4.435729 8.523281 6.748379 3.873243 2.518946 48 H 3.082652 7.767273 5.619040 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254195 5.385858 42 H 11.086352 12.184540 13.838416 11.504257 9.449581 43 H 9.710696 11.110885 13.067704 11.483672 9.191350 44 H 5.971058 7.013143 8.966884 8.252887 6.073609 45 H 4.767244 5.424327 7.242407 6.626248 4.571492 46 H 5.816238 6.863623 8.427883 6.311720 3.970321 47 H 5.433849 7.013344 8.901917 7.516211 5.117609 48 H 6.732687 8.112857 9.909472 8.021014 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524547 6.458500 6.095856 4.759804 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842367 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372071648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828161827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1357 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2199 1150. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003221 -0.000002056 2 9 -0.000000452 -0.000001503 -0.000000863 3 9 0.000002340 0.000003043 0.000001457 4 8 0.000000705 0.000000769 0.000000471 5 7 -0.000001938 0.000000483 0.000000912 6 7 -0.000002600 0.000001918 0.000001712 7 7 -0.000002790 0.000002328 0.000002150 8 7 0.000000451 -0.000000907 -0.000000765 9 7 0.000000018 0.000001649 0.000001162 10 6 -0.000002701 0.000002095 0.000002259 11 6 -0.000002772 0.000001415 0.000001622 12 6 -0.000001347 -0.000000251 0.000000033 13 6 0.000000017 -0.000000114 -0.000000099 14 6 0.000000842 -0.000001188 -0.000001141 15 6 0.000002411 -0.000001127 -0.000001342 16 6 0.000000424 -0.000001816 -0.000001210 17 6 -0.000000353 -0.000002771 -0.000001758 18 6 -0.000000061 -0.000001668 -0.000001058 19 6 -0.000000164 0.000001240 0.000000647 20 6 -0.000000063 -0.000000863 -0.000000650 21 6 -0.000000816 -0.000001415 -0.000000666 22 6 -0.000000824 -0.000000722 -0.000000258 23 6 0.000000039 0.000000402 0.000000318 24 6 0.000000753 0.000000937 0.000000519 25 6 0.000000755 0.000000311 0.000000009 26 6 0.000000581 0.000000265 0.000000039 27 6 0.000001231 0.000001504 0.000000757 28 6 0.000001645 0.000001924 0.000000839 29 6 0.000001282 0.000001188 0.000000480 30 6 0.000000539 0.000000037 -0.000000089 31 6 0.000000264 -0.000000440 -0.000000322 32 1 -0.000003100 0.000003153 0.000002874 33 1 -0.000002317 0.000000915 0.000001138 34 1 0.000000634 0.000000497 0.000000111 35 1 0.000000419 -0.000002005 -0.000001416 36 1 -0.000000827 -0.000003457 -0.000002127 37 1 -0.000001473 -0.000002287 -0.000001132 38 1 -0.000001446 -0.000001102 -0.000000389 39 1 0.000001353 0.000001869 0.000000892 40 1 0.000001358 0.000000653 0.000000124 41 1 0.000001593 0.000002094 0.000001005 42 1 0.000001568 0.000001552 0.000000633 43 1 0.000000270 -0.000000572 -0.000000442 44 1 -0.000001897 -0.000001034 -0.000000186 45 1 -0.000001795 -0.000000718 -0.000000096 46 1 0.000002892 -0.000000345 -0.000000923 47 1 0.000002907 -0.000001898 -0.000001963 48 1 0.000002787 -0.000000818 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 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= 2.05D-11 DEPred=-1.34D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.49954443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.443499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099155 10.864259 5.943970 7 7 0 2.720115 12.465421 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274204 11.918043 10 6 0 3.051926 11.679428 5.526766 11 6 0 1.474363 12.097747 4.227890 12 6 0 -0.145480 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745700 11.214966 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089191 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892430 23 6 0 2.036350 5.324096 10.351616 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297616 5.920762 8.135308 26 6 0 0.057073 9.646511 2.764077 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711736 6.008387 33 1 0 0.825640 12.483186 3.454278 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976082 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698367 5.840187 11.965564 39 1 0 3.167653 4.944083 8.553197 40 1 0 1.457880 5.943481 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283427 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869600 5.494343 2.822011 0.000000 6 N 5.903543 5.169920 6.066652 3.049077 1.349048 7 N 7.600613 5.291534 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038709 8.928113 10.060437 10 C 7.186169 5.817394 5.932495 3.982866 2.080086 11 C 6.561675 3.987722 5.025052 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148088 7.894877 9.063117 20 C 3.980493 7.581794 9.431817 4.690863 5.974303 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885874 11.548669 6.882478 7.847686 23 C 6.760518 10.151416 11.123768 6.684768 7.900947 24 C 6.290486 9.250086 9.833358 5.536750 7.061144 25 C 4.973159 7.935799 8.917142 4.407168 6.050370 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976564 6.891718 6.553125 4.702676 3.121997 33 H 6.739752 3.371369 4.819676 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785041 37 H 4.427606 8.672823 11.300094 6.506788 7.189655 38 H 6.778053 10.747000 12.588997 7.901564 8.687692 39 H 7.115990 9.694363 9.672126 5.731784 7.401208 40 H 4.910689 7.321569 7.925040 3.572331 5.577194 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363399 2.559503 4.513597 5.765325 5.376944 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841206 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540258 2.598878 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373319 0.000000 9 N 9.058885 11.125122 7.617773 0.000000 10 C 1.321489 1.358154 5.688574 9.811649 0.000000 11 C 2.203812 1.321254 5.611512 11.217223 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329808 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975126 7.989151 2.304894 7.760507 7.295617 18 C 5.184257 7.302424 1.376093 6.856754 6.486253 19 C 8.127956 10.255574 6.472094 1.163149 8.968466 20 C 5.548377 7.778868 2.454813 5.389979 6.765619 21 C 6.433611 8.692752 3.724316 4.831485 7.614245 22 C 7.146324 9.399243 4.867690 3.508779 8.213940 23 C 7.079880 9.276808 5.075494 2.592391 8.043682 24 C 6.282642 8.422729 4.238721 3.510132 7.240184 25 C 5.466497 7.634812 2.858026 4.833092 6.560817 26 C 3.970482 4.236545 4.396730 11.259697 4.553498 27 C 4.302743 4.256872 5.161150 11.412797 4.605525 28 C 5.370645 4.787572 6.516200 12.722894 5.422553 29 C 6.071532 5.271232 7.188680 13.818817 6.119116 30 C 5.841238 5.250464 6.664541 13.701314 6.079303 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501723 1.081547 33 H 3.231305 2.149673 6.098003 12.163904 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837845 8.880967 3.348658 7.721341 8.147728 37 H 6.795200 9.018867 4.065621 5.637397 8.007478 38 H 7.966373 10.206090 5.828414 3.488495 9.005226 39 H 6.557304 8.569895 4.881160 3.491465 7.384954 40 H 5.086941 7.131001 2.510436 5.649563 6.148278 41 H 4.084767 4.315098 4.907272 10.598837 4.391769 42 H 7.009733 5.978385 8.265160 14.817331 6.928574 43 H 6.645929 5.945740 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583724 6.565427 47 H 6.613383 7.834642 3.474054 10.542410 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259306 8.881904 8.854027 8.890794 9.230503 20 C 7.305622 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320726 6.463670 6.130271 6.765419 22 C 9.149053 7.396783 7.524677 7.324619 7.873633 23 C 9.148672 7.595588 7.557667 7.515908 7.905022 24 C 8.275245 6.769640 6.534993 6.570471 6.833009 25 C 7.311245 5.579254 5.285946 5.210501 5.525366 26 C 3.187478 2.502562 1.520227 2.534744 3.002294 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699757 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214222 4.366170 3.844328 4.425914 4.669254 31 C 3.565265 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519119 4.804054 5.818809 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465611 6.754540 6.299397 7.053926 38 H 9.981524 8.251846 8.484843 8.258923 8.859733 39 H 8.529385 7.239247 6.882673 7.046282 7.166820 40 H 6.775819 5.112833 4.579425 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323026 6.092462 5.430839 6.189788 6.112515 43 H 4.883196 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313931 28 C 6.130063 8.517349 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742778 7.899958 7.000928 8.754342 7.067390 33 H 5.678766 7.567944 7.152582 11.175938 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084674 4.956137 9.801101 6.064949 45 H 2.554749 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521414 5.053214 47 H 2.703748 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996284 28 C 10.018283 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826269 32 H 7.823542 8.251834 7.974934 7.226922 6.743095 33 H 9.005254 9.959596 10.014573 9.120689 8.074665 34 H 5.036436 5.925836 5.772511 4.664966 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315497 6.349730 42 H 11.861386 12.843078 12.665590 11.468477 10.366057 43 H 11.001881 12.151926 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726760 6.498285 45 H 5.331493 6.429968 6.739192 6.040898 4.859244 46 H 6.417608 7.396499 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214710 7.003717 7.075302 33 H 3.018907 3.481519 3.849923 3.845896 3.420918 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197051 37 H 8.273256 9.076827 10.449936 11.100021 10.460147 38 H 9.978312 10.545621 11.931040 12.767686 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516384 40 H 5.844084 6.074355 7.418300 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260590 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973355 4.161867 0.000000 34 H 4.429092 4.954909 4.911317 0.000000 35 H 2.820579 7.100366 4.726624 3.485012 0.000000 36 H 7.826835 8.702806 8.494187 5.181379 5.218363 37 H 9.080467 8.285097 9.183360 5.565415 6.814444 38 H 10.967221 8.999712 10.797575 6.948136 8.936906 39 H 9.378622 7.280336 9.397982 4.963877 8.061433 40 H 7.076263 6.399045 7.495904 2.707369 5.603930 41 H 3.371094 5.068174 4.058587 3.174317 4.530463 42 H 3.392060 7.764026 4.608199 6.933762 6.070017 43 H 2.137565 7.881430 3.954698 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299515 6.146605 2.623857 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254171 5.385827 42 H 11.086352 12.184562 13.838433 11.504234 9.449557 43 H 9.710698 11.110908 13.067721 11.483653 9.191330 44 H 5.971074 7.013188 8.966916 8.252862 6.073579 45 H 4.767249 5.424370 7.242438 6.626223 4.571457 46 H 5.816237 6.863620 8.427883 6.311737 3.970341 47 H 5.433841 7.013328 8.901906 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372309446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828399904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2771 366. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000003222 -0.000002087 2 9 -0.000000478 -0.000001541 -0.000000926 3 9 0.000002310 0.000003059 0.000001448 4 8 0.000000660 0.000000921 0.000000316 5 7 -0.000002316 0.000001026 0.000001132 6 7 -0.000002117 0.000000981 0.000001351 7 7 -0.000003026 0.000002346 0.000002375 8 7 0.000000424 -0.000001060 -0.000000782 9 7 -0.000000032 0.000001709 0.000001118 10 6 -0.000002981 0.000002709 0.000002298 11 6 -0.000002114 0.000001101 0.000001246 12 6 -0.000001610 -0.000000458 0.000000217 13 6 0.000000322 -0.000000080 -0.000000122 14 6 0.000000805 -0.000001398 -0.000000966 15 6 0.000002491 -0.000001028 -0.000001283 16 6 0.000000329 -0.000001612 -0.000001251 17 6 -0.000000543 -0.000002849 -0.000001753 18 6 -0.000000021 -0.000001490 -0.000001014 19 6 -0.000000126 0.000001164 0.000000666 20 6 -0.000000021 -0.000000920 -0.000000503 21 6 -0.000000831 -0.000001339 -0.000000688 22 6 -0.000000685 -0.000000769 -0.000000328 23 6 -0.000000045 0.000000461 0.000000354 24 6 0.000000731 0.000000936 0.000000535 25 6 0.000000770 0.000000212 0.000000005 26 6 0.000000597 0.000000408 0.000000121 27 6 0.000001373 0.000001513 0.000000606 28 6 0.000001623 0.000001911 0.000000904 29 6 0.000001290 0.000001206 0.000000476 30 6 0.000000605 0.000000016 -0.000000154 31 6 0.000000215 -0.000000315 -0.000000296 32 1 -0.000003200 0.000003147 0.000002835 33 1 -0.000002352 0.000000828 0.000001152 34 1 0.000000511 0.000000481 0.000000260 35 1 0.000000394 -0.000001991 -0.000001428 36 1 -0.000000784 -0.000003519 -0.000002096 37 1 -0.000001482 -0.000002220 -0.000001142 38 1 -0.000001447 -0.000001057 -0.000000379 39 1 0.000001329 0.000001832 0.000000881 40 1 0.000001330 0.000000647 0.000000064 41 1 0.000001576 0.000002099 0.000000998 42 1 0.000001555 0.000001543 0.000000655 43 1 0.000000270 -0.000000581 -0.000000454 44 1 -0.000001904 -0.000001029 -0.000000247 45 1 -0.000001793 -0.000000690 0.000000041 46 1 0.000002858 -0.000000339 -0.000000933 47 1 0.000002893 -0.000001913 -0.000001976 48 1 0.000002789 -0.000000835 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000053 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= -8.09D-11 DEPred=-1.44D-11 R= 5.61D+00 Trust test= 5.61D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.44713569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05134 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10905 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00001 0.00001 0.00905 D9 3.06006 0.00000 0.00000 0.00001 0.00001 3.06007 D10 -0.01088 -0.00000 0.00000 -0.00001 -0.00001 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 -0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.696567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980042 6.701044 2 9 0 -2.023377 10.794018 2.825015 3 9 0 2.453641 9.489764 0.045732 4 8 0 1.048730 8.394752 4.496554 5 7 0 1.085623 11.151012 5.101071 6 7 0 2.099160 10.864263 5.943951 7 7 0 2.720087 12.465450 4.470020 8 7 0 -0.528352 7.361656 6.474599 9 7 0 3.815254 4.274189 11.918043 10 6 0 3.051916 11.679450 5.526748 11 6 0 1.474338 12.097762 4.227890 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085825 9.166862 4.199561 14 6 0 -1.387689 8.318523 4.368459 15 6 0 -1.373729 7.096051 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201459 7.295592 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017577 4.745687 11.214965 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089174 6.422557 10.051709 22 6 0 0.858108 5.860046 10.892434 23 6 0 2.036345 5.324085 10.351616 24 6 0 2.254290 5.358961 8.967164 25 6 0 1.297595 5.920719 8.135304 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197646 9.329750 2.026562 28 6 0 1.341943 9.809639 0.732625 29 6 0 0.382607 10.608170 0.125785 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143535 32 1 0 4.019774 11.711765 6.008361 33 1 0 0.825603 12.483201 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951515 4.121462 36 1 0 -2.739451 7.102578 8.976085 37 1 0 -0.985658 6.857120 10.482783 38 1 0 0.698396 5.840247 11.965570 39 1 0 3.167615 4.944005 8.553190 40 1 0 1.457845 5.943411 7.062748 41 1 0 1.969179 8.714705 2.472981 42 1 0 0.530400 10.966652 -0.887190 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972231 11.058482 4.867403 45 1 0 -0.283420 10.075670 6.173364 46 1 0 -0.493020 6.482789 3.647104 47 1 0 -2.268681 6.487748 3.597695 48 1 0 -1.344292 7.409087 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410549 3.869594 5.494331 2.822016 0.000000 6 N 5.903547 5.169914 6.066621 3.049073 1.349048 7 N 7.600606 5.291519 5.338542 4.400537 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341741 9 N 9.345730 12.620655 13.038711 8.928112 10.060452 10 C 7.186170 5.817384 5.932470 3.982876 2.080086 11 C 6.561662 3.987708 5.025051 3.737059 1.345318 12 C 4.052615 3.007534 5.792420 2.422962 1.441628 13 C 4.016798 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744861 3.805212 5.650139 2.943411 5.023780 16 C 1.736077 4.198232 7.173797 2.924519 4.245058 17 C 1.715362 6.297661 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894877 9.063131 20 C 3.980492 7.581793 9.431819 4.690863 5.974311 21 C 4.701271 8.664636 10.770016 6.003676 6.946024 22 C 6.075834 9.885863 11.548659 6.882467 7.847673 23 C 6.760516 10.151415 11.123770 6.684768 7.900960 24 C 6.290484 9.250096 9.833373 5.536764 7.061184 25 C 4.973156 7.935809 8.917158 4.407185 6.050411 26 C 5.253347 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645232 3.575213 28 C 7.601750 4.083195 1.345368 4.031754 4.576932 29 C 7.845738 3.620655 2.355084 4.944346 5.053947 30 C 6.922776 2.347202 3.613452 4.795263 4.638885 31 C 5.590262 1.356292 4.072519 3.683151 3.632071 32 H 7.976570 6.891707 6.553091 4.702684 3.121996 33 H 6.739732 3.371351 4.819691 4.225106 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242584 3.360547 4.109055 36 H 2.451844 7.209379 10.602739 6.007182 6.785038 37 H 4.427607 8.672798 11.300072 6.506764 7.189613 38 H 6.778054 10.746983 12.588979 7.901546 8.687665 39 H 7.115986 9.694382 9.672153 5.731808 7.401267 40 H 4.910684 7.321590 7.925071 3.572367 5.577261 41 H 6.562664 4.515304 2.593638 2.245984 3.690951 42 H 8.884601 4.509107 2.598153 5.988993 6.016771 43 H 7.363395 2.559503 4.513596 5.765325 5.376933 44 H 4.115142 2.312184 6.119313 3.364116 2.073144 45 H 3.468113 3.841213 6.736667 2.722463 2.044616 46 H 4.222899 4.648066 5.540269 2.598876 5.137941 47 H 3.519462 4.381914 6.627886 3.930627 5.937805 48 H 4.645590 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410631 6.373336 0.000000 9 N 9.058909 11.125161 7.617772 0.000000 10 C 1.321489 1.358154 5.688593 9.811688 0.000000 11 C 2.203812 1.321254 5.611522 11.217247 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936379 4.233196 14 C 4.595768 5.837906 2.467769 10.021151 5.687492 15 C 5.701946 6.829593 3.157883 10.329801 6.703241 16 C 4.697470 6.389792 1.303871 8.880533 5.955009 17 C 5.975136 7.989153 2.304894 7.760505 7.295626 18 C 5.184271 7.302436 1.376093 6.856752 6.486270 19 C 8.127980 10.255610 6.472093 1.163149 8.968505 20 C 5.548396 7.778889 2.454813 5.389978 6.765644 21 C 6.433602 8.692741 3.724312 4.831485 7.614239 22 C 7.146319 9.399241 4.867686 3.508778 8.213942 23 C 7.079903 9.276840 5.075493 2.592391 8.043718 24 C 6.282693 8.422794 4.238722 3.510132 7.240252 25 C 5.466550 7.634874 2.858028 4.833092 6.560884 26 C 3.970466 4.236539 4.396731 11.259697 4.553486 27 C 4.302719 4.256868 5.161153 11.412798 4.605509 28 C 5.370617 4.787560 6.516203 12.722895 5.422529 29 C 6.071507 5.271213 7.188681 13.818818 6.119090 30 C 5.841219 5.250443 6.664542 13.701314 6.079280 31 C 4.860584 4.753965 5.332191 12.487253 5.347580 32 H 2.100277 2.150284 6.310807 9.501774 1.081547 33 H 3.231305 2.149673 6.098008 12.163924 3.146041 34 H 3.220338 4.959864 1.883495 8.088090 4.327526 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837855 8.880967 3.348658 7.721338 8.147737 37 H 6.795167 9.018826 4.065614 5.637398 8.007443 38 H 7.966353 10.206068 5.828410 3.488495 9.005208 39 H 6.557376 8.569989 4.881163 3.491464 7.385050 40 H 5.087021 7.131094 2.510442 5.649563 6.148375 41 H 4.084743 4.315103 4.907276 10.598838 4.391757 42 H 7.009706 5.978363 8.265162 14.817332 6.928544 43 H 6.645911 5.945715 7.426262 14.618493 6.865275 44 H 3.260387 3.971232 4.055445 10.893033 4.124815 45 H 2.520159 4.199225 2.741643 9.135515 3.756953 46 H 5.584999 6.840576 2.961146 9.583714 6.565433 47 H 6.613384 7.834646 3.474052 10.542405 7.680090 48 H 6.031483 6.810635 4.159025 11.274084 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914058 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158648 4.731502 4.782187 3.914761 4.692842 18 C 6.609502 4.329691 4.227927 3.662464 4.346791 19 C 10.259329 8.881903 8.854027 8.890792 9.230496 20 C 7.305632 5.296640 5.227192 4.916817 5.465513 21 C 8.280663 6.320702 6.463656 6.130266 6.765420 22 C 9.149043 7.396763 7.524665 7.324614 7.873632 23 C 9.148692 7.595587 7.557666 7.515906 7.905017 24 C 8.275294 6.769659 6.535005 6.570473 6.832999 25 C 7.311292 5.579275 5.285960 5.210503 5.525356 26 C 3.187475 2.502561 1.520227 2.534745 3.002298 27 C 3.547434 3.557399 2.528983 3.631944 3.689085 28 C 4.179702 4.690362 3.804121 4.784727 4.699763 29 C 4.498670 5.047430 4.346545 5.135826 5.140771 30 C 4.214207 4.366170 3.844328 4.425915 4.669259 31 C 3.565253 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804051 5.818811 34 H 4.338197 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077948 5.685107 5.841076 4.953383 5.698574 37 H 8.522886 6.465568 6.754515 6.299388 7.053929 38 H 9.981497 8.251815 8.484825 8.258917 8.859734 39 H 8.529458 7.239280 6.882694 7.046286 7.166807 40 H 6.775894 5.112874 4.579454 4.582294 4.737584 41 H 3.843130 3.799797 2.721869 3.875353 3.838901 42 H 5.323013 6.092461 5.430840 6.189790 6.112522 43 H 4.883178 5.049012 4.694394 5.099570 5.382872 44 H 2.734004 1.090655 2.193161 2.815835 4.229575 45 H 3.311109 1.091196 2.181943 2.750393 4.185519 46 H 5.977937 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314765 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942654 3.759900 2.451800 2.424431 25 C 4.147987 3.760259 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864121 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742790 7.899973 7.000951 8.754392 7.067422 33 H 5.678761 7.567931 7.152580 11.175956 7.999195 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863004 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364398 5.084657 4.956125 9.801097 6.064940 45 H 2.554750 3.868024 3.482110 8.045063 4.412426 46 H 2.756352 4.800024 4.171412 8.521405 5.053209 47 H 2.703751 4.533908 4.422271 9.434093 5.598107 48 H 3.435150 5.727514 5.398276 10.192246 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970244 9.002727 8.953857 7.854239 6.653605 27 C 8.631955 9.526689 9.276599 8.065706 6.996300 28 C 10.018271 10.911238 10.636135 9.404709 8.362137 29 C 10.782666 11.776736 11.628586 10.451190 9.325331 30 C 10.267704 11.364889 11.380584 10.295888 9.077252 31 C 8.911575 10.035196 10.113272 9.079638 7.826282 32 H 7.823543 8.251843 7.974980 7.227003 6.743171 33 H 9.005231 9.959581 10.014588 9.120731 8.074705 34 H 5.036424 5.925826 5.772511 4.664979 3.476295 35 H 6.797579 8.063920 8.384217 7.524799 6.151432 36 H 2.939960 4.261304 5.278574 5.289398 4.289690 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145392 1.084699 41 H 8.180946 8.959394 8.577512 7.315512 6.349747 42 H 11.861373 12.843067 12.665591 11.468491 10.366071 43 H 11.001867 12.151914 12.250623 11.211200 9.959063 44 H 7.010608 8.165469 8.485955 7.726773 6.498300 45 H 5.331465 6.429945 6.739188 6.040913 4.859263 46 H 6.417607 7.396497 7.258840 6.092105 4.864789 47 H 6.812400 7.961410 8.093381 7.110740 5.799116 48 H 7.819727 8.912241 8.891403 7.766863 6.490508 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522100 5.430757 6.214680 7.003685 7.075276 33 H 3.018911 3.481532 3.849933 3.845896 3.420909 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273232 9.076804 10.449913 11.099997 10.460122 38 H 9.978294 10.545604 11.931022 12.767667 12.311511 39 H 8.081015 8.106319 9.389820 10.529017 10.516406 40 H 5.844112 6.074386 7.418330 8.428379 8.269220 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686420 4.788445 5.494103 5.260597 47 H 4.010219 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286402 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384300 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429093 4.954927 4.911332 0.000000 35 H 2.820579 7.100368 4.726613 3.485011 0.000000 36 H 7.826833 8.702822 8.494172 5.181378 5.218365 37 H 9.080442 8.285069 9.183310 5.565394 6.814435 38 H 10.967203 8.999701 10.797543 6.948121 8.936900 39 H 9.378643 7.280447 9.398048 4.963898 8.061438 40 H 7.076288 6.399150 7.495970 2.707404 5.603936 41 H 3.371094 5.068157 4.058606 3.174319 4.530465 42 H 3.392060 7.763990 4.608199 6.933763 6.070017 43 H 2.137565 7.881404 3.954682 6.553471 4.571053 44 H 2.792006 5.162235 2.694239 3.639104 2.571641 45 H 4.094199 4.606682 3.797304 2.549806 3.052575 46 H 4.261736 7.299522 6.146615 2.623852 3.063630 47 H 4.435729 8.523282 6.748379 3.873242 2.518946 48 H 3.082653 7.767273 5.619041 3.724041 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325119 0.000000 38 H 4.727504 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737197 9.999332 7.254197 5.385861 42 H 11.086352 12.184538 13.838414 11.504259 9.449584 43 H 9.710695 11.110883 13.067702 11.483674 9.191352 44 H 5.971056 7.013139 8.966881 8.252890 6.073612 45 H 4.767242 5.424323 7.242404 6.626251 4.571496 46 H 5.816239 6.863623 8.427883 6.311718 3.970319 47 H 5.433850 7.013346 8.901918 7.516208 5.117606 48 H 6.732687 8.112857 9.909471 8.021012 5.636704 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540844 7.162931 6.064430 1.773673 0.000000 46 H 3.524547 6.458501 6.095856 4.759804 4.397126 47 H 4.917701 6.928898 6.018021 4.917780 4.842367 48 H 3.562240 5.191772 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372515734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828605891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3279 3015. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2791 2672. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 -0.000003221 -0.000002059 2 9 -0.000000454 -0.000001498 -0.000000863 3 9 0.000002341 0.000003042 0.000001459 4 8 0.000000705 0.000000762 0.000000476 5 7 -0.000001915 0.000000454 0.000000887 6 7 -0.000002620 0.000001969 0.000001752 7 7 -0.000002790 0.000002313 0.000002132 8 7 0.000000451 -0.000000899 -0.000000760 9 7 0.000000020 0.000001646 0.000001164 10 6 -0.000002682 0.000002065 0.000002253 11 6 -0.000002805 0.000001454 0.000001642 12 6 -0.000001336 -0.000000244 0.000000023 13 6 -0.000000005 -0.000000123 -0.000000094 14 6 0.000000842 -0.000001174 -0.000001147 15 6 0.000002403 -0.000001132 -0.000001345 16 6 0.000000425 -0.000001828 -0.000001208 17 6 -0.000000335 -0.000002767 -0.000001764 18 6 -0.000000058 -0.000001684 -0.000001046 19 6 -0.000000081 0.000001194 0.000000720 20 6 -0.000000075 -0.000000853 -0.000000669 21 6 -0.000000840 -0.000001407 -0.000000668 22 6 -0.000000905 -0.000000684 -0.000000233 23 6 0.000000052 0.000000393 0.000000323 24 6 0.000000754 0.000000945 0.000000435 25 6 0.000000745 0.000000324 -0.000000017 26 6 0.000000585 0.000000255 0.000000035 27 6 0.000001224 0.000001502 0.000000765 28 6 0.000001644 0.000001927 0.000000834 29 6 0.000001281 0.000001185 0.000000482 30 6 0.000000535 0.000000038 -0.000000084 31 6 0.000000266 -0.000000444 -0.000000329 32 1 -0.000003096 0.000003152 0.000002876 33 1 -0.000002311 0.000000918 0.000001142 34 1 0.000000640 0.000000502 0.000000098 35 1 0.000000424 -0.000002007 -0.000001415 36 1 -0.000000827 -0.000003453 -0.000002129 37 1 -0.000001467 -0.000002294 -0.000001137 38 1 -0.000001449 -0.000001105 -0.000000374 39 1 0.000001367 0.000001865 0.000000886 40 1 0.000001357 0.000000654 0.000000135 41 1 0.000001595 0.000002093 0.000001006 42 1 0.000001569 0.000001552 0.000000633 43 1 0.000000271 -0.000000572 -0.000000440 44 1 -0.000001894 -0.000001036 -0.000000181 45 1 -0.000001795 -0.000000718 -0.000000102 46 1 0.000002895 -0.000000346 -0.000000922 47 1 0.000002909 -0.000001897 -0.000001963 48 1 0.000002787 -0.000000817 -0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000054 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= 6.68D-11 DEPred=-1.70D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.91062982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.806844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394755 4.496551 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099154 10.864259 5.943971 7 7 0 2.720116 12.465420 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274204 11.918043 10 6 0 3.051926 11.679427 5.526767 11 6 0 1.474364 12.097746 4.227890 12 6 0 -0.145480 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745700 11.214965 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089191 6.422523 10.051705 22 6 0 0.858093 5.860015 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254313 5.359009 8.967168 25 6 0 1.297616 5.920763 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930797 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711735 6.008389 33 1 0 0.825642 12.483186 3.454278 34 1 0 0.860966 7.951815 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985691 6.857052 10.482778 38 1 0 0.698366 5.840186 11.965563 39 1 0 3.167654 4.944085 8.553197 40 1 0 1.457881 5.943482 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966640 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869600 5.494343 2.822011 0.000000 6 N 5.903542 5.169920 6.066653 3.049077 1.349048 7 N 7.600612 5.291535 5.338551 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038709 8.928112 10.060436 10 C 7.186168 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987723 5.025052 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063116 20 C 3.980493 7.581794 9.431817 4.690863 5.974303 21 C 4.701271 8.664650 10.770027 6.003689 6.946043 22 C 6.075833 9.885874 11.548669 6.882478 7.847685 23 C 6.760518 10.151416 11.123768 6.684768 7.900946 24 C 6.290486 9.250086 9.833357 5.536750 7.061143 25 C 4.973159 7.935798 8.917141 4.407168 6.050369 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423283 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576944 29 C 7.845739 3.620655 2.355084 4.944345 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976563 6.891718 6.553126 4.702676 3.121997 33 H 6.739752 3.371370 4.819675 4.225088 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785040 37 H 4.427606 8.672824 11.300094 6.506788 7.189656 38 H 6.778053 10.747001 12.588997 7.901564 8.687692 39 H 7.115990 9.694363 9.672125 5.731784 7.401207 40 H 4.910689 7.321569 7.925039 3.572330 5.577193 41 H 6.562662 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363399 2.559503 4.513597 5.765325 5.376945 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058884 11.125120 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811647 0.000000 11 C 2.203812 1.321254 5.611512 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329808 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954998 17 C 5.975125 7.989151 2.304894 7.760506 7.295616 18 C 5.184257 7.302423 1.376093 6.856753 6.486252 19 C 8.127955 10.255572 6.472094 1.163149 8.968465 20 C 5.548376 7.778867 2.454813 5.389979 6.765617 21 C 6.433611 8.692752 3.724316 4.831485 7.614245 22 C 7.146323 9.399243 4.867690 3.508779 8.213939 23 C 7.079879 9.276806 5.075494 2.592391 8.043681 24 C 6.282640 8.422727 4.238721 3.510132 7.240182 25 C 5.466495 7.634810 2.858026 4.833092 6.560815 26 C 3.970482 4.236545 4.396729 11.259696 4.553498 27 C 4.302744 4.256872 5.161150 11.412797 4.605526 28 C 5.370646 4.787573 6.516200 12.722894 5.422554 29 C 6.071533 5.271233 7.188680 13.818817 6.119117 30 C 5.841239 5.250465 6.664541 13.701314 6.079304 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310782 9.501721 1.081547 33 H 3.231305 2.149673 6.098003 12.163903 3.146042 34 H 3.220332 4.959842 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837844 8.880966 3.348658 7.721341 8.147726 37 H 6.795200 9.018867 4.065622 5.637397 8.007477 38 H 7.966372 10.206089 5.828414 3.488495 9.005225 39 H 6.557302 8.569892 4.881160 3.491465 7.384952 40 H 5.086939 7.130999 2.510436 5.649563 6.148276 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265160 14.817330 6.928575 43 H 6.645930 5.945741 7.426261 14.618493 6.865299 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520154 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583723 6.565426 47 H 6.613383 7.834642 3.474053 10.542410 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259305 8.881904 8.854027 8.890794 9.230502 20 C 7.305621 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320727 6.463670 6.130271 6.765419 22 C 9.149053 7.396783 7.524677 7.324619 7.873633 23 C 9.148672 7.595588 7.557667 7.515908 7.905022 24 C 8.275244 6.769640 6.534993 6.570471 6.833009 25 C 7.311243 5.579254 5.285946 5.210501 5.525366 26 C 3.187478 2.502562 1.520227 2.534744 3.002294 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179708 4.690364 3.804121 4.784724 4.699756 29 C 4.498682 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519119 4.804054 5.818809 34 H 4.338181 2.656879 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698569 37 H 8.522932 6.465612 6.754541 6.299397 7.053925 38 H 9.981524 8.251847 8.484844 8.258923 8.859732 39 H 8.529384 7.239247 6.882673 7.046282 7.166820 40 H 6.775817 5.112832 4.579425 4.582289 4.737600 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323027 6.092462 5.430839 6.189788 6.112515 43 H 4.883197 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742777 7.899956 7.000926 8.754340 7.067388 33 H 5.678766 7.567944 7.152582 11.175937 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084674 4.956137 9.801102 6.064949 45 H 2.554749 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521414 5.053214 47 H 2.703748 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276597 8.065691 6.996284 28 C 10.018283 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451176 9.325316 30 C 10.267718 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826269 32 H 7.823541 8.251832 7.974932 7.226920 6.743093 33 H 9.005254 9.959596 10.014572 9.120688 8.074664 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315496 6.349730 42 H 11.861386 12.843078 12.665590 11.468477 10.366057 43 H 11.001881 12.151926 12.250624 11.211188 9.959051 44 H 7.010638 8.165494 8.485961 7.726760 6.498285 45 H 5.331493 6.429969 6.739193 6.040898 4.859244 46 H 6.417608 7.396499 7.258849 6.092119 4.864803 47 H 6.812390 7.961403 8.093384 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430779 6.214711 7.003718 7.075303 33 H 3.018907 3.481518 3.849923 3.845896 3.420919 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197051 37 H 8.273256 9.076827 10.449936 11.100021 10.460148 38 H 9.978312 10.545621 11.931040 12.767686 12.311530 39 H 8.080992 8.106293 9.389794 10.528992 10.516384 40 H 5.844084 6.074354 7.418300 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010216 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973355 4.161867 0.000000 34 H 4.429092 4.954908 4.911317 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826835 8.702804 8.494187 5.181379 5.218363 37 H 9.080468 8.285097 9.183361 5.565415 6.814444 38 H 10.967222 8.999711 10.797575 6.948136 8.936906 39 H 9.378621 7.280333 9.397981 4.963877 8.061432 40 H 7.076263 6.399042 7.495902 2.707368 5.603930 41 H 3.371094 5.068175 4.058587 3.174317 4.530463 42 H 3.392060 7.764027 4.608199 6.933762 6.070017 43 H 2.137565 7.881431 3.954699 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052565 46 H 4.261730 7.299515 6.146605 2.623857 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254170 5.385826 42 H 11.086352 12.184562 13.838433 11.504234 9.449556 43 H 9.710698 11.110909 13.067721 11.483653 9.191329 44 H 5.971074 7.013189 8.966917 8.252862 6.073579 45 H 4.767249 5.424371 7.242439 6.626223 4.571456 46 H 5.816237 6.863620 8.427883 6.311736 3.970341 47 H 5.433841 7.013328 8.901905 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018020 4.917785 4.842363 48 H 3.562238 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372485004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828575475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000003213 -0.000002103 2 9 -0.000000460 -0.000001547 -0.000000933 3 9 0.000002316 0.000003056 0.000001439 4 8 0.000000637 0.000000934 0.000000318 5 7 -0.000002218 0.000001145 0.000001118 6 7 -0.000002115 0.000000955 0.000001282 7 7 -0.000003106 0.000002455 0.000002234 8 7 0.000000386 -0.000001083 -0.000000699 9 7 -0.000000065 0.000001729 0.000001088 10 6 -0.000003031 0.000002574 0.000002479 11 6 -0.000002169 0.000001002 0.000001241 12 6 -0.000001602 -0.000000457 0.000000237 13 6 0.000000361 -0.000000055 -0.000000128 14 6 0.000000807 -0.000001409 -0.000000971 15 6 0.000002503 -0.000001031 -0.000001284 16 6 0.000000351 -0.000001613 -0.000001231 17 6 -0.000000478 -0.000002873 -0.000001757 18 6 0.000000020 -0.000001479 -0.000001055 19 6 0.000000064 0.000001049 0.000000833 20 6 -0.000000039 -0.000000913 -0.000000513 21 6 -0.000000818 -0.000001337 -0.000000760 22 6 -0.000000789 -0.000000724 -0.000000298 23 6 -0.000000135 0.000000517 0.000000280 24 6 0.000000727 0.000000957 0.000000402 25 6 0.000000715 0.000000231 0.000000037 26 6 0.000000601 0.000000419 0.000000110 27 6 0.000001359 0.000001518 0.000000614 28 6 0.000001626 0.000001898 0.000000926 29 6 0.000001288 0.000001212 0.000000464 30 6 0.000000593 0.000000017 -0.000000141 31 6 0.000000218 -0.000000322 -0.000000275 32 1 -0.000003161 0.000003167 0.000002839 33 1 -0.000002312 0.000000814 0.000001177 34 1 0.000000509 0.000000480 0.000000266 35 1 0.000000387 -0.000001987 -0.000001431 36 1 -0.000000791 -0.000003523 -0.000002092 37 1 -0.000001485 -0.000002235 -0.000001134 38 1 -0.000001439 -0.000001079 -0.000000356 39 1 0.000001360 0.000001832 0.000000894 40 1 0.000001344 0.000000655 0.000000078 41 1 0.000001570 0.000002104 0.000000989 42 1 0.000001555 0.000001544 0.000000649 43 1 0.000000270 -0.000000579 -0.000000457 44 1 -0.000001908 -0.000001031 -0.000000250 45 1 -0.000001795 -0.000000686 0.000000032 46 1 0.000002850 -0.000000334 -0.000000934 47 1 0.000002888 -0.000001915 -0.000001975 48 1 0.000002788 -0.000000835 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001453 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 0.000000050 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= -4.59D-11 DEPred=-1.81D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.45722687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.03132 D103 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.054941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701044 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489756 0.045728 4 8 0 1.048730 8.394753 4.496553 5 7 0 1.085626 11.151012 5.101070 6 7 0 2.099162 10.864263 5.943953 7 7 0 2.720095 12.465444 4.470017 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274192 11.918044 10 6 0 3.051920 11.679446 5.526749 11 6 0 1.474346 12.097757 4.227886 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387690 8.318526 4.368460 15 6 0 -1.373732 7.096054 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201461 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113073 6.454863 8.663756 21 6 0 -0.089182 6.422542 10.051708 22 6 0 0.858101 5.860032 10.892433 23 6 0 2.036346 5.324087 10.351617 24 6 0 2.254299 5.358979 8.967166 25 6 0 1.297603 5.920736 8.135307 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019777 11.711760 6.008363 33 1 0 0.825613 12.483195 3.454281 34 1 0 0.860968 7.951812 5.348074 35 1 0 -2.244079 8.951519 4.121464 36 1 0 -2.739453 7.102574 8.976084 37 1 0 -0.985672 6.857091 10.482781 38 1 0 0.698382 5.840220 11.965568 39 1 0 3.167630 4.944036 8.553194 40 1 0 1.457860 5.943439 7.062752 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530396 10.966647 -0.887193 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972228 11.058486 4.867402 45 1 0 -0.283419 10.075673 6.173364 46 1 0 -0.493023 6.482792 3.647103 47 1 0 -2.268684 6.487751 3.597698 48 1 0 -1.344297 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410554 3.869594 5.494334 2.822015 0.000000 6 N 5.903550 5.169914 6.066628 3.049074 1.349048 7 N 7.600610 5.291521 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620656 13.038712 8.928113 10.060450 10 C 7.186173 5.817385 5.932476 3.982874 2.080086 11 C 6.561668 3.987709 5.025050 3.737054 1.345318 12 C 4.052620 3.007533 5.792421 2.422961 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744858 3.805212 5.650136 2.943412 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866505 18 C 2.542094 6.307697 8.759633 4.032415 5.282371 19 C 8.185281 11.505860 12.148090 7.894878 9.063130 20 C 3.980492 7.581794 9.431819 4.690864 5.974312 21 C 4.701271 8.664642 10.770021 6.003682 6.946036 22 C 6.075833 9.885868 11.548664 6.882473 7.847683 23 C 6.760517 10.151416 11.123771 6.684769 7.900959 24 C 6.290485 9.250092 9.833368 5.536759 7.061171 25 C 4.973157 7.935805 8.917152 4.407179 6.050398 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590264 1.356291 4.072519 3.683151 3.632072 32 H 7.976573 6.891708 6.553100 4.702683 3.121996 33 H 6.739738 3.371353 4.819686 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360546 4.109055 36 H 2.451843 7.209382 10.602739 6.007183 6.785043 37 H 4.427606 8.672809 11.300082 6.506775 7.189634 38 H 6.778053 10.746991 12.588988 7.901554 8.687681 39 H 7.115988 9.694375 9.672143 5.731799 7.401246 40 H 4.910686 7.321581 7.925059 3.572352 5.577236 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115148 2.312184 6.119314 3.364116 2.073144 45 H 3.468118 3.841212 6.736668 2.722463 2.044616 46 H 4.222897 4.648065 5.540265 2.598877 5.137940 47 H 3.519457 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373333 0.000000 9 N 9.058906 11.125155 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811683 0.000000 11 C 2.203812 1.321254 5.611520 11.217244 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339005 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829591 3.157884 10.329804 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975139 7.989157 2.304894 7.760505 7.295629 18 C 5.184272 7.302436 1.376093 6.856753 6.486270 19 C 8.127978 10.255605 6.472093 1.163149 8.968500 20 C 5.548395 7.778887 2.454813 5.389979 6.765642 21 C 6.433614 8.692754 3.724313 4.831485 7.614251 22 C 7.146329 9.399251 4.867688 3.508779 8.213952 23 C 7.079901 9.276836 5.075493 2.592391 8.043714 24 C 6.282678 8.422776 4.238721 3.510132 7.240234 25 C 5.466534 7.634856 2.858027 4.833092 6.560865 26 C 3.970469 4.236539 4.396731 11.259697 4.553488 27 C 4.302724 4.256868 5.161152 11.412799 4.605513 28 C 5.370623 4.787562 6.516202 12.722896 5.422534 29 C 6.071512 5.271216 7.188681 13.818819 6.119095 30 C 5.841222 5.250445 6.664542 13.701315 6.079284 31 C 4.860587 4.753966 5.332191 12.487254 5.347583 32 H 2.100277 2.150284 6.310804 9.501767 1.081547 33 H 3.231305 2.149673 6.098006 12.163921 3.146041 34 H 3.220337 4.959860 1.883495 8.088091 4.327524 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837859 8.880972 3.348658 7.721339 8.147740 37 H 6.795189 9.018850 4.065617 5.637398 8.007467 38 H 7.966370 10.206086 5.828411 3.488495 9.005226 39 H 6.557351 8.569959 4.881161 3.491464 7.385020 40 H 5.086992 7.131062 2.510440 5.649563 6.148342 41 H 4.084749 4.315102 4.907275 10.598839 4.391760 42 H 7.009712 5.978367 8.265161 14.817333 6.928551 43 H 6.645915 5.945719 7.426262 14.618494 6.865279 44 H 3.260386 3.971233 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756952 46 H 5.585000 6.840572 2.961148 9.583717 6.565432 47 H 6.613384 7.834645 3.474052 10.542406 7.680089 48 H 6.031485 6.810634 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158653 4.731507 4.782189 3.914761 4.692840 18 C 6.609503 4.329694 4.227928 3.662465 4.346791 19 C 10.259326 8.881904 8.854028 8.890793 9.230498 20 C 7.305632 5.296642 5.227193 4.916818 5.465513 21 C 8.280676 6.320712 6.463663 6.130268 6.765419 22 C 9.149053 7.396772 7.524671 7.324616 7.873632 23 C 9.148690 7.595588 7.557667 7.515906 7.905018 24 C 8.275279 6.769652 6.535000 6.570472 6.833002 25 C 7.311277 5.579266 5.285954 5.210502 5.525360 26 C 3.187473 2.502561 1.520227 2.534745 3.002297 27 C 3.547432 3.557400 2.528983 3.631943 3.689083 28 C 4.179702 4.690363 3.804121 4.784726 4.699760 29 C 4.498670 5.047430 4.346545 5.135825 5.140769 30 C 4.214208 4.366170 3.844328 4.425914 4.669257 31 C 3.565253 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519121 4.804050 5.818808 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077954 5.685112 5.841078 4.953383 5.698571 37 H 8.522909 6.465587 6.754526 6.299391 7.053927 38 H 9.981514 8.251829 8.484834 8.258919 8.859733 39 H 8.529433 7.239266 6.882686 7.046284 7.166812 40 H 6.775866 5.112857 4.579442 4.582292 4.737590 41 H 3.843127 3.799798 2.721869 3.875352 3.838899 42 H 5.323014 6.092462 5.430840 6.189789 6.112519 43 H 4.883180 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769027 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517350 7.879109 11.761413 8.698706 29 C 6.577019 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713690 32 H 6.742789 7.899975 7.000950 8.754386 7.067420 33 H 5.678762 7.567937 7.152582 11.175953 7.999195 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727792 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084663 4.956128 9.801098 6.064942 45 H 2.554751 3.868030 3.482113 8.045064 4.412428 46 H 2.756352 4.800023 4.171413 8.521408 5.053210 47 H 2.703750 4.533904 4.422270 9.434094 5.598106 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953858 7.854235 6.653600 27 C 8.631961 9.526695 9.276599 8.065701 6.996294 28 C 10.018277 10.911243 10.636136 9.404704 8.362131 29 C 10.782672 11.776742 11.628587 10.451185 9.325326 30 C 10.267710 11.364894 11.380585 10.295884 9.077247 31 C 8.911581 10.035201 10.113273 9.079634 7.826277 32 H 7.823555 8.251852 7.974974 7.226982 6.743151 33 H 9.005243 9.959591 10.014586 9.120718 8.074691 34 H 5.036430 5.925831 5.772512 4.664974 3.476289 35 H 6.797581 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577512 7.315507 6.349741 42 H 11.861379 12.843072 12.665591 11.468486 10.366066 43 H 11.001873 12.151919 12.250624 11.211196 9.959058 44 H 7.010619 8.165478 8.485956 7.726766 6.498293 45 H 5.331477 6.429954 6.739189 6.040906 4.859254 46 H 6.417607 7.396497 7.258843 6.092110 4.864794 47 H 6.812396 7.961406 8.093381 7.110745 5.799122 48 H 7.819727 8.912242 8.891405 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214687 7.003692 7.075281 33 H 3.018907 3.481526 3.849928 3.845893 3.420908 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273242 9.076815 10.449923 11.100007 10.460133 38 H 9.978302 10.545612 11.931031 12.767676 12.311519 39 H 8.081006 8.106310 9.389811 10.529008 10.516398 40 H 5.844101 6.074374 7.418318 8.428368 8.269210 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429093 4.954924 4.911327 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826834 8.702824 8.494179 5.181379 5.218364 37 H 9.080453 8.285092 9.183333 5.565403 6.814438 38 H 10.967211 8.999719 10.797560 6.948128 8.936903 39 H 9.378634 7.280413 9.398025 4.963890 8.061436 40 H 7.076278 6.399116 7.495945 2.707390 5.603933 41 H 3.371094 5.068163 4.058600 3.174318 4.530464 42 H 3.392060 7.763998 4.608196 6.933762 6.070017 43 H 2.137565 7.881408 3.954683 6.553470 4.571053 44 H 2.792006 5.162235 2.694242 3.639104 2.571641 45 H 4.094199 4.606681 3.797305 2.549806 3.052573 46 H 4.261734 7.299522 6.146610 2.623853 3.063630 47 H 4.435729 8.523281 6.748377 3.873243 2.518946 48 H 3.082652 7.767275 5.619037 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737207 9.999341 7.254187 5.385848 42 H 11.086352 12.184549 13.838423 11.504249 9.449573 43 H 9.710697 11.110894 13.067711 11.483666 9.191343 44 H 5.971062 7.013157 8.966894 8.252877 6.073597 45 H 4.767248 5.424343 7.242418 6.626238 4.571478 46 H 5.816237 6.863621 8.427882 6.311725 3.970327 47 H 5.433845 7.013338 8.901912 7.516217 5.117617 48 H 6.732685 8.112856 9.909471 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842367 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371864607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827954805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000011 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2257 226. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000003242 -0.000002060 2 9 -0.000000463 -0.000001497 -0.000000853 3 9 0.000002319 0.000003052 0.000001469 4 8 0.000000714 0.000000755 0.000000437 5 7 -0.000002045 0.000000298 0.000000833 6 7 -0.000002558 0.000001972 0.000001830 7 7 -0.000002719 0.000002154 0.000002228 8 7 0.000000480 -0.000000886 -0.000000805 9 7 -0.000000016 0.000001677 0.000001130 10 6 -0.000002675 0.000002247 0.000002099 11 6 -0.000002655 0.000001645 0.000001739 12 6 -0.000001399 -0.000000332 0.000000007 13 6 0.000000041 -0.000000130 -0.000000082 14 6 0.000000820 -0.000001216 -0.000001113 15 6 0.000002421 -0.000001108 -0.000001321 16 6 0.000000401 -0.000001790 -0.000001241 17 6 -0.000000440 -0.000002748 -0.000001741 18 6 -0.000000073 -0.000001675 -0.000001063 19 6 -0.000000052 0.000001161 0.000000746 20 6 -0.000000048 -0.000000882 -0.000000597 21 6 -0.000000853 -0.000001392 -0.000000668 22 6 -0.000000858 -0.000000705 -0.000000248 23 6 0.000000012 0.000000419 0.000000319 24 6 0.000000765 0.000000937 0.000000455 25 6 0.000000763 0.000000304 -0.000000027 26 6 0.000000550 0.000000274 0.000000064 27 6 0.000001271 0.000001504 0.000000719 28 6 0.000001652 0.000001926 0.000000829 29 6 0.000001278 0.000001191 0.000000491 30 6 0.000000570 0.000000033 -0.000000124 31 6 0.000000243 -0.000000429 -0.000000323 32 1 -0.000003159 0.000003137 0.000002849 33 1 -0.000002367 0.000000916 0.000001103 34 1 0.000000626 0.000000496 0.000000138 35 1 0.000000417 -0.000002003 -0.000001416 36 1 -0.000000806 -0.000003462 -0.000002127 37 1 -0.000001463 -0.000002277 -0.000001139 38 1 -0.000001443 -0.000001096 -0.000000369 39 1 0.000001365 0.000001853 0.000000888 40 1 0.000001350 0.000000650 0.000000116 41 1 0.000001598 0.000002089 0.000001013 42 1 0.000001565 0.000001549 0.000000644 43 1 0.000000270 -0.000000574 -0.000000440 44 1 -0.000001899 -0.000001015 -0.000000210 45 1 -0.000001795 -0.000000712 -0.000000067 46 1 0.000002889 -0.000000348 -0.000000926 47 1 0.000002905 -0.000001903 -0.000001969 48 1 0.000002788 -0.000000819 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001454 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 0.000000049 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= 2.59D-11 DEPred=-1.05D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.71623906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09635 -0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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-0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.059315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453627 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101076 6 7 0 2.099155 10.864258 5.943971 7 7 0 2.720116 12.465420 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274206 11.918043 10 6 0 3.051926 11.679427 5.526766 11 6 0 1.474364 12.097747 4.227891 12 6 0 -0.145480 10.401978 5.141273 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295588 8.058543 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017584 4.745701 11.214966 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858094 5.860017 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297616 5.920762 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143533 32 1 0 4.019779 11.711734 6.008388 33 1 0 0.825641 12.483186 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102572 8.976082 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698367 5.840189 11.965563 39 1 0 3.167653 4.944083 8.553197 40 1 0 1.457880 5.943481 7.062755 41 1 0 1.969169 8.714696 2.472974 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075676 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869600 5.494343 2.822011 0.000000 6 N 5.903543 5.169920 6.066653 3.049077 1.349048 7 N 7.600613 5.291534 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620655 13.038709 8.928112 10.060435 10 C 7.186169 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987722 5.025053 3.737044 1.345318 12 C 4.052626 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063115 20 C 3.980493 7.581794 9.431817 4.690863 5.974303 21 C 4.701271 8.664649 10.770027 6.003689 6.946041 22 C 6.075833 9.885874 11.548669 6.882478 7.847684 23 C 6.760518 10.151415 11.123768 6.684768 7.900946 24 C 6.290486 9.250086 9.833358 5.536750 7.061144 25 C 4.973159 7.935799 8.917142 4.407168 6.050370 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976564 6.891718 6.553125 4.702676 3.121997 33 H 6.739753 3.371369 4.819677 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451843 7.209384 10.602737 6.007183 6.785041 37 H 4.427606 8.672823 11.300093 6.506787 7.189654 38 H 6.778053 10.747000 12.588997 7.901563 8.687691 39 H 7.115989 9.694363 9.672126 5.731784 7.401208 40 H 4.910689 7.321569 7.925040 3.572331 5.577194 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376944 44 H 4.115163 2.312180 6.119310 3.364116 2.073144 45 H 3.468119 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540258 2.598878 5.137939 47 H 3.519451 4.381917 6.627879 3.930628 5.937805 48 H 4.645583 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058883 11.125120 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811646 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975126 7.989152 2.304894 7.760506 7.295617 18 C 5.184257 7.302423 1.376093 6.856753 6.486253 19 C 8.127955 10.255572 6.472094 1.163149 8.968464 20 C 5.548376 7.778867 2.454813 5.389979 6.765617 21 C 6.433610 8.692751 3.724316 4.831485 7.614244 22 C 7.146322 9.399241 4.867690 3.508779 8.213938 23 C 7.079878 9.276806 5.075494 2.592391 8.043680 24 C 6.282641 8.422727 4.238721 3.510132 7.240182 25 C 5.466496 7.634811 2.858026 4.833092 6.560816 26 C 3.970482 4.236545 4.396729 11.259696 4.553498 27 C 4.302744 4.256872 5.161150 11.412797 4.605526 28 C 5.370646 4.787573 6.516200 12.722894 5.422554 29 C 6.071533 5.271233 7.188680 13.818817 6.119117 30 C 5.841239 5.250464 6.664541 13.701313 6.079304 31 C 4.860599 4.753980 5.332191 12.487252 5.347597 32 H 2.100277 2.150284 6.310782 9.501720 1.081547 33 H 3.231305 2.149673 6.098002 12.163902 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837845 8.880967 3.348658 7.721341 8.147728 37 H 6.795198 9.018865 4.065621 5.637397 8.007476 38 H 7.966371 10.206088 5.828414 3.488495 9.005223 39 H 6.557303 8.569893 4.881160 3.491465 7.384953 40 H 5.086941 7.131001 2.510437 5.649563 6.148278 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265160 14.817330 6.928574 43 H 6.645929 5.945740 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055451 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840563 2.961151 9.583724 6.565427 47 H 6.613384 7.834642 3.474054 10.542411 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259304 8.881903 8.854027 8.890794 9.230503 20 C 7.305621 5.296643 5.227192 4.916818 5.465515 21 C 8.280680 6.320725 6.463670 6.130271 6.765419 22 C 9.149052 7.396782 7.524677 7.324619 7.873633 23 C 9.148671 7.595587 7.557666 7.515908 7.905023 24 C 8.275244 6.769640 6.534993 6.570471 6.833009 25 C 7.311244 5.579254 5.285946 5.210501 5.525367 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689080 28 C 4.179708 4.690364 3.804121 4.784724 4.699757 29 C 4.498682 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565265 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519119 4.804054 5.818809 34 H 4.338182 2.656878 1.921419 2.480038 3.058313 35 H 4.872052 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685117 5.841079 4.953382 5.698569 37 H 8.522930 6.465610 6.754540 6.299397 7.053926 38 H 9.981522 8.251845 8.484843 8.258923 8.859733 39 H 8.529385 7.239247 6.882673 7.046282 7.166821 40 H 6.775819 5.112833 4.579425 4.582289 4.737600 41 H 3.843123 3.799800 2.721869 3.875350 3.838896 42 H 5.323027 6.092462 5.430839 6.189788 6.112515 43 H 4.883197 5.049011 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742777 7.899958 7.000927 8.754340 7.067388 33 H 5.678766 7.567945 7.152582 11.175937 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241521 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545657 9.826044 44 H 3.364408 5.084675 4.956137 9.801101 6.064949 45 H 2.554749 3.868031 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521415 5.053214 47 H 2.703749 4.533900 4.422269 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276597 8.065692 6.996284 28 C 10.018282 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113272 9.079627 7.826270 32 H 7.823541 8.251831 7.974932 7.226920 6.743094 33 H 9.005253 9.959595 10.014572 9.120689 8.074664 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315497 6.349730 42 H 11.861386 12.843077 12.665590 11.468477 10.366057 43 H 11.001881 12.151925 12.250623 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726759 6.498285 45 H 5.331492 6.429967 6.739192 6.040898 4.859244 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110755 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003717 7.075302 33 H 3.018907 3.481519 3.849924 3.845896 3.420919 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273256 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516384 40 H 5.844085 6.074355 7.418300 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330381 3.686410 4.788434 5.494094 5.260590 47 H 4.010216 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973355 4.161866 0.000000 34 H 4.429093 4.954909 4.911317 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826835 8.702806 8.494188 5.181380 5.218363 37 H 9.080466 8.285095 9.183359 5.565414 6.814443 38 H 10.967221 8.999709 10.797573 6.948136 8.936906 39 H 9.378622 7.280334 9.397982 4.963877 8.061433 40 H 7.076264 6.399044 7.495904 2.707369 5.603930 41 H 3.371094 5.068175 4.058588 3.174317 4.530463 42 H 3.392060 7.764027 4.608199 6.933762 6.070017 43 H 2.137565 7.881430 3.954698 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261731 7.299515 6.146605 2.623857 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254171 5.385827 42 H 11.086352 12.184562 13.838432 11.504234 9.449557 43 H 9.710698 11.110908 13.067720 11.483653 9.191330 44 H 5.971074 7.013187 8.966916 8.252862 6.073579 45 H 4.767249 5.424369 7.242437 6.626223 4.571457 46 H 5.816236 6.863620 8.427883 6.311737 3.970341 47 H 5.433841 7.013329 8.901906 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018020 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372327830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828418313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000003211 -0.000002076 2 9 -0.000000476 -0.000001547 -0.000000929 3 9 0.000002324 0.000003055 0.000001441 4 8 0.000000649 0.000000921 0.000000335 5 7 -0.000002246 0.000001128 0.000001242 6 7 -0.000002167 0.000000935 0.000001213 7 7 -0.000003033 0.000002482 0.000002392 8 7 0.000000403 -0.000001094 -0.000000704 9 7 -0.000000079 0.000001730 0.000001077 10 6 -0.000002984 0.000002625 0.000002386 11 6 -0.000002228 0.000000901 0.000001132 12 6 -0.000001566 -0.000000370 0.000000250 13 6 0.000000323 -0.000000065 -0.000000134 14 6 0.000000819 -0.000001375 -0.000001002 15 6 0.000002484 -0.000001038 -0.000001299 16 6 0.000000373 -0.000001637 -0.000001214 17 6 -0.000000466 -0.000002873 -0.000001756 18 6 0.000000015 -0.000001480 -0.000001045 19 6 0.000000212 0.000000977 0.000000963 20 6 -0.000000039 -0.000000910 -0.000000524 21 6 -0.000000846 -0.000001323 -0.000000799 22 6 -0.000000923 -0.000000663 -0.000000245 23 6 -0.000000150 0.000000519 0.000000245 24 6 0.000000749 0.000000958 0.000000281 25 6 0.000000660 0.000000271 0.000000008 26 6 0.000000612 0.000000412 0.000000104 27 6 0.000001338 0.000001515 0.000000637 28 6 0.000001628 0.000001905 0.000000908 29 6 0.000001286 0.000001208 0.000000470 30 6 0.000000583 0.000000018 -0.000000134 31 6 0.000000245 -0.000000333 -0.000000290 32 1 -0.000003163 0.000003157 0.000002855 33 1 -0.000002336 0.000000834 0.000001151 34 1 0.000000515 0.000000487 0.000000242 35 1 0.000000394 -0.000001989 -0.000001430 36 1 -0.000000794 -0.000003514 -0.000002107 37 1 -0.000001463 -0.000002243 -0.000001132 38 1 -0.000001424 -0.000001081 -0.000000330 39 1 0.000001381 0.000001812 0.000000897 40 1 0.000001347 0.000000642 0.000000096 41 1 0.000001573 0.000002103 0.000000993 42 1 0.000001558 0.000001546 0.000000645 43 1 0.000000268 -0.000000578 -0.000000456 44 1 -0.000001898 -0.000001046 -0.000000236 45 1 -0.000001798 -0.000000689 0.000000018 46 1 0.000002862 -0.000000337 -0.000000930 47 1 0.000002892 -0.000001912 -0.000001973 48 1 0.000002789 -0.000000834 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001454 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 0.000000055 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= -1.86D-11 DEPred=-1.06D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.01386979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.402132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980041 6.701044 2 9 0 -2.023376 10.794020 2.825016 3 9 0 2.453638 9.489759 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085625 11.151012 5.101070 6 7 0 2.099162 10.864263 5.943951 7 7 0 2.720091 12.465447 4.470018 8 7 0 -0.528352 7.361658 6.474600 9 7 0 3.815255 4.274190 11.918044 10 6 0 3.051919 11.679448 5.526748 11 6 0 1.474343 12.097759 4.227887 12 6 0 -0.145479 10.401974 5.141276 13 6 0 -0.085825 9.166863 4.199561 14 6 0 -1.387689 8.318525 4.368460 15 6 0 -1.373731 7.096053 3.443591 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745688 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089179 6.422548 10.051708 22 6 0 0.858103 5.860037 10.892434 23 6 0 2.036346 5.324087 10.351617 24 6 0 2.254295 5.358972 8.967165 25 6 0 1.297600 5.920729 8.135306 26 6 0 0.057077 9.646512 2.764080 27 6 0 1.197644 9.329749 2.026561 28 6 0 1.341941 9.809637 0.732623 29 6 0 0.382605 10.608167 0.125783 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019776 11.711762 6.008362 33 1 0 0.825609 12.483197 3.454284 34 1 0 0.860968 7.951811 5.348074 35 1 0 -2.244079 8.951517 4.121463 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985667 6.857103 10.482782 38 1 0 0.698387 5.840230 11.965569 39 1 0 3.167624 4.944024 8.553193 40 1 0 1.457854 5.943428 7.062751 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530397 10.966649 -0.887192 43 1 0 -1.543315 11.551545 0.427778 44 1 0 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6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282370 19 C 8.185281 11.505860 12.148090 7.894878 9.063131 20 C 3.980492 7.581793 9.431819 4.690863 5.974312 21 C 4.701271 8.664639 10.770019 6.003680 6.946031 22 C 6.075833 9.885866 11.548663 6.882471 7.847679 23 C 6.760517 10.151415 11.123771 6.684769 7.900960 24 C 6.290484 9.250093 9.833370 5.536761 7.061176 25 C 4.973157 7.935807 8.917155 4.407181 6.050403 26 C 5.253348 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645233 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590263 1.356292 4.072519 3.683151 3.632071 32 H 7.976572 6.891708 6.553096 4.702684 3.121996 33 H 6.739736 3.371352 4.819688 4.225102 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263692 6.242584 3.360546 4.109055 36 H 2.451844 7.209381 10.602739 6.007183 6.785041 37 H 4.427606 8.672804 11.300078 6.506771 7.189626 38 H 6.778053 10.746988 12.588985 7.901552 8.687675 39 H 7.115987 9.694377 9.672147 5.731803 7.401255 40 H 4.910685 7.321585 7.925064 3.572358 5.577246 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016773 43 H 7.363396 2.559503 4.513596 5.765325 5.376934 44 H 4.115146 2.312184 6.119313 3.364116 2.073144 45 H 3.468117 3.841212 6.736667 2.722463 2.044616 46 H 4.222898 4.648065 5.540267 2.598876 5.137940 47 H 3.519459 4.381914 6.627884 3.930627 5.937805 48 H 4.645588 3.478848 4.927517 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373335 0.000000 9 N 9.058908 11.125158 7.617773 0.000000 10 C 1.321489 1.358154 5.688592 9.811686 0.000000 11 C 2.203812 1.321254 5.611520 11.217246 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701946 6.829592 3.157883 10.329803 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975138 7.989156 2.304894 7.760505 7.295629 18 C 5.184272 7.302436 1.376093 6.856753 6.486271 19 C 8.127979 10.255608 6.472093 1.163149 8.968502 20 C 5.548396 7.778888 2.454813 5.389979 6.765643 21 C 6.433609 8.692749 3.724313 4.831485 7.614247 22 C 7.146326 9.399247 4.867687 3.508779 8.213948 23 C 7.079902 9.276838 5.075493 2.592392 8.043716 24 C 6.282684 8.422783 4.238722 3.510132 7.240241 25 C 5.466540 7.634863 2.858028 4.833092 6.560873 26 C 3.970467 4.236540 4.396731 11.259698 4.553487 27 C 4.302721 4.256869 5.161153 11.412799 4.605511 28 C 5.370620 4.787562 6.516203 12.722896 5.422532 29 C 6.071510 5.271215 7.188681 13.818819 6.119093 30 C 5.841221 5.250445 6.664542 13.701315 6.079283 31 C 4.860585 4.753966 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310805 9.501771 1.081547 33 H 3.231305 2.149673 6.098007 12.163922 3.146041 34 H 3.220337 4.959862 1.883495 8.088091 4.327525 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837858 8.880970 3.348658 7.721339 8.147740 37 H 6.795181 9.018841 4.065616 5.637398 8.007458 38 H 7.966364 10.206079 5.828411 3.488496 9.005220 39 H 6.557361 8.569971 4.881162 3.491465 7.385032 40 H 5.087003 7.131075 2.510441 5.649563 6.148355 41 H 4.084746 4.315103 4.907276 10.598840 4.391759 42 H 7.009709 5.978366 8.265161 14.817333 6.928548 43 H 6.645913 5.945718 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840574 2.961147 9.583716 6.565433 47 H 6.613384 7.834646 3.474052 10.542406 7.680089 48 H 6.031483 6.810634 4.159025 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158652 4.731505 4.782189 3.914761 4.692841 18 C 6.609503 4.329693 4.227928 3.662465 4.346791 19 C 10.259327 8.881904 8.854028 8.890793 9.230498 20 C 7.305632 5.296641 5.227192 4.916817 5.465513 21 C 8.280671 6.320708 6.463660 6.130267 6.765419 22 C 9.149049 7.396769 7.524669 7.324615 7.873632 23 C 9.148691 7.595588 7.557667 7.515906 7.905018 24 C 8.275285 6.769654 6.535002 6.570472 6.833001 25 C 7.311283 5.579270 5.285957 5.210502 5.525358 26 C 3.187474 2.502561 1.520227 2.534745 3.002297 27 C 3.547433 3.557400 2.528983 3.631943 3.689084 28 C 4.179702 4.690362 3.804121 4.784726 4.699762 29 C 4.498670 5.047430 4.346545 5.135826 5.140770 30 C 4.214207 4.366170 3.844328 4.425914 4.669257 31 C 3.565253 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519122 4.804051 5.818809 34 H 4.338195 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077952 5.685111 5.841078 4.953383 5.698572 37 H 8.522900 6.465579 6.754522 6.299390 7.053928 38 H 9.981507 8.251824 8.484831 8.258918 8.859733 39 H 8.529443 7.239272 6.882689 7.046285 7.166810 40 H 6.775877 5.112864 4.579447 4.582293 4.737587 41 H 3.843127 3.799797 2.721869 3.875352 3.838900 42 H 5.323014 6.092462 5.430840 6.189789 6.112520 43 H 4.883179 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815835 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707901 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879109 11.761414 8.698706 29 C 6.577019 8.976596 8.525818 12.817243 9.498398 30 C 5.864121 8.199843 7.933999 12.646731 9.046243 31 C 4.513043 6.827967 6.574226 11.410095 7.713689 32 H 6.742790 7.899975 7.000951 8.754389 7.067421 33 H 5.678762 7.567935 7.152581 11.175955 7.999195 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637899 13.545659 9.826043 44 H 3.364399 5.084661 4.956127 9.801098 6.064941 45 H 2.554751 3.868028 3.482112 8.045064 4.412427 46 H 2.756352 4.800023 4.171412 8.521407 5.053209 47 H 2.703750 4.533905 4.422270 9.434094 5.598107 48 H 3.435150 5.727512 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002731 8.953858 7.854237 6.653602 27 C 8.631959 9.526693 9.276599 8.065703 6.996297 28 C 10.018274 10.911241 10.636136 9.404706 8.362134 29 C 10.782670 11.776740 11.628587 10.451187 9.325328 30 C 10.267708 11.364892 11.380585 10.295885 9.077249 31 C 8.911579 10.035199 10.113273 9.079636 7.826279 32 H 7.823551 8.251849 7.974977 7.226990 6.743159 33 H 9.005238 9.959587 10.014587 9.120723 8.074697 34 H 5.036428 5.925829 5.772512 4.664976 3.476292 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315509 6.349744 42 H 11.861377 12.843070 12.665591 11.468488 10.366068 43 H 11.001871 12.151917 12.250624 11.211197 9.959060 44 H 7.010614 8.165474 8.485956 7.726769 6.498295 45 H 5.331472 6.429950 6.739188 6.040908 4.859257 46 H 6.417607 7.396497 7.258842 6.092108 4.864792 47 H 6.812397 7.961407 8.093381 7.110743 5.799120 48 H 7.819727 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430760 6.214684 7.003689 7.075279 33 H 3.018909 3.481529 3.849930 3.845894 3.420908 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197049 37 H 8.273238 9.076811 10.449919 11.100003 10.460129 38 H 9.978299 10.545609 11.931028 12.767673 12.311516 39 H 8.081010 8.106314 9.389815 10.529012 10.516401 40 H 5.844106 6.074379 7.418323 8.428373 8.269214 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951900 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665500 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429093 4.954925 4.911329 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826834 8.702824 8.494176 5.181379 5.218364 37 H 9.080448 8.285084 9.183324 5.565400 6.814437 38 H 10.967208 8.999713 10.797554 6.948126 8.936902 39 H 9.378638 7.280427 9.398034 4.963893 8.061437 40 H 7.076282 6.399129 7.495955 2.707396 5.603934 41 H 3.371094 5.068160 4.058602 3.174319 4.530464 42 H 3.392060 7.763995 4.608197 6.933763 6.070017 43 H 2.137565 7.881407 3.954683 6.553470 4.571053 44 H 2.792006 5.162235 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797305 2.549806 3.052574 46 H 4.261735 7.299522 6.146612 2.623853 3.063630 47 H 4.435729 8.523282 6.748378 3.873243 2.518946 48 H 3.082652 7.767274 5.619038 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325114 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737203 9.999338 7.254192 5.385853 42 H 11.086352 12.184544 13.838419 11.504253 9.449577 43 H 9.710696 11.110890 13.067707 11.483669 9.191347 44 H 5.971060 7.013150 8.966889 8.252882 6.073603 45 H 4.767246 5.424335 7.242413 6.626243 4.571485 46 H 5.816237 6.863622 8.427883 6.311723 3.970324 47 H 5.433847 7.013341 8.901914 7.516214 5.117613 48 H 6.732685 8.112856 9.909471 8.021015 5.636708 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018020 4.917780 4.842367 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371905768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827995937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003233 -0.000002069 2 9 -0.000000460 -0.000001490 -0.000000859 3 9 0.000002323 0.000003049 0.000001470 4 8 0.000000709 0.000000759 0.000000449 5 7 -0.000001928 0.000000332 0.000000793 6 7 -0.000002609 0.000002018 0.000001880 7 7 -0.000002777 0.000002183 0.000002122 8 7 0.000000454 -0.000000873 -0.000000800 9 7 0.000000018 0.000001653 0.000001161 10 6 -0.000002680 0.000002144 0.000002154 11 6 -0.000002733 0.000001664 0.000001749 12 6 -0.000001371 -0.000000316 -0.000000001 13 6 -0.000000004 -0.000000145 -0.000000082 14 6 0.000000832 -0.000001197 -0.000001122 15 6 0.000002412 -0.000001125 -0.000001331 16 6 0.000000410 -0.000001808 -0.000001244 17 6 -0.000000389 -0.000002752 -0.000001752 18 6 -0.000000079 -0.000001688 -0.000001044 19 6 -0.000000208 0.000001259 0.000000610 20 6 -0.000000056 -0.000000869 -0.000000636 21 6 -0.000000813 -0.000001421 -0.000000628 22 6 -0.000000773 -0.000000743 -0.000000275 23 6 0.000000040 0.000000403 0.000000327 24 6 0.000000751 0.000000929 0.000000569 25 6 0.000000793 0.000000292 0.000000007 26 6 0.000000570 0.000000255 0.000000058 27 6 0.000001260 0.000001501 0.000000732 28 6 0.000001648 0.000001929 0.000000825 29 6 0.000001283 0.000001187 0.000000493 30 6 0.000000557 0.000000036 -0.000000109 31 6 0.000000240 -0.000000431 -0.000000339 32 1 -0.000003123 0.000003141 0.000002863 33 1 -0.000002326 0.000000909 0.000001143 34 1 0.000000635 0.000000498 0.000000120 35 1 0.000000422 -0.000002007 -0.000001413 36 1 -0.000000820 -0.000003458 -0.000002121 37 1 -0.000001478 -0.000002277 -0.000001135 38 1 -0.000001447 -0.000001095 -0.000000399 39 1 0.000001342 0.000001869 0.000000890 40 1 0.000001352 0.000000651 0.000000111 41 1 0.000001598 0.000002089 0.000001011 42 1 0.000001566 0.000001550 0.000000642 43 1 0.000000272 -0.000000574 -0.000000439 44 1 -0.000001899 -0.000001021 -0.000000198 45 1 -0.000001796 -0.000000716 -0.000000079 46 1 0.000002891 -0.000000347 -0.000000925 47 1 0.000002909 -0.000001899 -0.000001966 48 1 0.000002788 -0.000000816 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003458 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000056 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= 8.19D-12 DEPred=-1.40D-11 R=-5.84D-01 Trust test=-5.84D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.51860762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.462554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101076 6 7 0 2.099154 10.864258 5.943971 7 7 0 2.720116 12.465420 4.470028 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815263 4.274205 11.918043 10 6 0 3.051926 11.679426 5.526767 11 6 0 1.474364 12.097747 4.227891 12 6 0 -0.145480 10.401978 5.141273 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017584 4.745701 11.214966 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089190 6.422525 10.051705 22 6 0 0.858094 5.860017 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297616 5.920762 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711734 6.008389 33 1 0 0.825641 12.483187 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102572 8.976082 37 1 0 -0.985690 6.857055 10.482778 38 1 0 0.698368 5.840189 11.965563 39 1 0 3.167653 4.944083 8.553197 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969169 8.714696 2.472974 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551547 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794020 0.000000 5 N 5.410556 3.869600 5.494343 2.822011 0.000000 6 N 5.903543 5.169920 6.066653 3.049078 1.349048 7 N 7.600613 5.291535 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620655 13.038709 8.928112 10.060435 10 C 7.186168 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987723 5.025054 3.737044 1.345318 12 C 4.052626 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063115 20 C 3.980493 7.581794 9.431817 4.690863 5.974303 21 C 4.701271 8.664649 10.770026 6.003689 6.946041 22 C 6.075833 9.885874 11.548668 6.882478 7.847684 23 C 6.760518 10.151416 11.123768 6.684768 7.900946 24 C 6.290486 9.250086 9.833357 5.536750 7.061144 25 C 4.973159 7.935799 8.917142 4.407169 6.050370 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576944 29 C 7.845739 3.620655 2.355084 4.944345 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976564 6.891718 6.553125 4.702676 3.121997 33 H 6.739753 3.371370 4.819677 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785040 37 H 4.427606 8.672823 11.300093 6.506787 7.189653 38 H 6.778053 10.747000 12.588996 7.901563 8.687690 39 H 7.115990 9.694364 9.672126 5.731785 7.401208 40 H 4.910689 7.321570 7.925040 3.572331 5.577195 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376944 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519451 4.381917 6.627879 3.930628 5.937805 48 H 4.645583 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058883 11.125119 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811646 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975125 7.989151 2.304894 7.760506 7.295616 18 C 5.184256 7.302423 1.376093 6.856753 6.486252 19 C 8.127954 10.255571 6.472094 1.163149 8.968463 20 C 5.548376 7.778867 2.454813 5.389979 6.765617 21 C 6.433609 8.692750 3.724316 4.831485 7.614243 22 C 7.146321 9.399241 4.867690 3.508779 8.213937 23 C 7.079878 9.276806 5.075494 2.592391 8.043680 24 C 6.282641 8.422727 4.238721 3.510132 7.240182 25 C 5.466496 7.634811 2.858026 4.833092 6.560816 26 C 3.970483 4.236545 4.396729 11.259696 4.553498 27 C 4.302744 4.256872 5.161150 11.412797 4.605526 28 C 5.370646 4.787573 6.516200 12.722893 5.422554 29 C 6.071533 5.271233 7.188680 13.818817 6.119117 30 C 5.841239 5.250464 6.664541 13.701314 6.079304 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310782 9.501720 1.081547 33 H 3.231305 2.149673 6.098003 12.163902 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327508 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837844 8.880966 3.348658 7.721341 8.147727 37 H 6.795197 9.018864 4.065621 5.637397 8.007475 38 H 7.966370 10.206087 5.828414 3.488495 9.005222 39 H 6.557303 8.569894 4.881160 3.491465 7.384953 40 H 5.086941 7.131001 2.510437 5.649563 6.148278 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265160 14.817330 6.928575 43 H 6.645930 5.945741 7.426261 14.618493 6.865299 44 H 3.260385 3.971236 4.055451 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840563 2.961151 9.583724 6.565426 47 H 6.613384 7.834642 3.474054 10.542411 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259304 8.881903 8.854027 8.890794 9.230503 20 C 7.305621 5.296643 5.227192 4.916818 5.465515 21 C 8.280680 6.320725 6.463670 6.130271 6.765419 22 C 9.149051 7.396782 7.524676 7.324619 7.873633 23 C 9.148671 7.595587 7.557666 7.515908 7.905023 24 C 8.275244 6.769640 6.534993 6.570471 6.833009 25 C 7.311244 5.579254 5.285946 5.210501 5.525367 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689080 28 C 4.179709 4.690364 3.804121 4.784724 4.699757 29 C 4.498683 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519120 4.804055 5.818810 34 H 4.338182 2.656878 1.921419 2.480038 3.058313 35 H 4.872052 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522929 6.465610 6.754540 6.299397 7.053926 38 H 9.981522 8.251845 8.484843 8.258923 8.859733 39 H 8.529385 7.239247 6.882674 7.046282 7.166821 40 H 6.775819 5.112833 4.579426 4.582289 4.737600 41 H 3.843124 3.799799 2.721869 3.875350 3.838896 42 H 5.323028 6.092462 5.430839 6.189788 6.112515 43 H 4.883197 5.049011 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977929 4.208722 2.770425 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742777 7.899957 7.000926 8.754339 7.067388 33 H 5.678767 7.567944 7.152582 11.175937 7.999189 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084675 4.956137 9.801101 6.064949 45 H 2.554749 3.868031 3.482115 8.045067 4.412431 46 H 2.756353 4.800023 4.171415 8.521415 5.053214 47 H 2.703749 4.533900 4.422269 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526699 9.276597 8.065692 6.996284 28 C 10.018282 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823539 8.251830 7.974931 7.226920 6.743094 33 H 9.005252 9.959594 10.014572 9.120689 8.074665 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151429 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180956 8.959404 8.577510 7.315497 6.349730 42 H 11.861385 12.843077 12.665590 11.468477 10.366057 43 H 11.001880 12.151925 12.250623 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726760 6.498286 45 H 5.331492 6.429967 6.739192 6.040898 4.859244 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961404 8.093385 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003718 7.075302 33 H 3.018908 3.481520 3.849924 3.845897 3.420920 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931039 12.767685 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516385 40 H 5.844085 6.074355 7.418301 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330381 3.686410 4.788434 5.494094 5.260590 47 H 4.010216 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973356 4.161866 0.000000 34 H 4.429093 4.954908 4.911317 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826835 8.702805 8.494187 5.181379 5.218363 37 H 9.080466 8.285094 9.183358 5.565414 6.814443 38 H 10.967221 8.999708 10.797572 6.948136 8.936906 39 H 9.378622 7.280335 9.397982 4.963877 8.061433 40 H 7.076264 6.399044 7.495905 2.707369 5.603930 41 H 3.371094 5.068174 4.058588 3.174317 4.530463 42 H 3.392060 7.764027 4.608200 6.933762 6.070017 43 H 2.137565 7.881431 3.954699 6.553470 4.571054 44 H 2.792002 5.162236 2.694246 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052566 46 H 4.261730 7.299515 6.146606 2.623857 3.063630 47 H 4.435728 8.523276 6.748382 3.873245 2.518947 48 H 3.082649 7.767278 5.619040 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737217 9.999349 7.254171 5.385827 42 H 11.086352 12.184561 13.838432 11.504235 9.449557 43 H 9.710698 11.110908 13.067720 11.483653 9.191330 44 H 5.971074 7.013187 8.966916 8.252862 6.073580 45 H 4.767249 5.424368 7.242437 6.626223 4.571458 46 H 5.816237 6.863621 8.427883 6.311737 3.970341 47 H 5.433841 7.013329 8.901907 7.516230 5.117634 48 H 6.732682 8.112856 9.909473 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018020 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372236221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828326722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000003216 -0.000002080 2 9 -0.000000470 -0.000001555 -0.000000927 3 9 0.000002322 0.000003055 0.000001441 4 8 0.000000667 0.000000925 0.000000328 5 7 -0.000002401 0.000001220 0.000001175 6 7 -0.000002024 0.000000818 0.000001290 7 7 -0.000003155 0.000002419 0.000002431 8 7 0.000000435 -0.000001100 -0.000000741 9 7 -0.000000028 0.000001702 0.000001122 10 6 -0.000002980 0.000002734 0.000002333 11 6 -0.000002022 0.000000942 0.000001085 12 6 -0.000001633 -0.000000437 0.000000249 13 6 0.000000336 -0.000000069 -0.000000133 14 6 0.000000819 -0.000001382 -0.000000979 15 6 0.000002487 -0.000001033 -0.000001295 16 6 0.000000312 -0.000001604 -0.000001241 17 6 -0.000000492 -0.000002869 -0.000001770 18 6 -0.000000009 -0.000001483 -0.000000980 19 6 -0.000000031 0.000001116 0.000000748 20 6 -0.000000031 -0.000000911 -0.000000524 21 6 -0.000000835 -0.000001330 -0.000000749 22 6 -0.000000790 -0.000000724 -0.000000296 23 6 -0.000000059 0.000000467 0.000000331 24 6 0.000000738 0.000000946 0.000000430 25 6 0.000000709 0.000000242 0.000000014 26 6 0.000000603 0.000000432 0.000000102 27 6 0.000001356 0.000001515 0.000000621 28 6 0.000001622 0.000001909 0.000000910 29 6 0.000001285 0.000001206 0.000000471 30 6 0.000000592 0.000000013 -0.000000133 31 6 0.000000234 -0.000000315 -0.000000291 32 1 -0.000003195 0.000003148 0.000002850 33 1 -0.000002337 0.000000811 0.000001174 34 1 0.000000510 0.000000479 0.000000263 35 1 0.000000394 -0.000001987 -0.000001430 36 1 -0.000000789 -0.000003517 -0.000002106 37 1 -0.000001473 -0.000002233 -0.000001139 38 1 -0.000001441 -0.000001068 -0.000000361 39 1 0.000001350 0.000001827 0.000000885 40 1 0.000001339 0.000000647 0.000000076 41 1 0.000001574 0.000002103 0.000000994 42 1 0.000001557 0.000001545 0.000000648 43 1 0.000000270 -0.000000580 -0.000000455 44 1 -0.000001903 -0.000001034 -0.000000242 45 1 -0.000001795 -0.000000693 0.000000046 46 1 0.000002861 -0.000000337 -0.000000931 47 1 0.000002893 -0.000001910 -0.000001973 48 1 0.000002789 -0.000000835 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000059 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.59D-11 DEPred=-1.46D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.67951285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01089 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 -0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 -0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D24 0.00736 0.00000 0.00000 0.00001 0.00001 0.00737 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.756829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980043 6.701044 2 9 0 -2.023376 10.794019 2.825016 3 9 0 2.453640 9.489761 0.045730 4 8 0 1.048731 8.394752 4.496554 5 7 0 1.085624 11.151013 5.101069 6 7 0 2.099163 10.864264 5.943948 7 7 0 2.720087 12.465451 4.470016 8 7 0 -0.528352 7.361657 6.474600 9 7 0 3.815253 4.274187 11.918043 10 6 0 3.051918 11.679452 5.526744 11 6 0 1.474339 12.097761 4.227886 12 6 0 -0.145479 10.401974 5.141276 13 6 0 -0.085825 9.166863 4.199562 14 6 0 -1.387689 8.318524 4.368460 15 6 0 -1.373730 7.096052 3.443591 16 6 0 -1.518339 7.871261 5.796139 17 6 0 -2.201460 7.295592 8.058546 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017576 4.745685 11.214966 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089177 6.422550 10.051709 22 6 0 0.858105 5.860039 10.892434 23 6 0 2.036344 5.324085 10.351617 24 6 0 2.254293 5.358967 8.967165 25 6 0 1.297598 5.920725 8.135306 26 6 0 0.057077 9.646511 2.764081 27 6 0 1.197646 9.329749 2.026562 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608168 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143536 32 1 0 4.019776 11.711767 6.008357 33 1 0 0.825604 12.483199 3.454284 34 1 0 0.860968 7.951810 5.348074 35 1 0 -2.244078 8.951517 4.121463 36 1 0 -2.739452 7.102577 8.976085 37 1 0 -0.985664 6.857108 10.482783 38 1 0 0.698390 5.840234 11.965570 39 1 0 3.167620 4.944015 8.553192 40 1 0 1.457851 5.943422 7.062750 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530399 10.966650 -0.887191 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972230 11.058483 4.867403 45 1 0 -0.283418 10.075671 6.173365 46 1 0 -0.493020 6.482790 3.647105 47 1 0 -2.268682 6.487749 3.597696 48 1 0 -1.344293 7.409088 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794022 0.000000 5 N 5.410551 3.869593 5.494331 2.822016 0.000000 6 N 5.903550 5.169913 6.066621 3.049073 1.349048 7 N 7.600608 5.291517 5.338542 4.400537 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341742 9 N 9.345730 12.620656 13.038712 8.928113 10.060455 10 C 7.186173 5.817382 5.932470 3.982876 2.080086 11 C 6.561664 3.987706 5.025049 3.737058 1.345318 12 C 4.052617 3.007533 5.792420 2.422961 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474239 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744860 3.805212 5.650138 2.943411 5.023780 16 C 1.736077 4.198231 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523106 4.945673 5.866503 18 C 2.542094 6.307695 8.759634 4.032415 5.282372 19 C 8.185281 11.505860 12.148091 7.894878 9.063134 20 C 3.980492 7.581793 9.431820 4.690864 5.974314 21 C 4.701271 8.664638 10.770019 6.003679 6.946031 22 C 6.075833 9.885865 11.548662 6.882470 7.847680 23 C 6.760517 10.151415 11.123771 6.684769 7.900963 24 C 6.290484 9.250094 9.833372 5.536762 7.061181 25 C 4.973156 7.935808 8.917157 4.407183 6.050408 26 C 5.253348 2.376715 3.627328 2.356214 2.963604 27 C 6.423284 3.627202 2.350919 2.645233 3.575213 28 C 7.601750 4.083195 1.345368 4.031754 4.576931 29 C 7.845738 3.620655 2.355084 4.944346 5.053947 30 C 6.922776 2.347202 3.613452 4.795263 4.638884 31 C 5.590262 1.356292 4.072519 3.683151 3.632070 32 H 7.976573 6.891705 6.553091 4.702685 3.121996 33 H 6.739733 3.371349 4.819690 4.225105 2.134065 34 H 4.087419 4.771102 5.746020 0.978028 3.216579 35 H 2.857146 2.263692 6.242584 3.360547 4.109055 36 H 2.451844 7.209380 10.602739 6.007182 6.785041 37 H 4.427606 8.672802 11.300076 6.506769 7.189624 38 H 6.778054 10.746986 12.588984 7.901550 8.687674 39 H 7.115987 9.694379 9.672150 5.731805 7.401262 40 H 4.910685 7.321586 7.925067 3.572361 5.577253 41 H 6.562664 4.515304 2.593638 2.245984 3.690951 42 H 8.884601 4.509107 2.598153 5.988993 6.016770 43 H 7.363395 2.559503 4.513596 5.765325 5.376932 44 H 4.115143 2.312184 6.119314 3.364116 2.073144 45 H 3.468116 3.841213 6.736667 2.722463 2.044616 46 H 4.222899 4.648065 5.540268 2.598876 5.137941 47 H 3.519460 4.381914 6.627885 3.930627 5.937805 48 H 4.645589 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410633 6.373338 0.000000 9 N 9.058913 11.125166 7.617772 0.000000 10 C 1.321489 1.358154 5.688596 9.811694 0.000000 11 C 2.203812 1.321254 5.611522 11.217251 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270814 4.339006 2.937754 9.936380 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687492 15 C 5.701947 6.829593 3.157883 10.329802 6.703241 16 C 4.697472 6.389792 1.303871 8.880533 5.955010 17 C 5.975140 7.989156 2.304894 7.760505 7.295631 18 C 5.184275 7.302438 1.376093 6.856753 6.486274 19 C 8.127984 10.255615 6.472093 1.163149 8.968510 20 C 5.548400 7.778892 2.454813 5.389978 6.765648 21 C 6.433611 8.692751 3.724312 4.831485 7.614250 22 C 7.146328 9.399250 4.867687 3.508779 8.213952 23 C 7.079907 9.276845 5.075493 2.592391 8.043723 24 C 6.282691 8.422793 4.238722 3.510132 7.240251 25 C 5.466547 7.634872 2.858028 4.833092 6.560882 26 C 3.970465 4.236538 4.396731 11.259698 4.553485 27 C 4.302718 4.256868 5.161153 11.412799 4.605508 28 C 5.370616 4.787560 6.516203 12.722896 5.422528 29 C 6.071506 5.271211 7.188682 13.818819 6.119089 30 C 5.841218 5.250441 6.664542 13.701315 6.079279 31 C 4.860583 4.753963 5.332191 12.487254 5.347579 32 H 2.100277 2.150284 6.310809 9.501780 1.081547 33 H 3.231305 2.149673 6.098008 12.163926 3.146041 34 H 3.220339 4.959865 1.883495 8.088091 4.327528 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837860 8.880971 3.348658 7.721338 8.147742 37 H 6.795180 9.018839 4.065616 5.637398 8.007458 38 H 7.966365 10.206081 5.828410 3.488495 9.005222 39 H 6.557370 8.569983 4.881162 3.491464 7.385044 40 H 5.087012 7.131086 2.510441 5.649563 6.148366 41 H 4.084743 4.315104 4.907276 10.598840 4.391757 42 H 7.009705 5.978362 8.265162 14.817333 6.928543 43 H 6.645910 5.945713 7.426262 14.618494 6.865273 44 H 3.260387 3.971232 4.055445 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840575 2.961146 9.583714 6.565434 47 H 6.613384 7.834646 3.474052 10.542404 7.680090 48 H 6.031483 6.810634 4.159025 11.274085 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914058 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158651 4.731504 4.782188 3.914761 4.692841 18 C 6.609504 4.329693 4.227928 3.662465 4.346790 19 C 10.259332 8.881905 8.854028 8.890792 9.230496 20 C 7.305635 5.296641 5.227192 4.916817 5.465512 21 C 8.280671 6.320706 6.463659 6.130267 6.765419 22 C 9.149051 7.396767 7.524668 7.324615 7.873631 23 C 9.148695 7.595588 7.557667 7.515906 7.905017 24 C 8.275291 6.769657 6.535003 6.570472 6.832999 25 C 7.311289 5.579272 5.285958 5.210503 5.525357 26 C 3.187473 2.502561 1.520227 2.534745 3.002297 27 C 3.547433 3.557400 2.528983 3.631944 3.689085 28 C 4.179701 4.690362 3.804121 4.784726 4.699762 29 C 4.498668 5.047430 4.346545 5.135826 5.140770 30 C 4.214205 4.366170 3.844328 4.425914 4.669258 31 C 3.565251 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591209 7.548030 33 H 1.080685 2.849639 3.519123 4.804050 5.818809 34 H 4.338197 2.656878 1.921419 2.480037 3.058309 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685109 5.841077 4.953383 5.698572 37 H 8.522898 6.465576 6.754520 6.299389 7.053928 38 H 9.981507 8.251822 8.484829 8.258918 8.859733 39 H 8.529452 7.239275 6.882691 7.046285 7.166808 40 H 6.775885 5.112867 4.579449 4.582293 4.737585 41 H 3.843129 3.799797 2.721869 3.875353 3.838900 42 H 5.323012 6.092461 5.430840 6.189789 6.112521 43 H 4.883176 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815835 4.229575 45 H 3.311110 1.091196 2.181943 2.750393 4.185520 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707901 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879109 11.761414 8.698706 29 C 6.577019 8.976595 8.525818 12.817243 9.498398 30 C 5.864121 8.199842 7.933999 12.646731 9.046243 31 C 4.513043 6.827967 6.574226 11.410095 7.713689 32 H 6.742792 7.899978 7.000955 8.754398 7.067427 33 H 5.678761 7.567933 7.152581 11.175959 7.999197 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048180 9.605933 13.832883 10.571234 43 H 6.508795 8.762129 8.637899 13.545659 9.826043 44 H 3.364397 5.084658 4.956125 9.801098 6.064940 45 H 2.554751 3.868027 3.482111 8.045064 4.412427 46 H 2.756352 4.800023 4.171412 8.521405 5.053209 47 H 2.703751 4.533906 4.422270 9.434093 5.598106 48 H 3.435150 5.727513 5.398276 10.192247 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953858 7.854238 6.653603 27 C 8.631958 9.526692 9.276600 8.065705 6.996298 28 C 10.018274 10.911241 10.636136 9.404708 8.362135 29 C 10.782669 11.776739 11.628587 10.451189 9.325330 30 C 10.267707 11.364891 11.380585 10.295886 9.077250 31 C 8.911578 10.035198 10.113273 9.079637 7.826280 32 H 7.823555 8.251855 7.974986 7.227002 6.743170 33 H 9.005237 9.959587 10.014590 9.120729 8.074702 34 H 5.036427 5.925829 5.772512 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577513 7.315511 6.349746 42 H 11.861376 12.843070 12.665592 11.468490 10.366070 43 H 11.001870 12.151917 12.250624 11.211199 9.959061 44 H 7.010612 8.165472 8.485955 7.726770 6.498297 45 H 5.331470 6.429949 6.739188 6.040910 4.859259 46 H 6.417607 7.396496 7.258841 6.092106 4.864790 47 H 6.812398 7.961407 8.093380 7.110741 5.799118 48 H 7.819727 8.912241 8.891404 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522100 5.430757 6.214680 7.003684 7.075274 33 H 3.018909 3.481530 3.849931 3.845894 3.420906 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273236 9.076809 10.449917 11.100001 10.460127 38 H 9.978298 10.545608 11.931026 12.767671 12.311515 39 H 8.081012 8.106316 9.389817 10.529014 10.516403 40 H 5.844108 6.074382 7.418326 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466086 5.684561 6.107403 5.411577 46 H 3.330386 3.686419 4.788444 5.494102 5.260596 47 H 4.010218 4.749827 5.681566 6.005111 5.436764 48 H 2.665500 3.207394 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384299 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429093 4.954928 4.911331 0.000000 35 H 2.820578 7.100368 4.726612 3.485011 0.000000 36 H 7.826833 8.702827 8.494174 5.181379 5.218365 37 H 9.080446 8.285085 9.183321 5.565398 6.814436 38 H 10.967207 8.999716 10.797553 6.948124 8.936901 39 H 9.378640 7.280441 9.398042 4.963895 8.061437 40 H 7.076284 6.399142 7.495962 2.707399 5.603935 41 H 3.371094 5.068158 4.058605 3.174319 4.530464 42 H 3.392060 7.763989 4.608196 6.933763 6.070016 43 H 2.137565 7.881402 3.954679 6.553470 4.571053 44 H 2.792006 5.162235 2.694240 3.639104 2.571640 45 H 4.094199 4.606681 3.797304 2.549806 3.052575 46 H 4.261735 7.299523 6.146613 2.623852 3.063630 47 H 4.435729 8.523283 6.748377 3.873242 2.518946 48 H 3.082652 7.767273 5.619038 3.724041 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737201 9.999337 7.254194 5.385857 42 H 11.086352 12.184542 13.838418 11.504256 9.449580 43 H 9.710695 11.110887 13.067706 11.483671 9.191349 44 H 5.971057 7.013146 8.966886 8.252885 6.073606 45 H 4.767245 5.424332 7.242410 6.626245 4.571488 46 H 5.816238 6.863622 8.427882 6.311720 3.970321 47 H 5.433848 7.013342 8.901915 7.516211 5.117610 48 H 6.732686 8.112857 9.909471 8.021013 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503279 0.000000 45 H 4.540844 7.162932 6.064430 1.773673 0.000000 46 H 3.524547 6.458500 6.095855 4.759804 4.397126 47 H 4.917700 6.928897 6.018020 4.917779 4.842368 48 H 3.562239 5.191771 4.590872 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371833180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827923312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2198 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000003233 -0.000002064 2 9 -0.000000468 -0.000001483 -0.000000857 3 9 0.000002321 0.000003049 0.000001473 4 8 0.000000711 0.000000754 0.000000456 5 7 -0.000001924 0.000000259 0.000000783 6 7 -0.000002638 0.000002101 0.000001904 7 7 -0.000002719 0.000002167 0.000002117 8 7 0.000000465 -0.000000862 -0.000000810 9 7 0.000000008 0.000001658 0.000001153 10 6 -0.000002673 0.000002109 0.000002140 11 6 -0.000002784 0.000001697 0.000001795 12 6 -0.000001339 -0.000000303 -0.000000016 13 6 -0.000000027 -0.000000140 -0.000000070 14 6 0.000000834 -0.000001186 -0.000001130 15 6 0.000002405 -0.000001133 -0.000001334 16 6 0.000000415 -0.000001828 -0.000001226 17 6 -0.000000386 -0.000002747 -0.000001758 18 6 -0.000000088 -0.000001694 -0.000001052 19 6 -0.000000140 0.000001221 0.000000670 20 6 -0.000000062 -0.000000861 -0.000000653 21 6 -0.000000833 -0.000001419 -0.000000613 22 6 -0.000000818 -0.000000720 -0.000000259 23 6 0.000000048 0.000000399 0.000000328 24 6 0.000000752 0.000000932 0.000000523 25 6 0.000000801 0.000000298 -0.000000020 26 6 0.000000574 0.000000235 0.000000059 27 6 0.000001254 0.000001498 0.000000741 28 6 0.000001650 0.000001934 0.000000814 29 6 0.000001284 0.000001182 0.000000497 30 6 0.000000557 0.000000039 -0.000000114 31 6 0.000000242 -0.000000436 -0.000000341 32 1 -0.000003117 0.000003139 0.000002867 33 1 -0.000002342 0.000000926 0.000001123 34 1 0.000000635 0.000000504 0.000000103 35 1 0.000000426 -0.000002010 -0.000001413 36 1 -0.000000821 -0.000003453 -0.000002122 37 1 -0.000001474 -0.000002281 -0.000001139 38 1 -0.000001450 -0.000001096 -0.000000389 39 1 0.000001352 0.000001867 0.000000885 40 1 0.000001350 0.000000652 0.000000121 41 1 0.000001599 0.000002087 0.000001014 42 1 0.000001566 0.000001550 0.000000642 43 1 0.000000271 -0.000000573 -0.000000437 44 1 -0.000001896 -0.000001021 -0.000000191 45 1 -0.000001791 -0.000000717 -0.000000096 46 1 0.000002894 -0.000000347 -0.000000924 47 1 0.000002910 -0.000001899 -0.000001966 48 1 0.000002787 -0.000000815 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003453 RMS 0.000001455 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 0.000000061 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= -2.27D-11 DEPred=-1.76D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.51218037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.896559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085629 11.151008 5.101076 6 7 0 2.099154 10.864259 5.943972 7 7 0 2.720116 12.465419 4.470028 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815263 4.274205 11.918043 10 6 0 3.051926 11.679426 5.526767 11 6 0 1.474364 12.097747 4.227891 12 6 0 -0.145480 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199559 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745701 11.214965 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858094 5.860017 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254313 5.359009 8.967168 25 6 0 1.297616 5.920763 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711733 6.008389 33 1 0 0.825641 12.483187 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976082 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698367 5.840188 11.965563 39 1 0 3.167653 4.944084 8.553197 40 1 0 1.457880 5.943481 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543317 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625047 4.241269 4.794020 0.000000 5 N 5.410556 3.869600 5.494344 2.822011 0.000000 6 N 5.903542 5.169920 6.066654 3.049078 1.349048 7 N 7.600613 5.291535 5.338551 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620655 13.038708 8.928112 10.060435 10 C 7.186168 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987723 5.025054 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474241 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297667 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063115 20 C 3.980493 7.581795 9.431817 4.690863 5.974302 21 C 4.701271 8.664650 10.770026 6.003689 6.946041 22 C 6.075834 9.885874 11.548668 6.882478 7.847684 23 C 6.760518 10.151416 11.123767 6.684768 7.900946 24 C 6.290486 9.250086 9.833357 5.536750 7.061143 25 C 4.973159 7.935799 8.917141 4.407168 6.050369 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423283 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576945 29 C 7.845739 3.620655 2.355084 4.944345 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638898 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976563 6.891718 6.553126 4.702675 3.121997 33 H 6.739753 3.371370 4.819677 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785040 37 H 4.427606 8.672823 11.300093 6.506788 7.189654 38 H 6.778053 10.747001 12.588996 7.901563 8.687690 39 H 7.115990 9.694364 9.672125 5.731784 7.401207 40 H 4.910689 7.321569 7.925040 3.572331 5.577194 41 H 6.562662 4.515304 2.593638 2.245983 3.690959 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376945 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519451 4.381917 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058883 11.125119 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811646 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954998 17 C 5.975125 7.989151 2.304894 7.760506 7.295615 18 C 5.184256 7.302423 1.376093 6.856753 6.486252 19 C 8.127954 10.255571 6.472094 1.163149 8.968463 20 C 5.548376 7.778866 2.454813 5.389979 6.765616 21 C 6.433609 8.692750 3.724316 4.831485 7.614243 22 C 7.146321 9.399241 4.867690 3.508778 8.213937 23 C 7.079878 9.276805 5.075494 2.592391 8.043679 24 C 6.282640 8.422726 4.238721 3.510132 7.240181 25 C 5.466495 7.634810 2.858026 4.833092 6.560815 26 C 3.970483 4.236545 4.396729 11.259696 4.553498 27 C 4.302745 4.256872 5.161150 11.412796 4.605526 28 C 5.370647 4.787573 6.516200 12.722893 5.422554 29 C 6.071534 5.271233 7.188679 13.818816 6.119117 30 C 5.841240 5.250465 6.664541 13.701313 6.079304 31 C 4.860600 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310782 9.501719 1.081547 33 H 3.231305 2.149673 6.098003 12.163902 3.146042 34 H 3.220332 4.959842 1.883494 8.088090 4.327508 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837843 8.880966 3.348658 7.721341 8.147726 37 H 6.795198 9.018865 4.065621 5.637397 8.007475 38 H 7.966370 10.206087 5.828414 3.488495 9.005223 39 H 6.557303 8.569892 4.881160 3.491465 7.384951 40 H 5.086940 7.130999 2.510437 5.649563 6.148276 41 H 4.084769 4.315098 4.907272 10.598836 4.391769 42 H 7.009735 5.978386 8.265159 14.817330 6.928575 43 H 6.645930 5.945741 7.426261 14.618493 6.865299 44 H 3.260385 3.971236 4.055451 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135520 3.756951 46 H 5.585003 6.840563 2.961151 9.583724 6.565426 47 H 6.613384 7.834642 3.474054 10.542411 7.680085 48 H 6.031493 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158653 4.731510 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259304 8.881903 8.854027 8.890794 9.230503 20 C 7.305621 5.296643 5.227192 4.916818 5.465515 21 C 8.280680 6.320726 6.463670 6.130271 6.765419 22 C 9.149052 7.396783 7.524677 7.324619 7.873633 23 C 9.148671 7.595588 7.557666 7.515908 7.905023 24 C 8.275244 6.769640 6.534993 6.570471 6.833009 25 C 7.311244 5.579254 5.285946 5.210501 5.525367 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689080 28 C 4.179709 4.690364 3.804121 4.784724 4.699757 29 C 4.498683 5.047431 4.346545 5.135824 5.140765 30 C 4.214224 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519120 4.804055 5.818810 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872052 2.747355 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698569 37 H 8.522930 6.465611 6.754540 6.299397 7.053926 38 H 9.981522 8.251846 8.484843 8.258923 8.859733 39 H 8.529384 7.239247 6.882673 7.046282 7.166821 40 H 6.775818 5.112833 4.579425 4.582289 4.737600 41 H 3.843124 3.799799 2.721869 3.875350 3.838896 42 H 5.323028 6.092462 5.430839 6.189788 6.112515 43 H 4.883198 5.049011 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977929 4.208722 2.770425 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742777 7.899956 7.000926 8.754338 7.067387 33 H 5.678767 7.567944 7.152582 11.175936 7.999189 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657872 6.846727 42 H 7.644975 10.048181 9.605933 13.832880 10.571232 43 H 6.508796 8.762132 8.637901 13.545657 9.826044 44 H 3.364408 5.084674 4.956137 9.801101 6.064949 45 H 2.554749 3.868030 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521415 5.053214 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526699 9.276597 8.065691 6.996284 28 C 10.018282 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451176 9.325316 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826269 32 H 7.823539 8.251830 7.974930 7.226919 6.743092 33 H 9.005253 9.959595 10.014572 9.120688 8.074664 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180956 8.959404 8.577509 7.315496 6.349730 42 H 11.861386 12.843077 12.665589 11.468477 10.366057 43 H 11.001881 12.151925 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726760 6.498286 45 H 5.331492 6.429968 6.739192 6.040898 4.859244 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110755 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003718 7.075303 33 H 3.018908 3.481520 3.849924 3.845897 3.420920 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018195 9.197051 37 H 8.273256 9.076827 10.449935 11.100020 10.460147 38 H 9.978311 10.545621 11.931039 12.767685 12.311529 39 H 8.080993 8.106294 9.389794 10.528992 10.516384 40 H 5.844084 6.074355 7.418300 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260590 47 H 4.010216 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973356 4.161867 0.000000 34 H 4.429093 4.954908 4.911317 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826835 8.702804 8.494187 5.181379 5.218363 37 H 9.080467 8.285094 9.183359 5.565415 6.814444 38 H 10.967221 8.999708 10.797573 6.948136 8.936906 39 H 9.378622 7.280333 9.397981 4.963877 8.061433 40 H 7.076263 6.399042 7.495904 2.707369 5.603930 41 H 3.371094 5.068174 4.058588 3.174317 4.530463 42 H 3.392060 7.764027 4.608200 6.933762 6.070017 43 H 2.137565 7.881431 3.954699 6.553470 4.571055 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052565 46 H 4.261730 7.299515 6.146606 2.623857 3.063630 47 H 4.435728 8.523276 6.748382 3.873245 2.518947 48 H 3.082649 7.767278 5.619040 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189046 8.737218 9.999349 7.254170 5.385827 42 H 11.086352 12.184562 13.838432 11.504234 9.449556 43 H 9.710698 11.110908 13.067721 11.483653 9.191330 44 H 5.971074 7.013188 8.966916 8.252862 6.073580 45 H 4.767248 5.424369 7.242438 6.626223 4.571457 46 H 5.816237 6.863621 8.427883 6.311737 3.970341 47 H 5.433841 7.013329 8.901906 7.516230 5.117634 48 H 6.732683 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095850 4.759807 4.397126 47 H 4.917695 6.928894 6.018020 4.917785 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372258376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828348890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2793 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2586 2494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000003205 -0.000002091 2 9 -0.000000453 -0.000001562 -0.000000935 3 9 0.000002333 0.000003052 0.000001429 4 8 0.000000631 0.000000936 0.000000343 5 7 -0.000002227 0.000001300 0.000001267 6 7 -0.000002113 0.000000828 0.000001094 7 7 -0.000003126 0.000002606 0.000002282 8 7 0.000000384 -0.000001111 -0.000000685 9 7 -0.000000054 0.000001718 0.000001099 10 6 -0.000003051 0.000002548 0.000002570 11 6 -0.000002196 0.000000744 0.000001087 12 6 -0.000001582 -0.000000379 0.000000281 13 6 0.000000379 -0.000000039 -0.000000145 14 6 0.000000816 -0.000001397 -0.000000988 15 6 0.000002499 -0.000001033 -0.000001295 16 6 0.000000365 -0.000001619 -0.000001201 17 6 -0.000000460 -0.000002886 -0.000001760 18 6 0.000000035 -0.000001461 -0.000001057 19 6 0.000000066 0.000001057 0.000000832 20 6 -0.000000042 -0.000000911 -0.000000525 21 6 -0.000000826 -0.000001328 -0.000000779 22 6 -0.000000824 -0.000000711 -0.000000288 23 6 -0.000000110 0.000000500 0.000000290 24 6 0.000000730 0.000000961 0.000000377 25 6 0.000000687 0.000000246 0.000000028 26 6 0.000000610 0.000000437 0.000000091 27 6 0.000001335 0.000001521 0.000000634 28 6 0.000001623 0.000001893 0.000000937 29 6 0.000001285 0.000001213 0.000000455 30 6 0.000000577 0.000000015 -0.000000119 31 6 0.000000242 -0.000000329 -0.000000268 32 1 -0.000003139 0.000003177 0.000002851 33 1 -0.000002301 0.000000815 0.000001177 34 1 0.000000515 0.000000481 0.000000257 35 1 0.000000385 -0.000001984 -0.000001434 36 1 -0.000000796 -0.000003523 -0.000002098 37 1 -0.000001480 -0.000002241 -0.000001135 38 1 -0.000001440 -0.000001080 -0.000000351 39 1 0.000001363 0.000001831 0.000000892 40 1 0.000001345 0.000000654 0.000000088 41 1 0.000001566 0.000002109 0.000000984 42 1 0.000001557 0.000001547 0.000000640 43 1 0.000000269 -0.000000578 -0.000000459 44 1 -0.000001907 -0.000001047 -0.000000242 45 1 -0.000001800 -0.000000686 0.000000019 46 1 0.000002853 -0.000000332 -0.000000932 47 1 0.000002888 -0.000001914 -0.000001973 48 1 0.000002788 -0.000000836 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003523 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000063 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.50D-11 DEPred=-1.90D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 7.38D-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 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.39620811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -3.13832 D30 0.93287 0.00000 0.00000 0.00001 0.00001 0.93288 D31 3.05601 0.00000 0.00000 0.00001 0.00001 3.05602 D32 -1.11410 0.00000 0.00000 0.00001 0.00001 -1.11409 D33 3.05554 -0.00000 0.00000 0.00001 0.00001 3.05555 D34 -1.10450 -0.00000 0.00000 0.00001 0.00001 -1.10449 D35 1.00857 -0.00000 0.00000 0.00001 0.00001 1.00858 D36 -1.12918 0.00000 0.00000 0.00001 0.00001 -1.12917 D37 0.99396 0.00000 0.00000 0.00001 0.00001 0.99396 D38 3.10703 0.00000 0.00000 0.00001 0.00001 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08312 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 0.00000 0.00000 0.00000 0.00000 -1.06235 D48 -0.03652 0.00000 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000016 0.000004 NO Predicted change in Energy=-1.528528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701044 2 9 0 -2.023376 10.794022 2.825017 3 9 0 2.453636 9.489756 0.045728 4 8 0 1.048730 8.394753 4.496554 5 7 0 1.085627 11.151012 5.101069 6 7 0 2.099163 10.864263 5.943951 7 7 0 2.720094 12.465445 4.470016 8 7 0 -0.528352 7.361659 6.474601 9 7 0 3.815254 4.274190 11.918044 10 6 0 3.051921 11.679448 5.526747 11 6 0 1.474345 12.097757 4.227884 12 6 0 -0.145478 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199562 14 6 0 -1.387690 8.318527 4.368460 15 6 0 -1.373732 7.096054 3.443592 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201461 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017577 4.745688 11.214967 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089183 6.422541 10.051708 22 6 0 0.858100 5.860030 10.892433 23 6 0 2.036345 5.324087 10.351617 24 6 0 2.254299 5.358979 8.967167 25 6 0 1.297603 5.920737 8.135307 26 6 0 0.057077 9.646512 2.764080 27 6 0 1.197644 9.329747 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143536 32 1 0 4.019778 11.711763 6.008361 33 1 0 0.825612 12.483195 3.454280 34 1 0 0.860968 7.951812 5.348074 35 1 0 -2.244079 8.951519 4.121464 36 1 0 -2.739453 7.102574 8.976084 37 1 0 -0.985674 6.857089 10.482781 38 1 0 0.698381 5.840217 11.965568 39 1 0 3.167630 4.944037 8.553195 40 1 0 1.457860 5.943441 7.062752 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530396 10.966647 -0.887193 43 1 0 -1.543315 11.551545 0.427778 44 1 0 -0.972228 11.058486 4.867403 45 1 0 -0.283418 10.075673 6.173364 46 1 0 -0.493023 6.482792 3.647104 47 1 0 -2.268684 6.487752 3.597698 48 1 0 -1.344297 7.409091 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794022 0.000000 5 N 5.410554 3.869593 5.494333 2.822015 0.000000 6 N 5.903552 5.169914 6.066626 3.049074 1.349048 7 N 7.600611 5.291520 5.338544 4.400534 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341741 9 N 9.345730 12.620656 13.038712 8.928113 10.060452 10 C 7.186175 5.817384 5.932475 3.982875 2.080086 11 C 6.561668 3.987708 5.025048 3.737054 1.345318 12 C 4.052620 3.007533 5.792421 2.422961 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474239 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744858 3.805212 5.650136 2.943412 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245059 17 C 1.715362 6.297663 9.523105 4.945673 5.866506 18 C 2.542094 6.307696 8.759633 4.032416 5.282372 19 C 8.185281 11.505860 12.148091 7.894878 9.063131 20 C 3.980492 7.581793 9.431820 4.690864 5.974313 21 C 4.701271 8.664642 10.770022 6.003683 6.946038 22 C 6.075833 9.885868 11.548665 6.882473 7.847685 23 C 6.760517 10.151415 11.123771 6.684769 7.900961 24 C 6.290485 9.250091 9.833368 5.536759 7.061172 25 C 4.973157 7.935805 8.917152 4.407178 6.050398 26 C 5.253349 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645233 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922777 2.347202 3.613452 4.795263 4.638886 31 C 5.590264 1.356291 4.072519 3.683151 3.632071 32 H 7.976574 6.891707 6.553099 4.702684 3.121996 33 H 6.739738 3.371351 4.819685 4.225100 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263692 6.242584 3.360546 4.109055 36 H 2.451843 7.209381 10.602739 6.007183 6.785044 37 H 4.427606 8.672809 11.300083 6.506776 7.189637 38 H 6.778053 10.746991 12.588989 7.901555 8.687684 39 H 7.115988 9.694374 9.672143 5.731798 7.401247 40 H 4.910686 7.321581 7.925059 3.572351 5.577236 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115148 2.312184 6.119314 3.364116 2.073144 45 H 3.468119 3.841212 6.736668 2.722463 2.044616 46 H 4.222897 4.648065 5.540265 2.598877 5.137940 47 H 3.519457 4.381915 6.627883 3.930628 5.937805 48 H 4.645587 3.478848 4.927516 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410631 6.373335 0.000000 9 N 9.058908 11.125159 7.617772 0.000000 10 C 1.321489 1.358154 5.688592 9.811687 0.000000 11 C 2.203812 1.321254 5.611520 11.217246 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270815 4.339005 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829591 3.157884 10.329803 6.703241 16 C 4.697470 6.389792 1.303871 8.880533 5.955009 17 C 5.975141 7.989158 2.304894 7.760505 7.295631 18 C 5.184274 7.302438 1.376093 6.856753 6.486272 19 C 8.127980 10.255609 6.472093 1.163149 8.968503 20 C 5.548397 7.778890 2.454813 5.389979 6.765645 21 C 6.433617 8.692757 3.724313 4.831485 7.614255 22 C 7.146333 9.399254 4.867688 3.508779 8.213956 23 C 7.079903 9.276839 5.075493 2.592391 8.043717 24 C 6.282679 8.422778 4.238721 3.510132 7.240236 25 C 5.466534 7.634858 2.858027 4.833092 6.560867 26 C 3.970468 4.236539 4.396731 11.259698 4.553487 27 C 4.302722 4.256868 5.161152 11.412799 4.605512 28 C 5.370621 4.787562 6.516203 12.722896 5.422533 29 C 6.071510 5.271215 7.188681 13.818819 6.119094 30 C 5.841221 5.250444 6.664542 13.701315 6.079283 31 C 4.860585 4.753965 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310806 9.501772 1.081547 33 H 3.231305 2.149673 6.098006 12.163922 3.146041 34 H 3.220337 4.959861 1.883495 8.088091 4.327525 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837861 8.880973 3.348658 7.721339 8.147743 37 H 6.795193 9.018853 4.065617 5.637398 8.007471 38 H 7.966374 10.206090 5.828412 3.488495 9.005231 39 H 6.557351 8.569961 4.881161 3.491464 7.385021 40 H 5.086991 7.131063 2.510439 5.649563 6.148343 41 H 4.084747 4.315103 4.907275 10.598840 4.391760 42 H 7.009710 5.978366 8.265161 14.817333 6.928549 43 H 6.645913 5.945717 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756952 46 H 5.585000 6.840573 2.961147 9.583717 6.565433 47 H 6.613384 7.834645 3.474052 10.542406 7.680089 48 H 6.031484 6.810634 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158654 4.731507 4.782190 3.914761 4.692840 18 C 6.609504 4.329694 4.227929 3.662465 4.346790 19 C 10.259328 8.881904 8.854028 8.890793 9.230498 20 C 7.305634 5.296642 5.227193 4.916818 5.465513 21 C 8.280678 6.320713 6.463663 6.130268 6.765419 22 C 9.149055 7.396773 7.524671 7.324616 7.873631 23 C 9.148692 7.595588 7.557667 7.515906 7.905018 24 C 8.275280 6.769651 6.535000 6.570472 6.833002 25 C 7.311277 5.579266 5.285954 5.210502 5.525360 26 C 3.187472 2.502561 1.520227 2.534745 3.002297 27 C 3.547431 3.557400 2.528983 3.631943 3.689083 28 C 4.179700 4.690363 3.804121 4.784726 4.699761 29 C 4.498668 5.047430 4.346545 5.135825 5.140769 30 C 4.214206 4.366170 3.844328 4.425914 4.669257 31 C 3.565251 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157930 6.591208 7.548030 33 H 1.080685 2.849639 3.519121 4.804049 5.818807 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077955 5.685113 5.841079 4.953383 5.698571 37 H 8.522912 6.465588 6.754527 6.299392 7.053927 38 H 9.981517 8.251830 8.484834 8.258919 8.859732 39 H 8.529434 7.239266 6.882686 7.046284 7.166812 40 H 6.775866 5.112856 4.579441 4.582291 4.737590 41 H 3.843126 3.799798 2.721869 3.875352 3.838899 42 H 5.323013 6.092462 5.430840 6.189789 6.112519 43 H 4.883178 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815835 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185520 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207846 6.707901 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879109 11.761414 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864121 8.199843 7.934000 12.646731 9.046243 31 C 4.513043 6.827968 6.574226 11.410095 7.713690 32 H 6.742791 7.899978 7.000953 8.754390 7.067423 33 H 5.678761 7.567937 7.152582 11.175955 7.999196 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026231 2.680695 4.594367 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571234 43 H 6.508795 8.762130 8.637900 13.545659 9.826044 44 H 3.364399 5.084662 4.956128 9.801098 6.064942 45 H 2.554752 3.868030 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171412 8.521408 5.053210 47 H 2.703750 4.533903 4.422269 9.434094 5.598106 48 H 3.435150 5.727512 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953858 7.854235 6.653600 27 C 8.631962 9.526696 9.276600 8.065701 6.996294 28 C 10.018277 10.911244 10.636137 9.404704 8.362131 29 C 10.782673 11.776742 11.628587 10.451185 9.325326 30 C 10.267710 11.364895 11.380585 10.295883 9.077247 31 C 8.911582 10.035202 10.113273 9.079634 7.826277 32 H 7.823560 8.251857 7.974979 7.226985 6.743153 33 H 9.005245 9.959593 10.014587 9.120719 8.074692 34 H 5.036430 5.925832 5.772512 4.664974 3.476289 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959401 8.577513 7.315507 6.349742 42 H 11.861380 12.843073 12.665592 11.468486 10.366066 43 H 11.001874 12.151920 12.250624 11.211196 9.959058 44 H 7.010619 8.165478 8.485956 7.726766 6.498292 45 H 5.331478 6.429955 6.739189 6.040905 4.859253 46 H 6.417606 7.396497 7.258843 6.092110 4.864794 47 H 6.812395 7.961405 8.093381 7.110745 5.799122 48 H 7.819727 8.912242 8.891405 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214686 7.003691 7.075279 33 H 3.018906 3.481525 3.849927 3.845892 3.420906 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273243 9.076816 10.449924 11.100008 10.460134 38 H 9.978303 10.545613 11.931032 12.767677 12.311520 39 H 8.081006 8.106310 9.389810 10.529008 10.516397 40 H 5.844101 6.074373 7.418318 8.428368 8.269210 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466086 5.684561 6.107403 5.411577 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207393 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429093 4.954926 4.911327 0.000000 35 H 2.820579 7.100368 4.726613 3.485011 0.000000 36 H 7.826834 8.702827 8.494179 5.181379 5.218364 37 H 9.080453 8.285097 9.183335 5.565404 6.814439 38 H 10.967212 8.999725 10.797563 6.948129 8.936903 39 H 9.378634 7.280415 9.398025 4.963889 8.061435 40 H 7.076277 6.399117 7.495945 2.707389 5.603933 41 H 3.371094 5.068162 4.058600 3.174319 4.530464 42 H 3.392060 7.763996 4.608195 6.933763 6.070016 43 H 2.137565 7.881407 3.954681 6.553470 4.571053 44 H 2.792006 5.162235 2.694242 3.639104 2.571641 45 H 4.094199 4.606681 3.797305 2.549806 3.052574 46 H 4.261734 7.299523 6.146609 2.623853 3.063630 47 H 4.435729 8.523282 6.748376 3.873243 2.518946 48 H 3.082651 7.767274 5.619036 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325111 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737208 9.999342 7.254187 5.385848 42 H 11.086352 12.184549 13.838423 11.504249 9.449572 43 H 9.710697 11.110894 13.067711 11.483665 9.191342 44 H 5.971062 7.013158 8.966895 8.252876 6.073596 45 H 4.767249 5.424345 7.242419 6.626236 4.571477 46 H 5.816237 6.863621 8.427882 6.311725 3.970327 47 H 5.433844 7.013337 8.901911 7.516217 5.117617 48 H 6.732684 8.112856 9.909471 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503279 0.000000 45 H 4.540845 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759804 4.397126 47 H 4.917699 6.928896 6.018020 4.917780 4.842367 48 H 3.562239 5.191769 4.590871 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371839748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827929900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000008 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1275 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000309 -0.000003239 -0.000002080 2 9 -0.000000461 -0.000001481 -0.000000860 3 9 0.000002314 0.000003052 0.000001472 4 8 0.000000703 0.000000758 0.000000424 5 7 -0.000001908 0.000000213 0.000000677 6 7 -0.000002609 0.000002138 0.000001985 7 7 -0.000002754 0.000002101 0.000002044 8 7 0.000000453 -0.000000865 -0.000000760 9 7 -0.000000035 0.000001691 0.000001112 10 6 -0.000002676 0.000002108 0.000002155 11 6 -0.000002740 0.000001834 0.000001891 12 6 -0.000001381 -0.000000372 -0.000000029 13 6 0.000000014 -0.000000144 -0.000000066 14 6 0.000000820 -0.000001218 -0.000001116 15 6 0.000002419 -0.000001119 -0.000001318 16 6 0.000000412 -0.000001806 -0.000001251 17 6 -0.000000388 -0.000002748 -0.000001742 18 6 -0.000000059 -0.000001703 -0.000001077 19 6 0.000000102 0.000001068 0.000000883 20 6 -0.000000062 -0.000000872 -0.000000612 21 6 -0.000000848 -0.000001397 -0.000000705 22 6 -0.000000950 -0.000000660 -0.000000213 23 6 -0.000000055 0.000000461 0.000000259 24 6 0.000000767 0.000000948 0.000000344 25 6 0.000000737 0.000000321 -0.000000010 26 6 0.000000557 0.000000248 0.000000064 27 6 0.000001272 0.000001502 0.000000720 28 6 0.000001653 0.000001925 0.000000830 29 6 0.000001281 0.000001190 0.000000494 30 6 0.000000569 0.000000036 -0.000000121 31 6 0.000000226 -0.000000433 -0.000000332 32 1 -0.000003135 0.000003142 0.000002848 33 1 -0.000002336 0.000000910 0.000001133 34 1 0.000000626 0.000000500 0.000000129 35 1 0.000000419 -0.000002006 -0.000001413 36 1 -0.000000810 -0.000003459 -0.000002123 37 1 -0.000001464 -0.000002285 -0.000001134 38 1 -0.000001434 -0.000001110 -0.000000353 39 1 0.000001388 0.000001849 0.000000898 40 1 0.000001358 0.000000651 0.000000127 41 1 0.000001600 0.000002087 0.000001014 42 1 0.000001565 0.000001548 0.000000646 43 1 0.000000272 -0.000000574 -0.000000439 44 1 -0.000001899 -0.000001009 -0.000000207 45 1 -0.000001793 -0.000000711 -0.000000073 46 1 0.000002887 -0.000000347 -0.000000927 47 1 0.000002905 -0.000001903 -0.000001969 48 1 0.000002787 -0.000000816 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000065 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= 8.55D-11 DEPred=-1.53D-11 R=-5.59D+00 Trust test=-5.59D+00 RLast= 5.74D-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 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.11809742D-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= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D11 3.13779 0.00000 0.00000 0.00001 0.00001 3.13780 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09635 -0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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-0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000021 0.000004 NO Predicted change in Energy=-2.047771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980035 6.701042 2 9 0 -2.023376 10.794030 2.825016 3 9 0 2.453624 9.489742 0.045720 4 8 0 1.048726 8.394755 4.496551 5 7 0 1.085632 11.151007 5.101076 6 7 0 2.099154 10.864258 5.943974 7 7 0 2.720122 12.465414 4.470027 8 7 0 -0.528353 7.361666 6.474601 9 7 0 3.815264 4.274209 11.918044 10 6 0 3.051928 11.679422 5.526768 11 6 0 1.474369 12.097744 4.227890 12 6 0 -0.145479 10.401980 5.141272 13 6 0 -0.085829 9.166867 4.199559 14 6 0 -1.387694 8.318532 4.368460 15 6 0 -1.373742 7.096060 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201463 7.295586 8.058543 18 6 0 -0.887476 7.036881 7.762692 19 6 0 3.017586 4.745704 11.214967 20 6 0 0.113074 6.454867 8.663754 21 6 0 -0.089195 6.422515 10.051704 22 6 0 0.858089 5.860009 10.892430 23 6 0 2.036352 5.324098 10.351616 24 6 0 2.254319 5.359020 8.967169 25 6 0 1.297621 5.920773 8.135309 26 6 0 0.057071 9.646511 2.764077 27 6 0 1.197635 9.329741 2.026555 28 6 0 1.341931 9.809625 0.732616 29 6 0 0.382597 10.608160 0.125777 30 6 0 -0.760674 10.930798 0.851129 31 6 0 -0.902511 10.449403 2.143533 32 1 0 4.019781 11.711729 6.008391 33 1 0 0.825648 12.483183 3.454276 34 1 0 0.860965 7.951815 5.348072 35 1 0 -2.244083 8.951526 4.121467 36 1 0 -2.739456 7.102569 8.976081 37 1 0 -0.985699 6.857037 10.482776 38 1 0 0.698359 5.840173 11.965562 39 1 0 3.167662 4.944103 8.553199 40 1 0 1.457889 5.943498 7.062757 41 1 0 1.969167 8.714693 2.472973 42 1 0 0.530388 10.966638 -0.887199 43 1 0 -1.543318 11.551548 0.427775 44 1 0 -0.972222 11.058496 4.867394 45 1 0 -0.283428 10.075678 6.173360 46 1 0 -0.493031 6.482797 3.647098 47 1 0 -2.268693 6.487758 3.597700 48 1 0 -1.344310 7.409098 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794020 0.000000 5 N 5.410559 3.869601 5.494346 2.822010 0.000000 6 N 5.903545 5.169921 6.066659 3.049079 1.349048 7 N 7.600616 5.291536 5.338552 4.400515 2.190307 8 N 2.553942 5.228354 7.399419 2.732606 4.341731 9 N 9.345732 12.620655 13.038709 8.928113 10.060433 10 C 7.186171 5.817396 5.932501 3.982865 2.080086 11 C 6.561679 3.987724 5.025053 3.737042 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474241 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744853 3.805213 5.650130 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297668 9.523103 4.945674 5.866505 18 C 2.542094 6.307700 8.759631 4.032416 5.282366 19 C 8.185283 11.505860 12.148087 7.894878 9.063113 20 C 3.980493 7.581795 9.431816 4.690863 5.974302 21 C 4.701271 8.664653 10.770029 6.003692 6.946047 22 C 6.075833 9.885877 11.548671 6.882481 7.847689 23 C 6.760519 10.151416 11.123768 6.684769 7.900944 24 C 6.290487 9.250084 9.833354 5.536747 7.061135 25 C 4.973159 7.935796 8.917138 4.407165 6.050361 26 C 5.253351 2.376715 3.627328 2.356213 2.963614 27 C 6.423284 3.627202 2.350919 2.645231 3.575225 28 C 7.601750 4.083195 1.345368 4.031753 4.576946 29 C 7.845740 3.620655 2.355084 4.944345 5.053963 30 C 6.922780 2.347202 3.613452 4.795263 4.638899 31 C 5.590268 1.356292 4.072519 3.683150 3.632082 32 H 7.976565 6.891720 6.553131 4.702675 3.121997 33 H 6.739758 3.371371 4.819674 4.225086 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216568 35 H 2.857146 2.263695 6.242583 3.360547 4.109057 36 H 2.451842 7.209386 10.602737 6.007184 6.785043 37 H 4.427605 8.672829 11.300099 6.506793 7.189665 38 H 6.778052 10.747005 12.589001 7.901568 8.687699 39 H 7.115990 9.694359 9.672119 5.731779 7.401194 40 H 4.910690 7.321565 7.925033 3.572322 5.577179 41 H 6.562662 4.515304 2.593638 2.245983 3.690960 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363401 2.559503 4.513597 5.765325 5.376946 44 H 4.115167 2.312180 6.119310 3.364116 2.073144 45 H 3.468121 3.841205 6.736672 2.722467 2.044615 46 H 4.222893 4.648064 5.540254 2.598878 5.137939 47 H 3.519447 4.381917 6.627877 3.930629 5.937805 48 H 4.645581 3.478847 4.927512 3.332811 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373316 0.000000 9 N 9.058879 11.125113 7.617774 0.000000 10 C 1.321489 1.358154 5.688570 9.811640 0.000000 11 C 2.203812 1.321254 5.611510 11.217217 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270821 4.339001 2.937753 9.936379 4.233195 14 C 4.595768 5.837902 2.467769 10.021155 5.687487 15 C 5.701951 6.829587 3.157887 10.329811 6.703238 16 C 4.697461 6.389785 1.303871 8.880535 5.954998 17 C 5.975126 7.989153 2.304894 7.760507 7.295617 18 C 5.184256 7.302422 1.376093 6.856754 6.486251 19 C 8.127951 10.255566 6.472095 1.163149 8.968458 20 C 5.548374 7.778864 2.454813 5.389980 6.765614 21 C 6.433615 8.692756 3.724317 4.831485 7.614248 22 C 7.146325 9.399245 4.867690 3.508779 8.213941 23 C 7.079875 9.276801 5.075494 2.592391 8.043674 24 C 6.282630 8.422714 4.238720 3.510132 7.240168 25 C 5.466485 7.634798 2.858025 4.833092 6.560802 26 C 3.970485 4.236545 4.396729 11.259696 4.553500 27 C 4.302749 4.256872 5.161149 11.412797 4.605529 28 C 5.370651 4.787574 6.516200 12.722894 5.422558 29 C 6.071538 5.271235 7.188679 13.818817 6.119121 30 C 5.841242 5.250467 6.664541 13.701314 6.079307 31 C 4.860602 4.753981 5.332191 12.487253 5.347599 32 H 2.100277 2.150284 6.310779 9.501712 1.081547 33 H 3.231305 2.149673 6.098001 12.163899 3.146042 34 H 3.220331 4.959839 1.883494 8.088090 4.327506 35 H 5.083678 6.091981 3.317924 10.926097 6.120786 36 H 6.837845 8.880970 3.348658 7.721342 8.147728 37 H 6.795209 9.018878 4.065623 5.637397 8.007487 38 H 7.966378 10.206096 5.828415 3.488495 9.005231 39 H 6.557286 8.569873 4.881159 3.491465 7.384931 40 H 5.086922 7.130980 2.510435 5.649563 6.148256 41 H 4.084773 4.315097 4.907271 10.598837 4.391771 42 H 7.009739 5.978389 8.265159 14.817331 6.928579 43 H 6.645932 5.945743 7.426262 14.618493 6.865302 44 H 3.260384 3.971237 4.055451 10.893036 4.124816 45 H 2.520154 4.199225 2.741641 9.135520 3.756951 46 H 5.585003 6.840560 2.961153 9.583727 6.565425 47 H 6.613384 7.834641 3.474055 10.542413 7.680085 48 H 6.031494 6.810634 4.159029 11.274096 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158657 4.731514 4.782191 3.914760 4.692837 18 C 6.609498 4.329698 4.227930 3.662466 4.346791 19 C 10.259301 8.881903 8.854027 8.890795 9.230505 20 C 7.305620 5.296644 5.227193 4.916819 5.465516 21 C 8.280686 6.320731 6.463673 6.130272 6.765419 22 C 9.149056 7.396787 7.524680 7.324620 7.873633 23 C 9.148668 7.595588 7.557667 7.515908 7.905024 24 C 8.275234 6.769635 6.534990 6.570471 6.833012 25 C 7.311234 5.579248 5.285942 5.210501 5.525369 26 C 3.187479 2.502562 1.520227 2.534743 3.002294 27 C 3.547435 3.557402 2.528983 3.631940 3.689078 28 C 4.179709 4.690365 3.804121 4.784723 4.699755 29 C 4.498684 5.047431 4.346545 5.135824 5.140764 30 C 4.214225 4.366170 3.844328 4.425914 4.669253 31 C 3.565267 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519118 4.804055 5.818808 34 H 4.338179 2.656878 1.921419 2.480038 3.058314 35 H 4.872052 2.747354 2.170375 1.093202 2.158649 36 H 8.077958 5.685120 5.841080 4.953382 5.698567 37 H 8.522942 6.465621 6.754546 6.299399 7.053925 38 H 9.981531 8.251853 8.484848 8.258925 8.859732 39 H 8.529368 7.239238 6.882668 7.046281 7.166824 40 H 6.775801 5.112822 4.579418 4.582288 4.737604 41 H 3.843122 3.799800 2.721869 3.875349 3.838894 42 H 5.323029 6.092463 5.430839 6.189787 6.112514 43 H 4.883199 5.049011 4.694394 5.099570 5.382868 44 H 2.734010 1.090655 2.193162 2.815841 4.229579 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977927 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717118 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451801 2.424432 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869645 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742776 7.899957 7.000924 8.754332 7.067384 33 H 5.678767 7.567948 7.152583 11.175934 7.999189 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882318 4.631282 2.673367 3.409566 40 H 3.765443 4.026237 2.680696 4.594367 2.152491 41 H 4.890554 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762134 8.637902 13.545658 9.826044 44 H 3.364410 5.084679 4.956139 9.801101 6.064950 45 H 2.554750 3.868034 3.482117 8.045068 4.412432 46 H 2.756353 4.800021 4.171415 8.521417 5.053215 47 H 2.703748 4.533898 4.422268 9.434100 5.598107 48 H 3.435149 5.727509 5.398277 10.192257 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970261 9.002741 8.953857 7.854224 6.653588 27 C 8.631970 9.526702 9.276597 8.065688 6.996280 28 C 10.018285 10.911251 10.636134 9.404691 8.362118 29 C 10.782682 11.776750 11.628585 10.451173 9.325313 30 C 10.267720 11.364903 11.380584 10.295873 9.077236 31 C 8.911592 10.035210 10.113273 9.079624 7.826267 32 H 7.823544 8.251833 7.974924 7.226904 6.743079 33 H 9.005259 9.959599 10.014569 9.120679 8.074655 34 H 5.036439 5.925839 5.772511 4.664964 3.476276 35 H 6.797584 8.063925 8.384218 7.524795 6.151428 36 H 2.939952 4.261300 5.278579 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577510 7.315493 6.349726 42 H 11.861389 12.843080 12.665590 11.468474 10.366054 43 H 11.001884 12.151928 12.250624 11.211186 9.959048 44 H 7.010643 8.165498 8.485960 7.726755 6.498281 45 H 5.331499 6.429973 6.739192 6.040893 4.859238 46 H 6.417608 7.396500 7.258852 6.092123 4.864807 47 H 6.812389 7.961402 8.093386 7.110758 5.799135 48 H 7.819728 8.912245 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430782 6.214716 7.003722 7.075306 33 H 3.018906 3.481517 3.849921 3.845896 3.420920 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271946 8.291977 9.588565 10.018196 9.197052 37 H 8.273262 9.076832 10.449941 11.100026 10.460153 38 H 9.978316 10.545625 11.931044 12.767690 12.311534 39 H 8.080988 8.106288 9.389789 10.528987 10.516379 40 H 5.844078 6.074348 7.418293 8.428345 8.269190 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466090 5.684564 6.107404 5.411574 46 H 3.330379 3.686408 4.788432 5.494091 5.260588 47 H 4.010216 4.749821 5.681559 6.005106 5.436762 48 H 2.665497 3.207390 3.968314 4.286394 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973356 4.161866 0.000000 34 H 4.429092 4.954906 4.911314 0.000000 35 H 2.820580 7.100366 4.726626 3.485012 0.000000 36 H 7.826837 8.702806 8.494192 5.181380 5.218363 37 H 9.080473 8.285106 9.183371 5.565420 6.814446 38 H 10.967226 8.999716 10.797582 6.948140 8.936907 39 H 9.378617 7.280310 9.397967 4.963872 8.061432 40 H 7.076258 6.399021 7.495888 2.707360 5.603928 41 H 3.371094 5.068178 4.058584 3.174317 4.530463 42 H 3.392060 7.764032 4.608199 6.933761 6.070017 43 H 2.137565 7.881434 3.954700 6.553470 4.571055 44 H 2.792002 5.162236 2.694248 3.639106 2.571645 45 H 4.094196 4.606678 3.797308 2.549810 3.052564 46 H 4.261730 7.299514 6.146603 2.623858 3.063630 47 H 4.435728 8.523275 6.748381 3.873245 2.518947 48 H 3.082649 7.767279 5.619038 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962365 2.478616 0.000000 41 H 8.189046 8.737223 9.999353 7.254164 5.385819 42 H 11.086352 12.184568 13.838437 11.504229 9.449550 43 H 9.710700 11.110914 13.067725 11.483648 9.191324 44 H 5.971079 7.013198 8.966924 8.252855 6.073571 45 H 4.767253 5.424380 7.242445 6.626215 4.571446 46 H 5.816235 6.863619 8.427883 6.311742 3.970347 47 H 5.433838 7.013324 8.901903 7.516236 5.117641 48 H 6.732681 8.112856 9.909473 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503273 0.000000 45 H 4.540851 7.162933 6.064426 1.773673 0.000000 46 H 3.524535 6.458488 6.095849 4.759807 4.397127 47 H 4.917693 6.928892 6.018020 4.917785 4.842363 48 H 3.562237 5.191764 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371698795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827789352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2920 2726. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000003217 -0.000002076 2 9 -0.000000464 -0.000001568 -0.000000925 3 9 0.000002326 0.000003055 0.000001432 4 8 0.000000645 0.000000932 0.000000336 5 7 -0.000002363 0.000001267 0.000001332 6 7 -0.000002068 0.000000761 0.000001056 7 7 -0.000003075 0.000002566 0.000002450 8 7 0.000000413 -0.000001120 -0.000000722 9 7 -0.000000062 0.000001723 0.000001093 10 6 -0.000003028 0.000002692 0.000002451 11 6 -0.000002099 0.000000721 0.000001030 12 6 -0.000001608 -0.000000379 0.000000290 13 6 0.000000398 -0.000000038 -0.000000148 14 6 0.000000813 -0.000001399 -0.000000984 15 6 0.000002502 -0.000001022 -0.000001292 16 6 0.000000352 -0.000001601 -0.000001209 17 6 -0.000000520 -0.000002879 -0.000001751 18 6 0.000000015 -0.000001440 -0.000001062 19 6 -0.000000016 0.000001106 0.000000759 20 6 -0.000000025 -0.000000925 -0.000000498 21 6 -0.000000823 -0.000001330 -0.000000753 22 6 -0.000000744 -0.000000751 -0.000000311 23 6 -0.000000101 0.000000492 0.000000306 24 6 0.000000736 0.000000950 0.000000467 25 6 0.000000711 0.000000232 0.000000025 26 6 0.000000596 0.000000454 0.000000102 27 6 0.000001346 0.000001522 0.000000624 28 6 0.000001629 0.000001896 0.000000927 29 6 0.000001282 0.000001214 0.000000458 30 6 0.000000588 0.000000014 -0.000000137 31 6 0.000000252 -0.000000326 -0.000000262 32 1 -0.000003179 0.000003166 0.000002845 33 1 -0.000002345 0.000000821 0.000001140 34 1 0.000000510 0.000000478 0.000000273 35 1 0.000000384 -0.000001981 -0.000001435 36 1 -0.000000790 -0.000003526 -0.000002101 37 1 -0.000001481 -0.000002233 -0.000001135 38 1 -0.000001440 -0.000001073 -0.000000364 39 1 0.000001348 0.000001832 0.000000893 40 1 0.000001342 0.000000653 0.000000074 41 1 0.000001568 0.000002109 0.000000986 42 1 0.000001557 0.000001546 0.000000643 43 1 0.000000268 -0.000000578 -0.000000459 44 1 -0.000001906 -0.000001044 -0.000000252 45 1 -0.000001801 -0.000000686 0.000000031 46 1 0.000002854 -0.000000334 -0.000000932 47 1 0.000002887 -0.000001915 -0.000001973 48 1 0.000002789 -0.000000838 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003526 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000068 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= -6.00D-11 DEPred=-2.05D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 7.20D-05 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 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.18884440D-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= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.056440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701044 2 9 0 -2.023375 10.794023 2.825018 3 9 0 2.453635 9.489755 0.045727 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085628 11.151012 5.101069 6 7 0 2.099164 10.864262 5.943950 7 7 0 2.720095 12.465444 4.470015 8 7 0 -0.528352 7.361660 6.474601 9 7 0 3.815255 4.274192 11.918045 10 6 0 3.051922 11.679447 5.526746 11 6 0 1.474347 12.097756 4.227884 12 6 0 -0.145477 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199562 14 6 0 -1.387690 8.318527 4.368461 15 6 0 -1.373733 7.096055 3.443592 16 6 0 -1.518340 7.871263 5.796140 17 6 0 -2.201461 7.295588 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745690 11.214967 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089184 6.422538 10.051708 22 6 0 0.858098 5.860028 10.892433 23 6 0 2.036345 5.324088 10.351617 24 6 0 2.254300 5.358983 8.967167 25 6 0 1.297605 5.920740 8.135308 26 6 0 0.057077 9.646512 2.764080 27 6 0 1.197643 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382603 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902507 10.449401 2.143536 32 1 0 4.019779 11.711761 6.008360 33 1 0 0.825614 12.483193 3.454279 34 1 0 0.860968 7.951812 5.348074 35 1 0 -2.244079 8.951520 4.121465 36 1 0 -2.739454 7.102571 8.976083 37 1 0 -0.985677 6.857084 10.482781 38 1 0 0.698378 5.840213 11.965568 39 1 0 3.167633 4.944043 8.553196 40 1 0 1.457863 5.943446 7.062753 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530395 10.966647 -0.887193 43 1 0 -1.543315 11.551546 0.427779 44 1 0 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6.297664 9.523106 4.945674 5.866508 18 C 2.542094 6.307696 8.759634 4.032416 5.282372 19 C 8.185281 11.505859 12.148091 7.894878 9.063130 20 C 3.980492 7.581793 9.431820 4.690864 5.974313 21 C 4.701271 8.664642 10.770024 6.003684 6.946040 22 C 6.075833 9.885868 11.548667 6.882474 7.847686 23 C 6.760517 10.151415 11.123772 6.684769 7.900960 24 C 6.290485 9.250090 9.833367 5.536758 7.061169 25 C 4.973157 7.935804 8.917152 4.407177 6.050395 26 C 5.253349 2.376715 3.627328 2.356214 2.963605 27 C 6.423284 3.627202 2.350919 2.645233 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922777 2.347202 3.613452 4.795263 4.638886 31 C 5.590264 1.356291 4.072519 3.683151 3.632071 32 H 7.976576 6.891707 6.553100 4.702684 3.121996 33 H 6.739740 3.371351 4.819684 4.225100 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216577 35 H 2.857146 2.263692 6.242583 3.360547 4.109055 36 H 2.451843 7.209382 10.602739 6.007184 6.785046 37 H 4.427606 8.672811 11.300085 6.506778 7.189641 38 H 6.778053 10.746992 12.588991 7.901557 8.687686 39 H 7.115988 9.694372 9.672141 5.731797 7.401242 40 H 4.910686 7.321579 7.925057 3.572348 5.577231 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376933 44 H 4.115150 2.312184 6.119314 3.364116 2.073144 45 H 3.468122 3.841212 6.736668 2.722463 2.044616 46 H 4.222896 4.648065 5.540265 2.598877 5.137940 47 H 3.519455 4.381914 6.627882 3.930628 5.937805 48 H 4.645586 3.478848 4.927515 3.332806 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373334 0.000000 9 N 9.058907 11.125157 7.617773 0.000000 10 C 1.321489 1.358154 5.688592 9.811685 0.000000 11 C 2.203812 1.321254 5.611520 11.217245 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339005 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829591 3.157884 10.329804 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955009 17 C 5.975143 7.989160 2.304894 7.760506 7.295633 18 C 5.184274 7.302438 1.376093 6.856753 6.486273 19 C 8.127979 10.255608 6.472093 1.163149 8.968502 20 C 5.548397 7.778890 2.454813 5.389979 6.765645 21 C 6.433619 8.692759 3.724314 4.831485 7.614258 22 C 7.146334 9.399256 4.867688 3.508779 8.213958 23 C 7.079902 9.276838 5.075493 2.592391 8.043716 24 C 6.282675 8.422775 4.238721 3.510132 7.240232 25 C 5.466531 7.634855 2.858027 4.833092 6.560864 26 C 3.970467 4.236539 4.396731 11.259698 4.553487 27 C 4.302723 4.256868 5.161153 11.412800 4.605512 28 C 5.370622 4.787562 6.516203 12.722897 5.422534 29 C 6.071511 5.271215 7.188681 13.818819 6.119094 30 C 5.841221 5.250444 6.664542 13.701315 6.079283 31 C 4.860585 4.753965 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310805 9.501770 1.081547 33 H 3.231305 2.149673 6.098006 12.163921 3.146041 34 H 3.220337 4.959861 1.883495 8.088091 4.327524 35 H 5.083679 6.091976 3.317925 10.926096 6.120786 36 H 6.837864 8.880976 3.348658 7.721339 8.147745 37 H 6.795197 9.018858 4.065618 5.637398 8.007475 38 H 7.966377 10.206093 5.828412 3.488495 9.005234 39 H 6.557346 8.569955 4.881161 3.491464 7.385015 40 H 5.086985 7.131057 2.510439 5.649563 6.148337 41 H 4.084747 4.315103 4.907276 10.598840 4.391760 42 H 7.009710 5.978366 8.265161 14.817333 6.928550 43 H 6.645913 5.945717 7.426262 14.618494 6.865277 44 H 3.260386 3.971233 4.055445 10.893033 4.124815 45 H 2.520158 4.199225 2.741643 9.135515 3.756952 46 H 5.585000 6.840573 2.961148 9.583718 6.565433 47 H 6.613384 7.834645 3.474053 10.542407 7.680090 48 H 6.031484 6.810633 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158656 4.731509 4.782190 3.914761 4.692839 18 C 6.609505 4.329695 4.227929 3.662465 4.346790 19 C 10.259327 8.881904 8.854028 8.890793 9.230499 20 C 7.305634 5.296642 5.227193 4.916818 5.465513 21 C 8.280680 6.320715 6.463664 6.130268 6.765419 22 C 9.149057 7.396774 7.524672 7.324616 7.873632 23 C 9.148691 7.595588 7.557667 7.515906 7.905019 24 C 8.275277 6.769649 6.534999 6.570472 6.833003 25 C 7.311274 5.579264 5.285953 5.210502 5.525361 26 C 3.187471 2.502561 1.520227 2.534745 3.002296 27 C 3.547431 3.557400 2.528983 3.631943 3.689083 28 C 4.179700 4.690363 3.804121 4.784725 4.699760 29 C 4.498668 5.047430 4.346545 5.135825 5.140768 30 C 4.214206 4.366170 3.844328 4.425914 4.669257 31 C 3.565251 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157930 6.591208 7.548030 33 H 1.080685 2.849639 3.519120 4.804049 5.818806 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077957 5.685115 5.841079 4.953383 5.698570 37 H 8.522916 6.465591 6.754529 6.299392 7.053927 38 H 9.981520 8.251832 8.484836 8.258920 8.859733 39 H 8.529429 7.239262 6.882684 7.046284 7.166813 40 H 6.775861 5.112852 4.579439 4.582291 4.737591 41 H 3.843125 3.799798 2.721869 3.875352 3.838899 42 H 5.323013 6.092462 5.430840 6.189789 6.112519 43 H 4.883178 5.049012 4.694394 5.099569 5.382870 44 H 2.734006 1.090655 2.193161 2.815835 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185520 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773445 4.712938 3.507814 2.173008 1.093032 48 H 5.769026 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869648 7.216409 6.519830 10.428450 7.313933 28 C 6.130065 8.517351 7.879109 11.761414 8.698707 29 C 6.577018 8.976596 8.525819 12.817244 9.498398 30 C 5.864121 8.199843 7.934000 12.646731 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713690 32 H 6.742791 7.899980 7.000953 8.754389 7.067423 33 H 5.678761 7.567939 7.152582 11.175954 7.999196 34 H 2.422469 4.141951 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584772 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657877 6.846731 42 H 7.644976 10.048181 9.605933 13.832884 10.571234 43 H 6.508795 8.762131 8.637900 13.545659 9.826044 44 H 3.364400 5.084664 4.956128 9.801097 6.064942 45 H 2.554752 3.868032 3.482114 8.045063 4.412428 46 H 2.756352 4.800022 4.171412 8.521409 5.053210 47 H 2.703750 4.533902 4.422269 9.434095 5.598106 48 H 3.435150 5.727511 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970252 9.002734 8.953858 7.854234 6.653599 27 C 8.631963 9.526697 9.276600 8.065700 6.996293 28 C 10.018278 10.911245 10.636137 9.404703 8.362131 29 C 10.782674 11.776743 11.628587 10.451184 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911583 10.035202 10.113273 9.079633 7.826276 32 H 7.823562 8.251859 7.974978 7.226981 6.743150 33 H 9.005246 9.959594 10.014586 9.120716 8.074689 34 H 5.036431 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577513 7.315507 6.349741 42 H 11.861381 12.843074 12.665592 11.468486 10.366065 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010620 8.165479 8.485955 7.726764 6.498290 45 H 5.331479 6.429956 6.739188 6.040903 4.859251 46 H 6.417606 7.396497 7.258844 6.092111 4.864795 47 H 6.812395 7.961405 8.093382 7.110747 5.799123 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214687 7.003691 7.075280 33 H 3.018905 3.481524 3.849926 3.845891 3.420905 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291979 9.588567 10.018196 9.197050 37 H 8.273245 9.076817 10.449926 11.100010 10.460135 38 H 9.978304 10.545615 11.931033 12.767678 12.311521 39 H 8.081005 8.106308 9.389809 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684562 6.107404 5.411577 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436763 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973342 4.161866 0.000000 34 H 4.429093 4.954926 4.911327 0.000000 35 H 2.820579 7.100368 4.726612 3.485011 0.000000 36 H 7.826835 8.702830 8.494182 5.181380 5.218364 37 H 9.080455 8.285102 9.183339 5.565406 6.814439 38 H 10.967213 8.999728 10.797565 6.948130 8.936903 39 H 9.378632 7.280409 9.398021 4.963888 8.061435 40 H 7.076275 6.399111 7.495940 2.707386 5.603932 41 H 3.371094 5.068163 4.058598 3.174319 4.530464 42 H 3.392060 7.763997 4.608194 6.933763 6.070016 43 H 2.137565 7.881407 3.954680 6.553470 4.571053 44 H 2.792006 5.162235 2.694242 3.639103 2.571641 45 H 4.094199 4.606680 3.797305 2.549805 3.052574 46 H 4.261734 7.299523 6.146608 2.623854 3.063630 47 H 4.435729 8.523282 6.748375 3.873243 2.518946 48 H 3.082651 7.767275 5.619035 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737210 9.999344 7.254186 5.385846 42 H 11.086352 12.184551 13.838425 11.504248 9.449571 43 H 9.710697 11.110896 13.067712 11.483664 9.191341 44 H 5.971064 7.013161 8.966897 8.252873 6.073593 45 H 4.767251 5.424348 7.242421 6.626233 4.571473 46 H 5.816236 6.863620 8.427882 6.311727 3.970329 47 H 5.433843 7.013336 8.901911 7.516219 5.117620 48 H 6.732683 8.112856 9.909471 8.021018 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759804 4.397126 47 H 4.917698 6.928895 6.018020 4.917780 4.842367 48 H 3.562238 5.191769 4.590871 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371694737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827784880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2344 1311. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003237 -0.000002083 2 9 -0.000000468 -0.000001471 -0.000000863 3 9 0.000002315 0.000003052 0.000001475 4 8 0.000000688 0.000000749 0.000000431 5 7 -0.000001757 0.000000124 0.000000726 6 7 -0.000002742 0.000002255 0.000001939 7 7 -0.000002650 0.000002141 0.000002005 8 7 0.000000436 -0.000000836 -0.000000786 9 7 0.000000029 0.000001649 0.000001170 10 6 -0.000002674 0.000002010 0.000002192 11 6 -0.000002940 0.000001822 0.000001934 12 6 -0.000001318 -0.000000305 -0.000000031 13 6 -0.000000020 -0.000000148 -0.000000062 14 6 0.000000820 -0.000001206 -0.000001124 15 6 0.000002411 -0.000001129 -0.000001324 16 6 0.000000446 -0.000001836 -0.000001232 17 6 -0.000000394 -0.000002737 -0.000001738 18 6 -0.000000064 -0.000001712 -0.000001102 19 6 -0.000000240 0.000001275 0.000000583 20 6 -0.000000057 -0.000000869 -0.000000629 21 6 -0.000000832 -0.000001419 -0.000000611 22 6 -0.000000761 -0.000000748 -0.000000276 23 6 0.000000077 0.000000384 0.000000361 24 6 0.000000747 0.000000932 0.000000570 25 6 0.000000817 0.000000288 -0.000000015 26 6 0.000000572 0.000000222 0.000000066 27 6 0.000001253 0.000001500 0.000000740 28 6 0.000001658 0.000001925 0.000000822 29 6 0.000001282 0.000001189 0.000000496 30 6 0.000000559 0.000000041 -0.000000119 31 6 0.000000239 -0.000000450 -0.000000339 32 1 -0.000003104 0.000003148 0.000002857 33 1 -0.000002331 0.000000930 0.000001120 34 1 0.000000635 0.000000511 0.000000101 35 1 0.000000426 -0.000002014 -0.000001410 36 1 -0.000000818 -0.000003457 -0.000002114 37 1 -0.000001481 -0.000002279 -0.000001141 38 1 -0.000001458 -0.000001095 -0.000000401 39 1 0.000001340 0.000001876 0.000000884 40 1 0.000001347 0.000000655 0.000000121 41 1 0.000001600 0.000002087 0.000001014 42 1 0.000001566 0.000001549 0.000000644 43 1 0.000000271 -0.000000573 -0.000000438 44 1 -0.000001891 -0.000001022 -0.000000197 45 1 -0.000001794 -0.000000707 -0.000000103 46 1 0.000002889 -0.000000347 -0.000000926 47 1 0.000002909 -0.000001902 -0.000001970 48 1 0.000002787 -0.000000816 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000075 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.50D-11 DEPred=-2.06D-11 R=-7.30D-01 Trust test=-7.30D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.40445801D-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= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.540945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.980033 6.701042 2 9 0 -2.023376 10.794032 2.825017 3 9 0 2.453622 9.489739 0.045718 4 8 0 1.048725 8.394755 4.496550 5 7 0 1.085633 11.151006 5.101077 6 7 0 2.099154 10.864256 5.943977 7 7 0 2.720127 12.465409 4.470029 8 7 0 -0.528353 7.361667 6.474601 9 7 0 3.815266 4.274214 11.918044 10 6 0 3.051930 11.679417 5.526772 11 6 0 1.474374 12.097741 4.227891 12 6 0 -0.145479 10.401980 5.141272 13 6 0 -0.085830 9.166867 4.199559 14 6 0 -1.387695 8.318533 4.368460 15 6 0 -1.373744 7.096061 3.443590 16 6 0 -1.518343 7.871266 5.796139 17 6 0 -2.201464 7.295583 8.058542 18 6 0 -0.887476 7.036881 7.762691 19 6 0 3.017587 4.745708 11.214966 20 6 0 0.113074 6.454867 8.663754 21 6 0 -0.089197 6.422511 10.051703 22 6 0 0.858087 5.860005 10.892429 23 6 0 2.036353 5.324101 10.351616 24 6 0 2.254322 5.359028 8.967170 25 6 0 1.297624 5.920780 8.135310 26 6 0 0.057071 9.646512 2.764076 27 6 0 1.197634 9.329740 2.026555 28 6 0 1.341929 9.809624 0.732615 29 6 0 0.382595 10.608159 0.125776 30 6 0 -0.760674 10.930799 0.851129 31 6 0 -0.902511 10.449403 2.143533 32 1 0 4.019783 11.711722 6.008396 33 1 0 0.825655 12.483181 3.454276 34 1 0 0.860965 7.951816 5.348072 35 1 0 -2.244084 8.951528 4.121468 36 1 0 -2.739457 7.102565 8.976080 37 1 0 -0.985705 6.857028 10.482775 38 1 0 0.698355 5.840165 11.965561 39 1 0 3.167669 4.944116 8.553200 40 1 0 1.457894 5.943509 7.062758 41 1 0 1.969165 8.714692 2.472972 42 1 0 0.530386 10.966637 -0.887200 43 1 0 -1.543318 11.551548 0.427775 44 1 0 -0.972221 11.058498 4.867393 45 1 0 -0.283429 10.075679 6.173359 46 1 0 -0.493034 6.482798 3.647097 47 1 0 -2.268695 6.487759 3.597700 48 1 0 -1.344313 7.409099 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887539 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625048 4.241269 4.794020 0.000000 5 N 5.410561 3.869602 5.494347 2.822009 0.000000 6 N 5.903545 5.169922 6.066663 3.049079 1.349048 7 N 7.600618 5.291539 5.338554 4.400513 2.190307 8 N 2.553942 5.228354 7.399419 2.732605 4.341729 9 N 9.345732 12.620654 13.038708 8.928112 10.060428 10 C 7.186171 5.817398 5.932505 3.982863 2.080086 11 C 6.561682 3.987727 5.025054 3.737039 1.345318 12 C 4.052632 3.007531 5.792424 2.422962 1.441628 13 C 4.016804 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744851 3.805213 5.650128 2.943414 5.023781 16 C 1.736077 4.198236 7.173792 2.924519 4.245056 17 C 1.715362 6.297670 9.523103 4.945674 5.866506 18 C 2.542094 6.307700 8.759630 4.032416 5.282365 19 C 8.185283 11.505859 12.148086 7.894877 9.063108 20 C 3.980493 7.581796 9.431816 4.690863 5.974300 21 C 4.701271 8.664655 10.770031 6.003694 6.946049 22 C 6.075833 9.885878 11.548672 6.882483 7.847689 23 C 6.760519 10.151416 11.123767 6.684768 7.900940 24 C 6.290487 9.250082 9.833351 5.536745 7.061127 25 C 4.973160 7.935795 8.917135 4.407162 6.050353 26 C 5.253352 2.376715 3.627328 2.356213 2.963615 27 C 6.423284 3.627202 2.350919 2.645231 3.575226 28 C 7.601750 4.083195 1.345368 4.031753 4.576948 29 C 7.845740 3.620655 2.355084 4.944345 5.053965 30 C 6.922781 2.347202 3.613452 4.795263 4.638901 31 C 5.590269 1.356292 4.072519 3.683150 3.632084 32 H 7.976565 6.891722 6.553137 4.702673 3.121997 33 H 6.739762 3.371375 4.819672 4.225083 2.134065 34 H 4.087422 4.771102 5.746017 0.978028 3.216566 35 H 2.857147 2.263696 6.242583 3.360547 4.109057 36 H 2.451842 7.209388 10.602736 6.007184 6.785045 37 H 4.427605 8.672833 11.300102 6.506797 7.189671 38 H 6.778052 10.747007 12.589003 7.901570 8.687701 39 H 7.115991 9.694357 9.672115 5.731775 7.401183 40 H 4.910691 7.321562 7.925028 3.572317 5.577167 41 H 6.562662 4.515304 2.593638 2.245982 3.690961 42 H 8.884604 4.509108 2.598153 5.988992 6.016790 43 H 7.363403 2.559503 4.513597 5.765325 5.376948 44 H 4.115172 2.312179 6.119310 3.364116 2.073145 45 H 3.468123 3.841204 6.736673 2.722468 2.044615 46 H 4.222892 4.648064 5.540253 2.598878 5.137938 47 H 3.519445 4.381918 6.627876 3.930629 5.937805 48 H 4.645580 3.478846 4.927511 3.332811 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410610 6.373312 0.000000 9 N 9.058873 11.125104 7.617774 0.000000 10 C 1.321488 1.358154 5.688566 9.811630 0.000000 11 C 2.203812 1.321254 5.611507 11.217211 2.085850 12 C 2.428252 3.594440 3.341835 9.957995 3.464662 13 C 3.270822 4.339000 2.937752 9.936379 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687487 15 C 5.701951 6.829586 3.157888 10.329812 6.703238 16 C 4.697460 6.389784 1.303871 8.880534 5.954996 17 C 5.975125 7.989154 2.304894 7.760507 7.295616 18 C 5.184253 7.302420 1.376093 6.856754 6.486247 19 C 8.127944 10.255557 6.472094 1.163149 8.968448 20 C 5.548370 7.778860 2.454813 5.389979 6.765609 21 C 6.433615 8.692756 3.724317 4.831484 7.614247 22 C 7.146324 9.399243 4.867691 3.508778 8.213938 23 C 7.079869 9.276793 5.075495 2.592391 8.043666 24 C 6.282619 8.422702 4.238720 3.510132 7.240155 25 C 5.466475 7.634787 2.858025 4.833092 6.560790 26 C 3.970488 4.236546 4.396729 11.259696 4.553502 27 C 4.302752 4.256873 5.161149 11.412796 4.605531 28 C 5.370655 4.787576 6.516199 12.722893 5.422562 29 C 6.071542 5.271239 7.188679 13.818816 6.119126 30 C 5.841246 5.250471 6.664541 13.701313 6.079311 31 C 4.860604 4.753984 5.332191 12.487252 5.347602 32 H 2.100277 2.150284 6.310774 9.501700 1.081547 33 H 3.231305 2.149673 6.098000 12.163893 3.146042 34 H 3.220329 4.959835 1.883493 8.088090 4.327502 35 H 5.083678 6.091981 3.317924 10.926097 6.120786 36 H 6.837845 8.880971 3.348658 7.721342 8.147728 37 H 6.795213 9.018883 4.065624 5.637397 8.007491 38 H 7.966379 10.206097 5.828415 3.488495 9.005231 39 H 6.557273 8.569856 4.881159 3.491465 7.384914 40 H 5.086908 7.130964 2.510435 5.649562 6.148240 41 H 4.084776 4.315096 4.907271 10.598836 4.391773 42 H 7.009743 5.978393 8.265159 14.817330 6.928584 43 H 6.645935 5.945748 7.426261 14.618492 6.865306 44 H 3.260384 3.971237 4.055452 10.893035 4.124816 45 H 2.520153 4.199225 2.741641 9.135519 3.756950 46 H 5.585003 6.840559 2.961154 9.583729 6.565424 47 H 6.613384 7.834641 3.474056 10.542414 7.680084 48 H 6.031495 6.810634 4.159030 11.274097 6.881867 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532977 0.000000 16 C 5.410993 2.952647 2.505942 1.501793 2.481197 17 C 7.158658 4.731516 4.782192 3.914760 4.692836 18 C 6.609497 4.329699 4.227930 3.662466 4.346792 19 C 10.259295 8.881901 8.854027 8.890795 9.230506 20 C 7.305617 5.296644 5.227193 4.916819 5.465517 21 C 8.280688 6.320734 6.463675 6.130273 6.765419 22 C 9.149056 7.396789 7.524681 7.324620 7.873634 23 C 9.148663 7.595587 7.557666 7.515908 7.905026 24 C 8.275225 6.769631 6.534988 6.570471 6.833014 25 C 7.311225 5.579244 5.285940 5.210500 5.525371 26 C 3.187480 2.502562 1.520227 2.534743 3.002293 27 C 3.547435 3.557403 2.528983 3.631940 3.689078 28 C 4.179710 4.690365 3.804121 4.784723 4.699754 29 C 4.498686 5.047432 4.346545 5.135824 5.140763 30 C 4.214228 4.366170 3.844328 4.425914 4.669253 31 C 3.565269 3.092214 2.557169 3.118704 3.627274 32 H 3.130227 4.451599 5.157929 6.591202 7.548025 33 H 1.080685 2.849641 3.519117 4.804055 5.818808 34 H 4.338176 2.656878 1.921419 2.480038 3.058315 35 H 4.872054 2.747354 2.170375 1.093202 2.158649 36 H 8.077961 5.685122 5.841081 4.953382 5.698566 37 H 8.522948 6.465627 6.754550 6.299400 7.053924 38 H 9.981533 8.251856 8.484850 8.258925 8.859732 39 H 8.529356 7.239232 6.882665 7.046281 7.166827 40 H 6.775789 5.112815 4.579414 4.582287 4.737608 41 H 3.843121 3.799800 2.721869 3.875349 3.838893 42 H 5.323032 6.092463 5.430839 6.189787 6.112513 43 H 4.883203 5.049011 4.694394 5.099570 5.382868 44 H 2.734010 1.090655 2.193162 2.815842 4.229580 45 H 3.311111 1.091195 2.181942 2.750387 4.185517 46 H 5.977925 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032592 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207844 6.707900 27 C 4.869645 7.216407 6.519828 10.428446 7.313931 28 C 6.130062 8.517350 7.879107 11.761411 8.698704 29 C 6.577018 8.976597 8.525818 12.817240 9.498397 30 C 5.864122 8.199846 7.934001 12.646729 9.046243 31 C 4.513045 6.827971 6.574228 11.410093 7.713690 32 H 6.742774 7.899955 7.000920 8.754321 7.067377 33 H 5.678768 7.567951 7.152583 11.175929 7.999188 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824619 2.747236 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672090 3.409155 39 H 6.174812 5.882318 4.631282 2.673367 3.409566 40 H 3.765443 4.026238 2.680696 4.594367 2.152491 41 H 4.890554 7.113832 6.241521 9.657872 6.846727 42 H 7.644975 10.048181 9.605933 13.832880 10.571232 43 H 6.508797 8.762135 8.637902 13.545657 9.826044 44 H 3.364412 5.084683 4.956141 9.801100 6.064952 45 H 2.554749 3.868036 3.482117 8.045067 4.412432 46 H 2.756353 4.800021 4.171416 8.521419 5.053216 47 H 2.703748 4.533896 4.422268 9.434102 5.598108 48 H 3.435149 5.727508 5.398277 10.192258 6.504678 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002743 8.953857 7.854222 6.653586 27 C 8.631972 9.526704 9.276597 8.065686 6.996278 28 C 10.018287 10.911252 10.636133 9.404689 8.362115 29 C 10.782684 11.776751 11.628585 10.451171 9.325311 30 C 10.267722 11.364904 11.380584 10.295871 9.077234 31 C 8.911594 10.035211 10.113273 9.079622 7.826265 32 H 7.823542 8.251829 7.974914 7.226889 6.743065 33 H 9.005261 9.959600 10.014565 9.120672 8.074648 34 H 5.036441 5.925840 5.772511 4.664962 3.476273 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135752 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577509 7.315491 6.349723 42 H 11.861391 12.843082 12.665589 11.468472 10.366051 43 H 11.001886 12.151930 12.250623 11.211184 9.959046 44 H 7.010648 8.165501 8.485960 7.726753 6.498278 45 H 5.331502 6.429975 6.739192 6.040890 4.859235 46 H 6.417609 7.396501 7.258853 6.092126 4.864810 47 H 6.812388 7.961402 8.093388 7.110762 5.799138 48 H 7.819729 8.912246 8.891414 7.766878 6.490522 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522119 5.430785 6.214721 7.003728 7.075311 33 H 3.018906 3.481515 3.849920 3.845897 3.420922 34 H 3.193003 3.611717 4.998522 5.878551 5.632632 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197053 37 H 8.273265 9.076836 10.449944 11.100030 10.460156 38 H 9.978318 10.545628 11.931047 12.767692 12.311536 39 H 8.080984 8.106284 9.389785 10.528983 10.516376 40 H 5.844074 6.074343 7.418289 8.428341 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951895 4.023859 45 H 3.453018 4.466090 5.684565 6.107404 5.411574 46 H 3.330379 3.686406 4.788430 5.494090 5.260587 47 H 4.010216 4.749820 5.681558 6.005105 5.436762 48 H 2.665497 3.207389 3.968313 4.286393 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.384324 0.000000 33 H 2.973358 4.161867 0.000000 34 H 4.429092 4.954902 4.911311 0.000000 35 H 2.820581 7.100366 4.726628 3.485012 0.000000 36 H 7.826838 8.702804 8.494196 5.181380 5.218363 37 H 9.080476 8.285109 9.183378 5.565423 6.814447 38 H 10.967228 8.999715 10.797585 6.948142 8.936908 39 H 9.378614 7.280290 9.397955 4.963869 8.061431 40 H 7.076254 6.399003 7.495878 2.707355 5.603928 41 H 3.371094 5.068180 4.058582 3.174317 4.530463 42 H 3.392060 7.764038 4.608200 6.933761 6.070017 43 H 2.137565 7.881439 3.954703 6.553470 4.571055 44 H 2.792002 5.162236 2.694249 3.639106 2.571646 45 H 4.094195 4.606678 3.797308 2.549810 3.052563 46 H 4.261729 7.299513 6.146602 2.623859 3.063630 47 H 4.435728 8.523274 6.748381 3.873246 2.518947 48 H 3.082648 7.767280 5.619038 3.724049 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325095 0.000000 38 H 4.727494 2.463477 0.000000 39 H 6.303322 4.963164 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189046 8.737226 9.999355 7.254160 5.385814 42 H 11.086353 12.184571 13.838439 11.504225 9.449546 43 H 9.710701 11.110918 13.067728 11.483645 9.191321 44 H 5.971083 7.013205 8.966928 8.252850 6.073566 45 H 4.767255 5.424387 7.242449 6.626210 4.571440 46 H 5.816234 6.863619 8.427884 6.311746 3.970351 47 H 5.433836 7.013322 8.901902 7.516241 5.117646 48 H 6.732680 8.112856 9.909473 8.021031 5.636725 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540851 7.162933 6.064425 1.773673 0.000000 46 H 3.524534 6.458487 6.095848 4.759808 4.397127 47 H 4.917693 6.928891 6.018019 4.917786 4.842362 48 H 3.562237 5.191763 4.590866 4.422785 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329666 0.0738027 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372055299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828145911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000003219 -0.000002074 2 9 -0.000000459 -0.000001576 -0.000000926 3 9 0.000002328 0.000003055 0.000001431 4 8 0.000000651 0.000000935 0.000000331 5 7 -0.000002443 0.000001361 0.000001329 6 7 -0.000001991 0.000000633 0.000001070 7 7 -0.000003166 0.000002543 0.000002498 8 7 0.000000427 -0.000001142 -0.000000717 9 7 -0.000000066 0.000001726 0.000001089 10 6 -0.000003025 0.000002792 0.000002408 11 6 -0.000001967 0.000000710 0.000000956 12 6 -0.000001655 -0.000000406 0.000000302 13 6 0.000000413 -0.000000050 -0.000000158 14 6 0.000000815 -0.000001401 -0.000000978 15 6 0.000002502 -0.000001015 -0.000001291 16 6 0.000000320 -0.000001578 -0.000001225 17 6 -0.000000516 -0.000002885 -0.000001762 18 6 0.000000007 -0.000001437 -0.000001014 19 6 0.000000095 0.000001039 0.000000856 20 6 -0.000000035 -0.000000920 -0.000000503 21 6 -0.000000845 -0.000001312 -0.000000768 22 6 -0.000000827 -0.000000710 -0.000000291 23 6 -0.000000110 0.000000496 0.000000303 24 6 0.000000739 0.000000957 0.000000372 25 6 0.000000690 0.000000238 0.000000005 26 6 0.000000592 0.000000475 0.000000100 27 6 0.000001359 0.000001523 0.000000611 28 6 0.000001625 0.000001896 0.000000932 29 6 0.000001280 0.000001215 0.000000458 30 6 0.000000590 0.000000010 -0.000000130 31 6 0.000000243 -0.000000311 -0.000000268 32 1 -0.000003198 0.000003160 0.000002844 33 1 -0.000002335 0.000000801 0.000001165 34 1 0.000000510 0.000000472 0.000000290 35 1 0.000000383 -0.000001977 -0.000001437 36 1 -0.000000783 -0.000003528 -0.000002108 37 1 -0.000001472 -0.000002232 -0.000001139 38 1 -0.000001438 -0.000001071 -0.000000345 39 1 0.000001363 0.000001820 0.000000886 40 1 0.000001340 0.000000652 0.000000072 41 1 0.000001569 0.000002108 0.000000986 42 1 0.000001557 0.000001546 0.000000644 43 1 0.000000269 -0.000000580 -0.000000459 44 1 -0.000001911 -0.000001042 -0.000000257 45 1 -0.000001805 -0.000000689 0.000000058 46 1 0.000002857 -0.000000335 -0.000000931 47 1 0.000002888 -0.000001913 -0.000001973 48 1 0.000002790 -0.000000838 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000077 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= 4.55D-13 DEPred=-2.54D-11 R=-1.79D-02 Trust test=-1.79D-02 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.54796304D-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= 2.61735307D-03 Quartic linear search produced a step of -0.50041. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 -0.00000 0.00000 2.49725 R11 2.56654 -0.00000 -0.00000 0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 -0.00000 0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 -0.00000 0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 0.00000 2.64927 R40 2.62041 -0.00000 -0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 -0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 -0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 -0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 -0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 -0.00000 0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 -0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 -0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 -0.00000 0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 -0.00000 0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 0.00000 2.21171 A15 1.94250 -0.00000 -0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 -0.00000 0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 -0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 -0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 -0.00000 0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 -0.00000 0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 0.00000 1.92053 A34 1.92974 -0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 -0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 0.00000 2.15423 A41 2.14720 0.00000 -0.00000 0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 1.92654 A43 2.10883 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 0.00000 1.99043 A46 2.08360 -0.00000 -0.00000 0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 -0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 -0.00000 0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 0.00000 2.07791 A51 2.10710 -0.00000 -0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 -0.00000 0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 0.00000 2.10220 A56 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 -0.00000 0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 0.00000 2.09644 A60 2.08891 -0.00000 -0.00000 0.00000 -0.00000 2.08891 A61 2.09212 0.00000 -0.00000 0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A63 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 -0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 0.00000 2.13690 A68 2.04598 -0.00000 -0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 -0.00000 0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 -0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 -0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 -0.00000 0.00000 2.13511 A75 2.06380 -0.00000 -0.00000 -0.00000 -0.00000 2.06380 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0.00001 3.06006 D10 -0.01087 -0.00000 -0.00001 -0.00000 -0.00001 -0.01088 D11 3.13780 -0.00000 -0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 -0.00001 -0.00000 -0.00001 -3.05233 D13 0.09635 0.00000 -0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00001 -0.00000 0.00001 -1.56358 D15 2.57987 0.00000 0.00001 -0.00000 0.00001 2.57987 D16 0.53033 0.00000 0.00001 -0.00000 0.00001 0.53033 D17 1.46812 -0.00000 0.00000 -0.00000 0.00000 1.46812 D18 -0.67162 -0.00000 0.00001 -0.00000 0.00001 -0.67161 D19 -2.72116 -0.00000 0.00000 -0.00000 0.00000 -2.72115 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 -0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 -0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 -0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 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 0.000011 0.000004 NO Predicted change in Energy=-2.039433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701043 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048728 8.394753 4.496551 5 7 0 1.085631 11.151008 5.101073 6 7 0 2.099159 10.864258 5.943964 7 7 0 2.720112 12.465425 4.470022 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274204 11.918045 10 6 0 3.051927 11.679431 5.526760 11 6 0 1.474361 12.097748 4.227887 12 6 0 -0.145478 10.401978 5.141274 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368461 15 6 0 -1.373739 7.096058 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201463 7.295585 8.058543 18 6 0 -0.887476 7.036880 7.762692 19 6 0 3.017583 4.745699 11.214967 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051706 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036349 5.324095 10.351617 24 6 0 2.254312 5.359007 8.967169 25 6 0 1.297615 5.920761 8.135309 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930799 0.851131 31 6 0 -0.902509 10.449402 2.143534 32 1 0 4.019781 11.711741 6.008379 33 1 0 0.825635 12.483186 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121467 36 1 0 -2.739456 7.102567 8.976081 37 1 0 -0.985691 6.857055 10.482778 38 1 0 0.698366 5.840188 11.965564 39 1 0 3.167652 4.944081 8.553198 40 1 0 1.457879 5.943479 7.062756 41 1 0 1.969170 8.714696 2.472975 42 1 0 0.530390 10.966642 -0.887197 43 1 0 -1.543317 11.551548 0.427777 44 1 0 -0.972223 11.058492 4.867398 45 1 0 -0.283423 10.075676 6.173362 46 1 0 -0.493029 6.482796 3.647100 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344306 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869598 5.494341 2.822012 0.000000 6 N 5.903549 5.169918 6.066645 3.049076 1.349048 7 N 7.600616 5.291530 5.338549 4.400523 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620654 13.038711 8.928113 10.060438 10 C 7.186174 5.817392 5.932491 3.982869 2.080086 11 C 6.561676 3.987718 5.025051 3.737046 1.345318 12 C 4.052627 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744854 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148089 7.894878 9.063118 20 C 3.980492 7.581794 9.431818 4.690864 5.974306 21 C 4.701271 8.664649 10.770028 6.003689 6.946045 22 C 6.075833 9.885873 11.548670 6.882479 7.847688 23 C 6.760518 10.151415 11.123769 6.684769 7.900949 24 C 6.290486 9.250086 9.833359 5.536751 7.061147 25 C 4.973158 7.935799 8.917143 4.407169 6.050373 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922779 2.347202 3.613452 4.795263 4.638894 31 C 5.590267 1.356292 4.072519 3.683150 3.632078 32 H 7.976571 6.891715 6.553119 4.702679 3.121997 33 H 6.739752 3.371363 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216571 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451843 7.209385 10.602738 6.007184 6.785046 37 H 4.427605 8.672822 11.300094 6.506788 7.189657 38 H 6.778053 10.747000 12.588998 7.901564 8.687694 39 H 7.115989 9.694364 9.672128 5.731785 7.401211 40 H 4.910688 7.321570 7.925042 3.572332 5.577197 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509107 2.598153 5.988992 6.016782 43 H 7.363400 2.559503 4.513597 5.765325 5.376941 44 H 4.115162 2.312181 6.119312 3.364116 2.073144 45 H 3.468123 3.841208 6.736670 2.722466 2.044615 46 H 4.222894 4.648064 5.540259 2.598877 5.137939 47 H 3.519449 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478847 4.927513 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373323 0.000000 9 N 9.058889 11.125129 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811656 0.000000 11 C 2.203812 1.321254 5.611513 11.217226 2.085850 12 C 2.428252 3.594440 3.341835 9.957996 3.464662 13 C 3.270818 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329809 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975134 7.989157 2.304894 7.760506 7.295624 18 C 5.184263 7.302429 1.376093 6.856753 6.486260 19 C 8.127960 10.255581 6.472094 1.163149 8.968474 20 C 5.548383 7.778874 2.454813 5.389979 6.765626 21 C 6.433617 8.692758 3.724315 4.831485 7.614252 22 C 7.146329 9.399249 4.867689 3.508778 8.213947 23 C 7.079884 9.276815 5.075494 2.592391 8.043690 24 C 6.282646 8.422736 4.238721 3.510132 7.240191 25 C 5.466501 7.634819 2.858026 4.833092 6.560825 26 C 3.970478 4.236543 4.396730 11.259696 4.553495 27 C 4.302738 4.256871 5.161151 11.412798 4.605522 28 C 5.370639 4.787570 6.516201 12.722895 5.422548 29 C 6.071527 5.271228 7.188680 13.818817 6.119111 30 C 5.841234 5.250458 6.664542 13.701314 6.079298 31 C 4.860595 4.753975 5.332191 12.487253 5.347593 32 H 2.100277 2.150284 6.310789 9.501733 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220332 4.959847 1.883494 8.088090 4.327513 35 H 5.083678 6.091979 3.317924 10.926096 6.120786 36 H 6.837854 8.880973 3.348658 7.721340 8.147736 37 H 6.795206 9.018871 4.065621 5.637397 8.007484 38 H 7.966378 10.206095 5.828414 3.488495 9.005233 39 H 6.557307 8.569903 4.881160 3.491465 7.384962 40 H 5.086944 7.131008 2.510437 5.649563 6.148286 41 H 4.084762 4.315099 4.907273 10.598838 4.391767 42 H 7.009727 5.978380 8.265160 14.817331 6.928568 43 H 6.645925 5.945733 7.426262 14.618493 6.865292 44 H 3.260385 3.971235 4.055449 10.893034 4.124816 45 H 2.520156 4.199225 2.741641 9.135517 3.756951 46 H 5.585001 6.840565 2.961151 9.583724 6.565429 47 H 6.613383 7.834643 3.474054 10.542411 7.680087 48 H 6.031490 6.810634 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158657 4.731513 4.782191 3.914760 4.692838 18 C 6.609501 4.329697 4.227929 3.662465 4.346791 19 C 10.259309 8.881902 8.854027 8.890794 9.230503 20 C 7.305625 5.296643 5.227193 4.916818 5.465515 21 C 8.280684 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396782 7.524677 7.324618 7.873633 23 C 9.148676 7.595587 7.557666 7.515907 7.905023 24 C 8.275249 6.769640 6.534993 6.570471 6.833009 25 C 7.311248 5.579253 5.285946 5.210501 5.525367 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631942 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498677 5.047431 4.346545 5.135824 5.140766 30 C 4.214217 4.366170 3.844328 4.425914 4.669255 31 C 3.565260 3.092214 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338184 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077959 5.685119 5.841080 4.953382 5.698568 37 H 8.522933 6.465610 6.754540 6.299396 7.053925 38 H 9.981526 8.251845 8.484843 8.258923 8.859733 39 H 8.529390 7.239246 6.882674 7.046282 7.166821 40 H 6.775823 5.112832 4.579426 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323022 6.092463 5.430839 6.189788 6.112516 43 H 4.883191 5.049012 4.694394 5.099570 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646729 9.046243 31 C 4.513044 6.827970 6.574227 11.410094 7.713690 32 H 6.742782 7.899967 7.000936 8.754353 7.067399 33 H 5.678765 7.567945 7.152583 11.175940 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364406 5.084674 4.956135 9.801099 6.064947 45 H 2.554751 3.868034 3.482116 8.045065 4.412430 46 H 2.756353 4.800021 4.171414 8.521415 5.053214 47 H 2.703749 4.533899 4.422269 9.434099 5.598107 48 H 3.435149 5.727509 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953858 7.854227 6.653592 27 C 8.631968 9.526700 9.276598 8.065693 6.996285 28 C 10.018283 10.911249 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451178 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911588 10.035207 10.113273 9.079627 7.826270 32 H 7.823552 8.251843 7.974944 7.226932 6.743105 33 H 9.005254 9.959597 10.014575 9.120692 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289404 4.289697 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010635 8.165491 8.485958 7.726758 6.498284 45 H 5.331491 6.429966 6.739190 6.040896 4.859242 46 H 6.417608 7.396499 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110755 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430774 6.214705 7.003710 7.075296 33 H 3.018905 3.481519 3.849923 3.845893 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273256 9.076827 10.449936 11.100020 10.460146 38 H 9.978312 10.545622 11.931040 12.767686 12.311529 39 H 8.080994 8.106296 9.389796 10.528994 10.516385 40 H 5.844086 6.074356 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494095 5.260591 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954913 4.911318 0.000000 35 H 2.820580 7.100367 4.726620 3.485011 0.000000 36 H 7.826837 8.702817 8.494189 5.181380 5.218364 37 H 9.080466 8.285106 9.183359 5.565415 6.814443 38 H 10.967221 8.999722 10.797575 6.948136 8.936905 39 H 9.378622 7.280346 9.397986 4.963878 8.061433 40 H 7.076264 6.399054 7.495907 2.707370 5.603930 41 H 3.371094 5.068172 4.058589 3.174318 4.530463 42 H 3.392060 7.764019 4.608197 6.933762 6.070017 43 H 2.137565 7.881424 3.954692 6.553470 4.571054 44 H 2.792003 5.162236 2.694245 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549808 3.052568 46 H 4.261731 7.299518 6.146605 2.623857 3.063630 47 H 4.435728 8.523278 6.748378 3.873245 2.518946 48 H 3.082650 7.767277 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303317 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737219 9.999350 7.254172 5.385829 42 H 11.086353 12.184562 13.838433 11.504236 9.449558 43 H 9.710699 11.110907 13.067720 11.483654 9.191330 44 H 5.971074 7.013184 8.966913 8.252861 6.073578 45 H 4.767253 5.424368 7.242436 6.626221 4.571455 46 H 5.816235 6.863620 8.427883 6.311737 3.970341 47 H 5.433839 7.013329 8.901906 7.516231 5.117634 48 H 6.732681 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458492 6.095851 4.759806 4.397127 47 H 4.917695 6.928893 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372025747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828116123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000006 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2576. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1975 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2576. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2586 2494. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000003250 -0.000002099 2 9 -0.000000438 -0.000001525 -0.000000906 3 9 0.000002334 0.000003047 0.000001443 4 8 0.000000698 0.000000841 0.000000352 5 7 -0.000002284 0.000000898 0.000000749 6 7 -0.000002147 0.000001326 0.000001841 7 7 -0.000003195 0.000002153 0.000002273 8 7 0.000000497 -0.000000968 -0.000000830 9 7 0.000000007 0.000001673 0.000001153 10 6 -0.000002782 0.000002532 0.000002152 11 6 -0.000002179 0.000001484 0.000001400 12 6 -0.000001611 -0.000000480 0.000000110 13 6 0.000000174 -0.000000108 -0.000000113 14 6 0.000000822 -0.000001305 -0.000001008 15 6 0.000002453 -0.000001073 -0.000001310 16 6 0.000000241 -0.000001645 -0.000001301 17 6 -0.000000479 -0.000002796 -0.000001792 18 6 -0.000000082 -0.000001617 -0.000000884 19 6 -0.000000219 0.000001245 0.000000588 20 6 -0.000000039 -0.000000887 -0.000000595 21 6 -0.000000816 -0.000001390 -0.000000632 22 6 -0.000000689 -0.000000785 -0.000000329 23 6 0.000000007 0.000000428 0.000000356 24 6 0.000000738 0.000000943 0.000000606 25 6 0.000000810 0.000000238 0.000000017 26 6 0.000000587 0.000000372 0.000000047 27 6 0.000001298 0.000001512 0.000000683 28 6 0.000001632 0.000001906 0.000000898 29 6 0.000001279 0.000001204 0.000000473 30 6 0.000000565 0.000000020 -0.000000093 31 6 0.000000228 -0.000000378 -0.000000298 32 1 -0.000003183 0.000003126 0.000002863 33 1 -0.000002306 0.000000812 0.000001221 34 1 0.000000567 0.000000483 0.000000219 35 1 0.000000419 -0.000002003 -0.000001419 36 1 -0.000000799 -0.000003498 -0.000002104 37 1 -0.000001496 -0.000002257 -0.000001142 38 1 -0.000001462 -0.000001084 -0.000000400 39 1 0.000001336 0.000001869 0.000000879 40 1 0.000001346 0.000000665 0.000000067 41 1 0.000001584 0.000002096 0.000001000 42 1 0.000001563 0.000001548 0.000000640 43 1 0.000000274 -0.000000575 -0.000000450 44 1 -0.000001888 -0.000001022 -0.000000220 45 1 -0.000001785 -0.000000698 0.000000023 46 1 0.000002875 -0.000000344 -0.000000930 47 1 0.000002904 -0.000001905 -0.000001972 48 1 0.000002789 -0.000000827 -0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003498 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000042 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= 3.55D-11 DEPred=-2.04D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.42418483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.247492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980034 6.701043 2 9 0 -2.023373 10.794032 2.825020 3 9 0 2.453623 9.489740 0.045719 4 8 0 1.048728 8.394753 4.496551 5 7 0 1.085634 11.151009 5.101071 6 7 0 2.099164 10.864260 5.943960 7 7 0 2.720115 12.465424 4.470014 8 7 0 -0.528353 7.361666 6.474603 9 7 0 3.815260 4.274205 11.918047 10 6 0 3.051931 11.679432 5.526752 11 6 0 1.474364 12.097747 4.227882 12 6 0 -0.145474 10.401979 5.141275 13 6 0 -0.085827 9.166867 4.199561 14 6 0 -1.387693 8.318533 4.368462 15 6 0 -1.373741 7.096061 3.443592 16 6 0 -1.518342 7.871266 5.796141 17 6 0 -2.201465 7.295582 8.058543 18 6 0 -0.887477 7.036880 7.762694 19 6 0 3.017582 4.745701 11.214969 20 6 0 0.113072 6.454864 8.663756 21 6 0 -0.089199 6.422509 10.051706 22 6 0 0.858085 5.860002 10.892431 23 6 0 2.036349 5.324095 10.351619 24 6 0 2.254318 5.359021 8.967172 25 6 0 1.297621 5.920774 8.135312 26 6 0 0.057073 9.646512 2.764079 27 6 0 1.197636 9.329741 2.026556 28 6 0 1.341931 9.809625 0.732617 29 6 0 0.382597 10.608160 0.125779 30 6 0 -0.760672 10.930800 0.851132 31 6 0 -0.902509 10.449404 2.143536 32 1 0 4.019787 11.711741 6.008369 33 1 0 0.825637 12.483184 3.454273 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951528 4.121469 36 1 0 -2.739459 7.102562 8.976080 37 1 0 -0.985705 6.857028 10.482777 38 1 0 0.698352 5.840163 11.965563 39 1 0 3.167664 4.944107 8.553203 40 1 0 1.457891 5.943503 7.062760 41 1 0 1.969167 8.714692 2.472973 42 1 0 0.530388 10.966639 -0.887198 43 1 0 -1.543316 11.551550 0.427779 44 1 0 -0.972221 11.058493 4.867401 45 1 0 -0.283417 10.075677 6.173363 46 1 0 -0.493032 6.482797 3.647101 47 1 0 -2.268693 6.487760 3.597702 48 1 0 -1.344309 7.409098 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887537 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625049 4.241269 4.794021 0.000000 5 N 5.410565 3.869595 5.494341 2.822013 0.000000 6 N 5.903557 5.169916 6.066646 3.049078 1.349048 7 N 7.600622 5.291525 5.338548 4.400523 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341735 9 N 9.345731 12.620654 13.038712 8.928113 10.060440 10 C 7.186182 5.817388 5.932490 3.982870 2.080086 11 C 6.561682 3.987713 5.025050 3.737046 1.345318 12 C 4.052632 3.007531 5.792424 2.422961 1.441628 13 C 4.016805 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985700 5.900300 2.440975 3.831055 15 C 3.744851 3.805213 5.650129 2.943413 5.023781 16 C 1.736077 4.198235 7.173793 2.924520 4.245059 17 C 1.715362 6.297669 9.523105 4.945676 5.866514 18 C 2.542094 6.307699 8.759633 4.032418 5.282373 19 C 8.185282 11.505859 12.148090 7.894878 9.063121 20 C 3.980493 7.581795 9.431819 4.690865 5.974310 21 C 4.701271 8.664654 10.770033 6.003696 6.946059 22 C 6.075833 9.885877 11.548675 6.882484 7.847700 23 C 6.760518 10.151415 11.123771 6.684770 7.900952 24 C 6.290487 9.250082 9.833356 5.536747 7.061140 25 C 4.973159 7.935795 8.917139 4.407164 6.050365 26 C 5.253352 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053956 30 C 6.922780 2.347202 3.613452 4.795263 4.638892 31 C 5.590268 1.356291 4.072519 3.683150 3.632076 32 H 7.976579 6.891711 6.553118 4.702680 3.121997 33 H 6.739755 3.371357 4.819677 4.225090 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216572 35 H 2.857147 2.263694 6.242582 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007186 6.785054 37 H 4.427605 8.672831 11.300103 6.506798 7.189679 38 H 6.778052 10.747006 12.589006 7.901571 8.687712 39 H 7.115990 9.694357 9.672120 5.731777 7.401196 40 H 4.910690 7.321562 7.925032 3.572319 5.577179 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509107 2.598153 5.988992 6.016780 43 H 7.363401 2.559503 4.513597 5.765325 5.376939 44 H 4.115165 2.312181 6.119315 3.364116 2.073144 45 H 3.468131 3.841209 6.736671 2.722464 2.044615 46 H 4.222891 4.648065 5.540255 2.598877 5.137939 47 H 3.519444 4.381917 6.627876 3.930628 5.937805 48 H 4.645580 3.478848 4.927510 3.332809 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373324 0.000000 9 N 9.058892 11.125134 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811661 0.000000 11 C 2.203812 1.321253 5.611514 11.217229 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270819 4.339001 2.937753 9.936379 4.233196 14 C 4.595769 5.837902 2.467769 10.021154 5.687490 15 C 5.701951 6.829587 3.157887 10.329810 6.703239 16 C 4.697469 6.389789 1.303871 8.880534 5.955005 17 C 5.975143 7.989165 2.304894 7.760506 7.295634 18 C 5.184270 7.302434 1.376094 6.856753 6.486267 19 C 8.127964 10.255585 6.472094 1.163149 8.968479 20 C 5.548389 7.778880 2.454813 5.389979 6.765633 21 C 6.433635 8.692776 3.724317 4.831484 7.614272 22 C 7.146345 9.399266 4.867691 3.508778 8.213966 23 C 7.079889 9.276820 5.075494 2.592391 8.043696 24 C 6.282638 8.422729 4.238720 3.510132 7.240184 25 C 5.466493 7.634811 2.858025 4.833092 6.560817 26 C 3.970478 4.236540 4.396730 11.259697 4.553493 27 C 4.302738 4.256869 5.161151 11.412799 4.605521 28 C 5.370639 4.787567 6.516201 12.722896 5.422547 29 C 6.071526 5.271223 7.188680 13.818818 6.119107 30 C 5.841232 5.250453 6.664542 13.701314 6.079294 31 C 4.860594 4.753970 5.332191 12.487253 5.347589 32 H 2.100277 2.150284 6.310793 9.501740 1.081547 33 H 3.231305 2.149673 6.098002 12.163908 3.146041 34 H 3.220335 4.959848 1.883495 8.088091 4.327515 35 H 5.083679 6.091977 3.317924 10.926096 6.120786 36 H 6.837865 8.880983 3.348658 7.721341 8.147748 37 H 6.795233 9.018899 4.065623 5.637397 8.007514 38 H 7.966400 10.206119 5.828415 3.488495 9.005259 39 H 6.557290 8.569885 4.881159 3.491465 7.384944 40 H 5.086924 7.130988 2.510435 5.649562 6.148265 41 H 4.084764 4.315100 4.907273 10.598839 4.391768 42 H 7.009726 5.978375 8.265160 14.817332 6.928564 43 H 6.645923 5.945727 7.426262 14.618493 6.865288 44 H 3.260385 3.971236 4.055446 10.893031 4.124816 45 H 2.520155 4.199225 2.741640 9.135514 3.756951 46 H 5.585003 6.840564 2.961153 9.583726 6.565429 47 H 6.613385 7.834641 3.474055 10.542412 7.680087 48 H 6.031491 6.810631 4.159029 11.274095 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158664 4.731517 4.782193 3.914760 4.692835 18 C 6.609505 4.329699 4.227931 3.662466 4.346791 19 C 10.259312 8.881901 8.854027 8.890794 9.230504 20 C 7.305629 5.296644 5.227194 4.916819 5.465516 21 C 8.280699 6.320734 6.463676 6.130273 6.765418 22 C 9.149070 7.396789 7.524681 7.324620 7.873632 23 C 9.148679 7.595587 7.557667 7.515908 7.905024 24 C 8.275242 6.769632 6.534989 6.570471 6.833012 25 C 7.311240 5.579245 5.285942 5.210500 5.525370 26 C 3.187473 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689078 28 C 4.179703 4.690365 3.804121 4.784723 4.699755 29 C 4.498674 5.047432 4.346545 5.135824 5.140764 30 C 4.214213 4.366171 3.844328 4.425914 4.669254 31 C 3.565256 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591206 7.548028 33 H 1.080685 2.849640 3.519117 4.804050 5.818804 34 H 4.338184 2.656877 1.921419 2.480038 3.058313 35 H 4.872047 2.747355 2.170375 1.093202 2.158649 36 H 8.077967 5.685124 5.841083 4.953382 5.698565 37 H 8.522957 6.465626 6.754550 6.299400 7.053923 38 H 9.981546 8.251856 8.484850 8.258925 8.859731 39 H 8.529374 7.239233 6.882666 7.046281 7.166825 40 H 6.775804 5.112816 4.579415 4.582287 4.737605 41 H 3.843123 3.799800 2.721869 3.875349 3.838894 42 H 5.323019 6.092463 5.430839 6.189787 6.112514 43 H 4.883186 5.049012 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815838 4.229577 45 H 3.311111 1.091196 2.181942 2.750391 4.185519 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769026 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760265 2.481771 3.717976 1.402733 26 C 3.850562 6.217654 5.717386 10.207845 6.707902 27 C 4.869646 7.216409 6.519830 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934002 12.646730 9.046244 31 C 4.513044 6.827971 6.574229 11.410094 7.713691 32 H 6.742786 7.899978 7.000944 8.754360 7.067408 33 H 5.678765 7.567950 7.152586 11.175942 7.999194 34 H 2.422470 4.141953 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584770 2.162842 38 H 6.863008 5.078581 4.648774 2.672090 3.409155 39 H 6.174811 5.882318 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846730 42 H 7.644975 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545658 9.826045 44 H 3.364405 5.084676 4.956135 9.801096 6.064946 45 H 2.554753 3.868041 3.482118 8.045062 4.412431 46 H 2.756353 4.800019 4.171414 8.521416 5.053214 47 H 2.703748 4.533895 4.422267 9.434100 5.598107 48 H 3.435149 5.727507 5.398276 10.192256 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970263 9.002743 8.953858 7.854224 6.653588 27 C 8.631973 9.526706 9.276599 8.065689 6.996281 28 C 10.018289 10.911254 10.636136 9.404692 8.362118 29 C 10.782685 11.776752 11.628587 10.451174 9.325314 30 C 10.267722 11.364905 11.380585 10.295873 9.077236 31 C 8.911594 10.035212 10.113273 9.079624 7.826266 32 H 7.823574 8.251865 7.974952 7.226925 6.743098 33 H 9.005267 9.959608 10.014577 9.120685 8.074659 34 H 5.036442 5.925841 5.772512 4.664963 3.476275 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877685 39 H 3.877930 3.412478 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180964 8.959410 8.577512 7.315495 6.349727 42 H 11.861392 12.843083 12.665592 11.468475 10.366054 43 H 11.001886 12.151930 12.250624 11.211186 9.959048 44 H 7.010641 8.165495 8.485956 7.726750 6.498275 45 H 5.331500 6.429972 6.739188 6.040886 4.859232 46 H 6.417607 7.396499 7.258851 6.092123 4.864807 47 H 6.812387 7.961401 8.093386 7.110759 5.799136 48 H 7.819728 8.912244 8.891412 7.766876 6.490520 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430773 6.214702 7.003707 7.075292 33 H 3.018902 3.481518 3.849921 3.845890 3.420908 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760583 4.046866 5.008007 5.060574 4.100381 36 H 7.271948 8.291979 9.588567 10.018197 9.197053 37 H 8.273265 9.076837 10.449945 11.100030 10.460156 38 H 9.978319 10.545629 11.931048 12.767693 12.311536 39 H 8.080986 8.106288 9.389789 10.528987 10.516378 40 H 5.844076 6.074346 7.418292 8.428344 8.269188 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970802 4.900144 4.951900 4.023864 45 H 3.453019 4.466089 5.684564 6.107404 5.411576 46 H 3.330380 3.686409 4.788433 5.494093 5.260590 47 H 4.010216 4.749821 5.681559 6.005105 5.436762 48 H 2.665498 3.207389 3.968313 4.286394 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384311 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429092 4.954916 4.911318 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826838 8.702830 8.494195 5.181382 5.218364 37 H 9.080476 8.285139 9.183380 5.565424 6.814447 38 H 10.967228 8.999751 10.797592 6.948143 8.936908 39 H 9.378615 7.280327 9.397971 4.963870 8.061431 40 H 7.076256 6.399033 7.495889 2.707357 5.603927 41 H 3.371094 5.068173 4.058589 3.174318 4.530462 42 H 3.392060 7.764015 4.608193 6.933762 6.070016 43 H 2.137565 7.881419 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694247 3.639104 2.571643 45 H 4.094198 4.606679 3.797307 2.549806 3.052570 46 H 4.261731 7.299519 6.146602 2.623858 3.063630 47 H 4.435728 8.523279 6.748375 3.873245 2.518947 48 H 3.082649 7.767277 5.619032 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325097 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963164 4.306347 0.000000 40 H 4.756255 4.301420 4.962364 2.478615 0.000000 41 H 8.189049 8.737228 9.999358 7.254164 5.385818 42 H 11.086353 12.184571 13.838440 11.504228 9.449549 43 H 9.710700 11.110916 13.067727 11.483647 9.191323 44 H 5.971077 7.013197 8.966922 8.252848 6.073563 45 H 4.767261 5.424386 7.242446 6.626205 4.571437 46 H 5.816232 6.863618 8.427882 6.311743 3.970348 47 H 5.433834 7.013322 8.901901 7.516238 5.117644 48 H 6.732679 8.112855 9.909472 8.021029 5.636722 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458526 5.948250 4.503277 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524536 6.458490 6.095850 4.759806 4.397127 47 H 4.917693 6.928892 6.018019 4.917783 4.842366 48 H 3.562235 5.191764 4.590868 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370760216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826850612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000008 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2768 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2387 564. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003209 -0.000002063 2 9 -0.000000496 -0.000001524 -0.000000873 3 9 0.000002295 0.000003065 0.000001469 4 8 0.000000653 0.000000830 0.000000406 5 7 -0.000002016 0.000000534 0.000001203 6 7 -0.000002530 0.000001558 0.000001248 7 7 -0.000002623 0.000002448 0.000002244 8 7 0.000000423 -0.000001018 -0.000000657 9 7 -0.000000075 0.000001727 0.000001077 10 6 -0.000002911 0.000002344 0.000002383 11 6 -0.000002638 0.000001157 0.000001578 12 6 -0.000001387 -0.000000299 0.000000150 13 6 0.000000239 -0.000000064 -0.000000086 14 6 0.000000810 -0.000001307 -0.000001082 15 6 0.000002467 -0.000001079 -0.000001303 16 6 0.000000483 -0.000001768 -0.000001136 17 6 -0.000000433 -0.000002827 -0.000001727 18 6 0.000000015 -0.000001534 -0.000001235 19 6 0.000000256 0.000000953 0.000001012 20 6 -0.000000049 -0.000000903 -0.000000534 21 6 -0.000000883 -0.000001321 -0.000000795 22 6 -0.000000984 -0.000000628 -0.000000208 23 6 -0.000000111 0.000000496 0.000000257 24 6 0.000000753 0.000000954 0.000000218 25 6 0.000000661 0.000000300 -0.000000040 26 6 0.000000559 0.000000331 0.000000127 27 6 0.000001328 0.000001515 0.000000656 28 6 0.000001663 0.000001917 0.000000851 29 6 0.000001277 0.000001199 0.000000487 30 6 0.000000601 0.000000030 -0.000000184 31 6 0.000000251 -0.000000381 -0.000000287 32 1 -0.000003124 0.000003171 0.000002846 33 1 -0.000002400 0.000000921 0.000001041 34 1 0.000000564 0.000000508 0.000000184 35 1 0.000000383 -0.000001984 -0.000001433 36 1 -0.000000792 -0.000003487 -0.000002119 37 1 -0.000001444 -0.000002251 -0.000001141 38 1 -0.000001423 -0.000001083 -0.000000315 39 1 0.000001392 0.000001807 0.000000894 40 1 0.000001338 0.000000635 0.000000141 41 1 0.000001585 0.000002100 0.000001004 42 1 0.000001559 0.000001546 0.000000652 43 1 0.000000267 -0.000000577 -0.000000449 44 1 -0.000001912 -0.000001029 -0.000000253 45 1 -0.000001806 -0.000000695 -0.000000072 46 1 0.000002865 -0.000000338 -0.000000929 47 1 0.000002887 -0.000001915 -0.000001973 48 1 0.000002788 -0.000000826 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000050 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= -7.32D-11 DEPred=-2.25D-12 R= 3.26D+01 Trust test= 3.26D+01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.62319024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 -0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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0.00000 -3.13832 D30 0.93288 0.00000 0.00000 -0.00000 -0.00000 0.93288 D31 3.05602 -0.00000 0.00000 -0.00000 -0.00000 3.05602 D32 -1.11409 -0.00000 0.00000 -0.00000 -0.00000 -1.11409 D33 3.05555 0.00000 0.00000 -0.00000 -0.00000 3.05555 D34 -1.10450 -0.00000 0.00000 -0.00000 -0.00000 -1.10450 D35 1.00858 0.00000 0.00000 -0.00000 -0.00000 1.00858 D36 -1.12918 0.00000 0.00000 -0.00000 -0.00000 -1.12918 D37 0.99396 -0.00000 0.00000 -0.00000 -0.00000 0.99396 D38 3.10704 -0.00000 0.00000 -0.00000 -0.00000 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03631 D40 1.08312 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 -0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 -0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 0.00000 0.00000 0.00000 0.00000 -1.06236 D48 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0.00000 0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.402373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980035 6.701042 2 9 0 -2.023376 10.794025 2.825018 3 9 0 2.453631 9.489753 0.045724 4 8 0 1.048728 8.394752 4.496552 5 7 0 1.085629 11.151008 5.101073 6 7 0 2.099160 10.864257 5.943960 7 7 0 2.720106 12.465432 4.470024 8 7 0 -0.528353 7.361662 6.474600 9 7 0 3.815260 4.274203 11.918045 10 6 0 3.051924 11.679434 5.526757 11 6 0 1.474355 12.097752 4.227890 12 6 0 -0.145478 10.401975 5.141274 13 6 0 -0.085827 9.166864 4.199560 14 6 0 -1.387692 8.318528 4.368460 15 6 0 -1.373737 7.096056 3.443590 16 6 0 -1.518341 7.871262 5.796138 17 6 0 -2.201462 7.295585 8.058543 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017582 4.745698 11.214967 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089186 6.422536 10.051706 22 6 0 0.858098 5.860028 10.892432 23 6 0 2.036348 5.324094 10.351617 24 6 0 2.254305 5.358993 8.967167 25 6 0 1.297609 5.920748 8.135307 26 6 0 0.057074 9.646512 2.764079 27 6 0 1.197640 9.329746 2.026558 28 6 0 1.341936 9.809633 0.732620 29 6 0 0.382601 10.608165 0.125781 30 6 0 -0.760671 10.930800 0.851132 31 6 0 -0.902509 10.449402 2.143535 32 1 0 4.019780 11.711744 6.008375 33 1 0 0.825627 12.483192 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244081 8.951522 4.121465 36 1 0 -2.739455 7.102567 8.976081 37 1 0 -0.985680 6.857077 10.482779 38 1 0 0.698376 5.840210 11.965566 39 1 0 3.167640 4.944058 8.553196 40 1 0 1.457868 5.943456 7.062753 41 1 0 1.969172 8.714699 2.472976 42 1 0 0.530393 10.966646 -0.887195 43 1 0 -1.543316 11.551548 0.427778 44 1 0 -0.972225 11.058489 4.867399 45 1 0 -0.283423 10.075673 6.173362 46 1 0 -0.493027 6.482793 3.647100 47 1 0 -2.268689 6.487754 3.597696 48 1 0 -1.344302 7.409094 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410558 3.869597 5.494338 2.822013 0.000000 6 N 5.903550 5.169917 6.066638 3.049075 1.349048 7 N 7.600615 5.291527 5.338548 4.400527 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341735 9 N 9.345731 12.620653 13.038711 8.928112 10.060439 10 C 7.186174 5.817389 5.932485 3.982870 2.080086 11 C 6.561674 3.987716 5.025053 3.737051 1.345318 12 C 4.052625 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744855 3.805212 5.650134 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297665 9.523105 4.945674 5.866506 18 C 2.542094 6.307697 8.759633 4.032415 5.282368 19 C 8.185282 11.505858 12.148090 7.894877 9.063120 20 C 3.980492 7.581793 9.431819 4.690863 5.974306 21 C 4.701271 8.664643 10.770024 6.003684 6.946035 22 C 6.075833 9.885868 11.548666 6.882474 7.847680 23 C 6.760517 10.151414 11.123770 6.684768 7.900950 24 C 6.290485 9.250088 9.833364 5.536755 7.061156 25 C 4.973158 7.935802 8.917149 4.407174 6.050383 26 C 5.253350 2.376715 3.627328 2.356213 2.963609 27 C 6.423285 3.627202 2.350919 2.645232 3.575218 28 C 7.601750 4.083195 1.345368 4.031754 4.576939 29 C 7.845739 3.620655 2.355084 4.944346 5.053955 30 C 6.922778 2.347202 3.613452 4.795263 4.638892 31 C 5.590266 1.356291 4.072519 3.683151 3.632076 32 H 7.976572 6.891713 6.553111 4.702680 3.121997 33 H 6.739748 3.371361 4.819684 4.225096 2.134065 34 H 4.087421 4.771102 5.746019 0.978028 3.216572 35 H 2.857147 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209384 10.602738 6.007184 6.785044 37 H 4.427606 8.672812 11.300086 6.506779 7.189640 38 H 6.778053 10.746992 12.588992 7.901557 8.687681 39 H 7.115988 9.694369 9.672137 5.731792 7.401227 40 H 4.910687 7.321576 7.925052 3.572343 5.577217 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016779 43 H 7.363399 2.559503 4.513596 5.765325 5.376939 44 H 4.115159 2.312181 6.119311 3.364116 2.073144 45 H 3.468122 3.841208 6.736669 2.722465 2.044616 46 H 4.222894 4.648065 5.540263 2.598877 5.137940 47 H 3.519451 4.381915 6.627881 3.930628 5.937805 48 H 4.645584 3.478848 4.927515 3.332808 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373325 0.000000 9 N 9.058891 11.125134 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811661 0.000000 11 C 2.203812 1.321254 5.611515 11.217229 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270817 4.339004 2.937753 9.936378 4.233195 14 C 4.595767 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157886 10.329808 6.703240 16 C 4.697466 6.389789 1.303871 8.880534 5.955004 17 C 5.975135 7.989156 2.304894 7.760506 7.295625 18 C 5.184264 7.302430 1.376093 6.856753 6.486261 19 C 8.127963 10.255586 6.472094 1.163149 8.968478 20 C 5.548384 7.778876 2.454813 5.389979 6.765629 21 C 6.433609 8.692749 3.724314 4.831485 7.614244 22 C 7.146322 9.399242 4.867688 3.508779 8.213941 23 C 7.079886 9.276819 5.075494 2.592391 8.043694 24 C 6.282658 8.422751 4.238721 3.510132 7.240207 25 C 5.466514 7.634834 2.858027 4.833092 6.560841 26 C 3.970474 4.236543 4.396730 11.259696 4.553492 27 C 4.302732 4.256871 5.161151 11.412798 4.605518 28 C 5.370633 4.787568 6.516201 12.722895 5.422543 29 C 6.071521 5.271224 7.188680 13.818817 6.119105 30 C 5.841230 5.250455 6.664541 13.701313 6.079293 31 C 4.860592 4.753973 5.332190 12.487252 5.347589 32 H 2.100277 2.150284 6.310792 9.501739 1.081547 33 H 3.231305 2.149673 6.098004 12.163909 3.146042 34 H 3.220333 4.959852 1.883494 8.088090 4.327516 35 H 5.083679 6.091979 3.317924 10.926096 6.120786 36 H 6.837855 8.880972 3.348658 7.721339 8.147737 37 H 6.795190 9.018853 4.065618 5.637398 8.007467 38 H 7.966366 10.206082 5.828412 3.488495 9.005220 39 H 6.557326 8.569927 4.881161 3.491465 7.384986 40 H 5.086967 7.131034 2.510439 5.649563 6.148312 41 H 4.084756 4.315101 4.907274 10.598839 4.391764 42 H 7.009721 5.978377 8.265160 14.817331 6.928562 43 H 6.645921 5.945729 7.426261 14.618492 6.865288 44 H 3.260386 3.971234 4.055447 10.893032 4.124815 45 H 2.520157 4.199225 2.741641 9.135515 3.756952 46 H 5.585000 6.840569 2.961150 9.583723 6.565430 47 H 6.613383 7.834644 3.474055 10.542412 7.680088 48 H 6.031487 6.810635 4.159028 11.274092 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410994 2.952645 2.505942 1.501793 2.481197 17 C 7.158655 4.731510 4.782190 3.914760 4.692839 18 C 6.609500 4.329695 4.227928 3.662465 4.346791 19 C 10.259312 8.881901 8.854027 8.890794 9.230502 20 C 7.305626 5.296641 5.227192 4.916818 5.465515 21 C 8.280675 6.320716 6.463665 6.130269 6.765420 22 C 9.149049 7.396774 7.524672 7.324617 7.873633 23 C 9.148678 7.595586 7.557666 7.515907 7.905022 24 C 8.275261 6.769645 6.534996 6.570472 6.833007 25 C 7.311261 5.579260 5.285950 5.210502 5.525364 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179706 4.690363 3.804121 4.784725 4.699759 29 C 4.498677 5.047430 4.346545 5.135825 5.140767 30 C 4.214216 4.366170 3.844328 4.425914 4.669256 31 C 3.565260 3.092213 2.557169 3.118704 3.627275 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519121 4.804053 5.818810 34 H 4.338188 2.656877 1.921419 2.480038 3.058312 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522915 6.465594 6.754531 6.299393 7.053927 38 H 9.981513 8.251833 8.484836 8.258920 8.859734 39 H 8.529410 7.239256 6.882680 7.046284 7.166818 40 H 6.775845 5.112846 4.579435 4.582291 4.737596 41 H 3.843126 3.799798 2.721869 3.875351 3.838898 42 H 5.323021 6.092462 5.430839 6.189788 6.112517 43 H 4.883189 5.049011 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046242 31 C 4.513044 6.827969 6.574226 11.410093 7.713689 32 H 6.742784 7.899969 7.000939 8.754359 7.067403 33 H 5.678765 7.567942 7.152581 11.175943 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491997 1.081003 2.215052 6.611423 2.941765 37 H 4.824614 2.747241 2.727792 4.584771 2.162842 38 H 6.863006 5.078583 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762132 8.637900 13.545657 9.826043 44 H 3.364404 5.084671 4.956132 9.801097 6.064945 45 H 2.554751 3.868032 3.482113 8.045063 4.412428 46 H 2.756352 4.800021 4.171414 8.521413 5.053213 47 H 2.703750 4.533901 4.422270 9.434099 5.598109 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970253 9.002734 8.953857 7.854231 6.653596 27 C 8.631963 9.526696 9.276598 8.065697 6.996290 28 C 10.018279 10.911245 10.636135 9.404700 8.362128 29 C 10.782674 11.776743 11.628586 10.451182 9.325322 30 C 10.267712 11.364895 11.380584 10.295880 9.077244 31 C 8.911583 10.035202 10.113272 9.079631 7.826274 32 H 7.823545 8.251838 7.974950 7.226950 6.743123 33 H 9.005244 9.959589 10.014577 9.120703 8.074678 34 H 5.036432 5.925832 5.772511 4.664970 3.476285 35 H 6.797581 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289402 4.289695 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180954 8.959402 8.577511 7.315503 6.349737 42 H 11.861381 12.843074 12.665591 11.468483 10.366063 43 H 11.001875 12.151920 12.250623 11.211192 9.959055 44 H 7.010625 8.165482 8.485956 7.726762 6.498289 45 H 5.331481 6.429957 6.739188 6.040901 4.859249 46 H 6.417608 7.396500 7.258848 6.092116 4.864800 47 H 6.812395 7.961407 8.093386 7.110752 5.799128 48 H 7.819728 8.912244 8.891409 7.766871 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522108 5.430769 6.214698 7.003704 7.075291 33 H 3.018909 3.481525 3.849928 3.845897 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273247 9.076819 10.449927 11.100011 10.460137 38 H 9.978305 10.545615 11.931034 12.767679 12.311522 39 H 8.081001 8.106304 9.389805 10.529002 10.516392 40 H 5.844095 6.074367 7.418312 8.428362 8.269205 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330383 3.686414 4.788439 5.494098 5.260593 47 H 4.010217 4.749824 5.681563 6.005108 5.436763 48 H 2.665499 3.207392 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384310 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954916 4.911323 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826836 8.702819 8.494185 5.181380 5.218364 37 H 9.080457 8.285090 9.183341 5.565407 6.814439 38 H 10.967214 8.999709 10.797562 6.948131 8.936903 39 H 9.378629 7.280374 9.398004 4.963884 8.061435 40 H 7.076272 6.399082 7.495927 2.707381 5.603932 41 H 3.371094 5.068167 4.058596 3.174319 4.530464 42 H 3.392060 7.764011 4.608199 6.933762 6.070016 43 H 2.137565 7.881419 3.954691 6.553470 4.571054 44 H 2.792003 5.162236 2.694243 3.639104 2.571643 45 H 4.094197 4.606680 3.797305 2.549807 3.052569 46 H 4.261733 7.299519 6.146610 2.623857 3.063630 47 H 4.435728 8.523279 6.748380 3.873245 2.518946 48 H 3.082650 7.767276 5.619039 3.724045 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325108 0.000000 38 H 4.727499 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756247 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737211 9.999344 7.254181 5.385840 42 H 11.086353 12.184553 13.838426 11.504244 9.449567 43 H 9.710698 11.110898 13.067713 11.483661 9.191338 44 H 5.971071 7.013168 8.966901 8.252870 6.073590 45 H 4.767251 5.424352 7.242424 6.626230 4.571469 46 H 5.816235 6.863621 8.427884 6.311733 3.970335 47 H 5.433841 7.013335 8.901912 7.516226 5.117627 48 H 6.732683 8.112856 9.909472 8.021023 5.636715 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524542 6.458495 6.095852 4.759806 4.397126 47 H 4.917697 6.928895 6.018019 4.917782 4.842365 48 H 3.562238 5.191767 4.590870 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372235468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828325809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3497 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000003243 -0.000002056 2 9 -0.000000471 -0.000001508 -0.000000905 3 9 0.000002348 0.000003044 0.000001448 4 8 0.000000702 0.000000834 0.000000387 5 7 -0.000002235 0.000000802 0.000000963 6 7 -0.000002283 0.000001424 0.000001737 7 7 -0.000003049 0.000002224 0.000002400 8 7 0.000000438 -0.000000946 -0.000000897 9 7 -0.000000045 0.000001688 0.000001109 10 6 -0.000002757 0.000002496 0.000002080 11 6 -0.000002310 0.000001365 0.000001303 12 6 -0.000001501 -0.000000339 0.000000120 13 6 0.000000064 -0.000000162 -0.000000132 14 6 0.000000841 -0.000001244 -0.000001066 15 6 0.000002428 -0.000001080 -0.000001327 16 6 0.000000351 -0.000001699 -0.000001299 17 6 -0.000000478 -0.000002791 -0.000001753 18 6 -0.000000092 -0.000001614 -0.000000894 19 6 -0.000000034 0.000001162 0.000000752 20 6 -0.000000042 -0.000000887 -0.000000599 21 6 -0.000000811 -0.000001402 -0.000000633 22 6 -0.000000831 -0.000000721 -0.000000279 23 6 -0.000000027 0.000000439 0.000000280 24 6 0.000000764 0.000000935 0.000000518 25 6 0.000000771 0.000000281 0.000000002 26 6 0.000000609 0.000000338 0.000000052 27 6 0.000001263 0.000001501 0.000000724 28 6 0.000001629 0.000001922 0.000000851 29 6 0.000001280 0.000001198 0.000000486 30 6 0.000000538 0.000000025 -0.000000067 31 6 0.000000273 -0.000000394 -0.000000362 32 1 -0.000003189 0.000003124 0.000002867 33 1 -0.000002318 0.000000850 0.000001189 34 1 0.000000594 0.000000486 0.000000167 35 1 0.000000436 -0.000002016 -0.000001409 36 1 -0.000000816 -0.000003483 -0.000002118 37 1 -0.000001479 -0.000002275 -0.000001132 38 1 -0.000001442 -0.000001098 -0.000000380 39 1 0.000001359 0.000001858 0.000000890 40 1 0.000001361 0.000000657 0.000000076 41 1 0.000001595 0.000002089 0.000001007 42 1 0.000001567 0.000001549 0.000000635 43 1 0.000000274 -0.000000577 -0.000000444 44 1 -0.000001888 -0.000001038 -0.000000186 45 1 -0.000001796 -0.000000707 0.000000004 46 1 0.000002892 -0.000000347 -0.000000925 47 1 0.000002913 -0.000001896 -0.000001966 48 1 0.000002790 -0.000000826 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000032 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 3.18D-11 DEPred=-6.40D-12 R=-4.97D+00 Trust test=-4.97D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.41330284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D3 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09635 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00000 -0.00000 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00000 -0.00000 2.57987 D16 0.53034 -0.00000 0.00000 -0.00000 -0.00000 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 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0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.277415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701044 2 9 0 -2.023374 10.794029 2.825018 3 9 0 2.453626 9.489742 0.045721 4 8 0 1.048728 8.394753 4.496552 5 7 0 1.085633 11.151010 5.101071 6 7 0 2.099162 10.864260 5.943960 7 7 0 2.720113 12.465426 4.470016 8 7 0 -0.528353 7.361666 6.474603 9 7 0 3.815260 4.274202 11.918045 10 6 0 3.051929 11.679433 5.526754 11 6 0 1.474362 12.097748 4.227884 12 6 0 -0.145476 10.401979 5.141274 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387693 8.318532 4.368462 15 6 0 -1.373740 7.096060 3.443592 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201464 7.295585 8.058544 18 6 0 -0.887476 7.036881 7.762694 19 6 0 3.017582 4.745698 11.214968 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089197 6.422513 10.051706 22 6 0 0.858087 5.860005 10.892431 23 6 0 2.036349 5.324094 10.351618 24 6 0 2.254316 5.359016 8.967171 25 6 0 1.297619 5.920770 8.135311 26 6 0 0.057074 9.646512 2.764078 27 6 0 1.197638 9.329742 2.026557 28 6 0 1.341933 9.809626 0.732617 29 6 0 0.382599 10.608160 0.125779 30 6 0 -0.760672 10.930798 0.851131 31 6 0 -0.902509 10.449403 2.143535 32 1 0 4.019785 11.711743 6.008371 33 1 0 0.825635 12.483187 3.454275 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951527 4.121468 36 1 0 -2.739457 7.102567 8.976081 37 1 0 -0.985701 6.857036 10.482778 38 1 0 0.698356 5.840169 11.965564 39 1 0 3.167660 4.944098 8.553201 40 1 0 1.457887 5.943496 7.062759 41 1 0 1.969169 8.714694 2.472974 42 1 0 0.530390 10.966639 -0.887198 43 1 0 -1.543316 11.551548 0.427777 44 1 0 -0.972222 11.058493 4.867400 45 1 0 -0.283419 10.075677 6.173363 46 1 0 -0.493031 6.482797 3.647101 47 1 0 -2.268692 6.487758 3.597702 48 1 0 -1.344308 7.409097 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410562 3.869596 5.494341 2.822013 0.000000 6 N 5.903554 5.169917 6.066644 3.049077 1.349048 7 N 7.600619 5.291527 5.338548 4.400524 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341736 9 N 9.345732 12.620656 13.038711 8.928114 10.060442 10 C 7.186178 5.817389 5.932489 3.982870 2.080086 11 C 6.561679 3.987715 5.025051 3.737047 1.345318 12 C 4.052629 3.007532 5.792423 2.422962 1.441628 13 C 4.016804 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198235 7.173794 2.924519 4.245058 17 C 1.715362 6.297668 9.523104 4.945675 5.866511 18 C 2.542094 6.307699 8.759632 4.032417 5.282372 19 C 8.185282 11.505860 12.148089 7.894879 9.063122 20 C 3.980493 7.581795 9.431819 4.690865 5.974310 21 C 4.701271 8.664653 10.770031 6.003694 6.946056 22 C 6.075833 9.885877 11.548673 6.882483 7.847698 23 C 6.760518 10.151416 11.123770 6.684770 7.900953 24 C 6.290487 9.250084 9.833356 5.536748 7.061143 25 C 4.973159 7.935797 8.917140 4.407166 6.050368 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031753 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053956 30 C 6.922780 2.347202 3.613452 4.795263 4.638893 31 C 5.590268 1.356292 4.072519 3.683150 3.632077 32 H 7.976575 6.891713 6.553116 4.702680 3.121997 33 H 6.739753 3.371360 4.819679 4.225092 2.134065 34 H 4.087422 4.771102 5.746018 0.978028 3.216572 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602738 6.007185 6.785050 37 H 4.427605 8.672830 11.300101 6.506795 7.189674 38 H 6.778053 10.747006 12.589003 7.901569 8.687708 39 H 7.115990 9.694359 9.672121 5.731779 7.401202 40 H 4.910689 7.321564 7.925034 3.572323 5.577185 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509107 2.598153 5.988992 6.016781 43 H 7.363401 2.559503 4.513597 5.765325 5.376940 44 H 4.115162 2.312182 6.119313 3.364116 2.073144 45 H 3.468126 3.841209 6.736670 2.722465 2.044615 46 H 4.222893 4.648064 5.540257 2.598877 5.137939 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645581 3.478847 4.927512 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373325 0.000000 9 N 9.058894 11.125135 7.617774 0.000000 10 C 1.321489 1.358154 5.688581 9.811663 0.000000 11 C 2.203812 1.321254 5.611514 11.217231 2.085850 12 C 2.428253 3.594440 3.341835 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233196 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701950 6.829588 3.157887 10.329809 6.703240 16 C 4.697467 6.389789 1.303871 8.880534 5.955004 17 C 5.975140 7.989162 2.304894 7.760507 7.295630 18 C 5.184268 7.302433 1.376094 6.856754 6.486265 19 C 8.127965 10.255587 6.472094 1.163149 8.968480 20 C 5.548388 7.778879 2.454813 5.389979 6.765632 21 C 6.433631 8.692771 3.724317 4.831485 7.614268 22 C 7.146342 9.399263 4.867690 3.508779 8.213962 23 C 7.079890 9.276820 5.075494 2.592391 8.043696 24 C 6.282642 8.422733 4.238720 3.510132 7.240188 25 C 5.466497 7.634815 2.858025 4.833092 6.560821 26 C 3.970477 4.236541 4.396730 11.259697 4.553494 27 C 4.302737 4.256870 5.161151 11.412798 4.605521 28 C 5.370638 4.787568 6.516201 12.722895 5.422546 29 C 6.071525 5.271225 7.188680 13.818818 6.119108 30 C 5.841232 5.250455 6.664542 13.701315 6.079295 31 C 4.860594 4.753972 5.332191 12.487254 5.347590 32 H 2.100277 2.150284 6.310792 9.501741 1.081547 33 H 3.231305 2.149673 6.098003 12.163910 3.146041 34 H 3.220334 4.959849 1.883495 8.088091 4.327515 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837861 8.880979 3.348658 7.721342 8.147743 37 H 6.795226 9.018891 4.065623 5.637397 8.007506 38 H 7.966396 10.206114 5.828415 3.488495 9.005253 39 H 6.557297 8.569893 4.881159 3.491465 7.384951 40 H 5.086931 7.130995 2.510435 5.649563 6.148272 41 H 4.084762 4.315100 4.907273 10.598839 4.391767 42 H 7.009725 5.978377 8.265160 14.817332 6.928564 43 H 6.645923 5.945729 7.426262 14.618494 6.865289 44 H 3.260385 3.971235 4.055448 10.893034 4.124816 45 H 2.520156 4.199225 2.741641 9.135517 3.756951 46 H 5.585002 6.840565 2.961152 9.583724 6.565429 47 H 6.613385 7.834642 3.474054 10.542411 7.680087 48 H 6.031490 6.810633 4.159029 11.274094 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158661 4.731515 4.782192 3.914760 4.692837 18 C 6.609504 4.329699 4.227930 3.662466 4.346791 19 C 10.259314 8.881903 8.854028 8.890795 9.230503 20 C 7.305629 5.296644 5.227194 4.916819 5.465515 21 C 8.280696 6.320732 6.463674 6.130272 6.765418 22 C 9.149067 7.396788 7.524681 7.324620 7.873632 23 C 9.148680 7.595588 7.557667 7.515908 7.905023 24 C 8.275246 6.769635 6.534990 6.570471 6.833010 25 C 7.311244 5.579248 5.285943 5.210500 5.525368 26 C 3.187475 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699756 29 C 4.498676 5.047432 4.346545 5.135824 5.140765 30 C 4.214215 4.366171 3.844328 4.425914 4.669254 31 C 3.565258 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591206 7.548028 33 H 1.080685 2.849640 3.519118 4.804051 5.818806 34 H 4.338185 2.656877 1.921419 2.480038 3.058313 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077963 5.685121 5.841082 4.953382 5.698567 37 H 8.522950 6.465622 6.754547 6.299399 7.053924 38 H 9.981542 8.251854 8.484849 8.258925 8.859731 39 H 8.529381 7.239238 6.882668 7.046281 7.166823 40 H 6.775811 5.112821 4.579418 4.582287 4.737603 41 H 3.843124 3.799799 2.721869 3.875350 3.838895 42 H 5.323020 6.092463 5.430839 6.189788 6.112515 43 H 4.883188 5.049012 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815838 4.229577 45 H 3.311111 1.091196 2.181942 2.750390 4.185519 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207846 6.707902 27 C 4.869646 7.216408 6.519829 10.428449 7.313933 28 C 6.130063 8.517351 7.879109 11.761413 8.698706 29 C 6.577018 8.976597 8.525819 12.817243 9.498398 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410095 7.713691 32 H 6.742784 7.899974 7.000942 8.754361 7.067406 33 H 5.678765 7.567948 7.152585 11.175944 7.999194 34 H 2.422469 4.141952 3.118421 7.025000 3.714022 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747238 2.727793 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048182 9.605934 13.832883 10.571234 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364405 5.084675 4.956135 9.801099 6.064947 45 H 2.554752 3.868038 3.482117 8.045065 4.412431 46 H 2.756353 4.800020 4.171414 8.521415 5.053214 47 H 2.703748 4.533897 4.422268 9.434099 5.598107 48 H 3.435149 5.727508 5.398276 10.192255 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953858 7.854225 6.653589 27 C 8.631972 9.526704 9.276599 8.065690 6.996282 28 C 10.018287 10.911252 10.636136 9.404693 8.362119 29 C 10.782683 11.776751 11.628587 10.451175 9.325315 30 C 10.267721 11.364904 11.380585 10.295874 9.077237 31 C 8.911593 10.035211 10.113274 9.079625 7.826267 32 H 7.823569 8.251861 7.974952 7.226929 6.743101 33 H 9.005264 9.959606 10.014578 9.120689 8.074663 34 H 5.036440 5.925840 5.772512 4.664964 3.476277 35 H 6.797585 8.063925 8.384218 7.524795 6.151427 36 H 2.939953 4.261300 5.278578 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180962 8.959409 8.577512 7.315495 6.349728 42 H 11.861390 12.843082 12.665591 11.468476 10.366055 43 H 11.001885 12.151929 12.250625 11.211187 9.959049 44 H 7.010640 8.165495 8.485958 7.726753 6.498278 45 H 5.331499 6.429972 6.739190 6.040891 4.859236 46 H 6.417607 7.396499 7.258849 6.092121 4.864805 47 H 6.812388 7.961401 8.093385 7.110757 5.799134 48 H 7.819728 8.912244 8.891411 7.766874 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430772 6.214702 7.003707 7.075293 33 H 3.018904 3.481520 3.849923 3.845893 3.420911 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291979 9.588567 10.018197 9.197053 37 H 8.273263 9.076834 10.449943 11.100028 10.460154 38 H 9.978317 10.545627 11.931046 12.767692 12.311535 39 H 8.080988 8.106290 9.389790 10.528989 10.516380 40 H 5.844078 6.074349 7.418294 8.428346 8.269190 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023863 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330381 3.686410 4.788434 5.494093 5.260590 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384312 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429092 4.954915 4.911319 0.000000 35 H 2.820580 7.100367 4.726618 3.485011 0.000000 36 H 7.826837 8.702824 8.494192 5.181382 5.218364 37 H 9.080474 8.285130 9.183375 5.565421 6.814446 38 H 10.967227 8.999745 10.797589 6.948141 8.936908 39 H 9.378617 7.280335 9.397977 4.963873 8.061431 40 H 7.076258 6.399040 7.495896 2.707361 5.603928 41 H 3.371094 5.068171 4.058591 3.174317 4.530463 42 H 3.392060 7.764015 4.608196 6.933762 6.070016 43 H 2.137565 7.881420 3.954689 6.553470 4.571054 44 H 2.792005 5.162236 2.694246 3.639104 2.571643 45 H 4.094198 4.606679 3.797307 2.549807 3.052569 46 H 4.261731 7.299519 6.146604 2.623857 3.063630 47 H 4.435728 8.523279 6.748377 3.873245 2.518947 48 H 3.082649 7.767277 5.619035 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737225 9.999355 7.254166 5.385821 42 H 11.086353 12.184569 13.838439 11.504230 9.449551 43 H 9.710700 11.110915 13.067726 11.483649 9.191324 44 H 5.971075 7.013195 8.966921 8.252852 6.073568 45 H 4.767257 5.424382 7.242445 6.626211 4.571443 46 H 5.816234 6.863618 8.427882 6.311740 3.970345 47 H 5.433836 7.013324 8.901902 7.516235 5.117640 48 H 6.732680 8.112855 9.909472 8.021027 5.636720 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524538 6.458490 6.095850 4.759806 4.397127 47 H 4.917695 6.928893 6.018019 4.917783 4.842365 48 H 3.562237 5.191765 4.590868 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370521018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826611432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2499 510. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 -0.000003194 -0.000002087 2 9 -0.000000470 -0.000001530 -0.000000880 3 9 0.000002310 0.000003058 0.000001456 4 8 0.000000657 0.000000848 0.000000411 5 7 -0.000001938 0.000000686 0.000001092 6 7 -0.000002492 0.000001496 0.000001335 7 7 -0.000002771 0.000002447 0.000002143 8 7 0.000000411 -0.000001026 -0.000000605 9 7 -0.000000009 0.000001692 0.000001135 10 6 -0.000002901 0.000002295 0.000002459 11 6 -0.000002663 0.000001172 0.000001543 12 6 -0.000001429 -0.000000329 0.000000134 13 6 0.000000241 -0.000000068 -0.000000105 14 6 0.000000817 -0.000001317 -0.000001069 15 6 0.000002469 -0.000001076 -0.000001300 16 6 0.000000456 -0.000001757 -0.000001155 17 6 -0.000000381 -0.000002841 -0.000001755 18 6 0.000000042 -0.000001553 -0.000001194 19 6 -0.000000006 0.000001100 0.000000782 20 6 -0.000000046 -0.000000897 -0.000000550 21 6 -0.000000850 -0.000001338 -0.000000808 22 6 -0.000000844 -0.000000691 -0.000000249 23 6 -0.000000056 0.000000469 0.000000307 24 6 0.000000736 0.000000944 0.000000362 25 6 0.000000665 0.000000288 0.000000011 26 6 0.000000572 0.000000339 0.000000103 27 6 0.000001325 0.000001520 0.000000655 28 6 0.000001638 0.000001916 0.000000892 29 6 0.000001293 0.000001198 0.000000473 30 6 0.000000592 0.000000029 -0.000000160 31 6 0.000000236 -0.000000382 -0.000000275 32 1 -0.000003106 0.000003173 0.000002850 33 1 -0.000002337 0.000000890 0.000001116 34 1 0.000000558 0.000000501 0.000000187 35 1 0.000000379 -0.000001984 -0.000001431 36 1 -0.000000797 -0.000003490 -0.000002113 37 1 -0.000001455 -0.000002239 -0.000001135 38 1 -0.000001427 -0.000001069 -0.000000348 39 1 0.000001359 0.000001817 0.000000893 40 1 0.000001337 0.000000629 0.000000132 41 1 0.000001576 0.000002105 0.000000992 42 1 0.000001558 0.000001548 0.000000649 43 1 0.000000266 -0.000000576 -0.000000452 44 1 -0.000001915 -0.000001033 -0.000000245 45 1 -0.000001797 -0.000000698 -0.000000061 46 1 0.000002862 -0.000000336 -0.000000929 47 1 0.000002888 -0.000001915 -0.000001973 48 1 0.000002787 -0.000000825 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000039 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= -4.55D-12 DEPred=-4.28D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.75410343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.240976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701041 2 9 0 -2.023376 10.794023 2.825017 3 9 0 2.453634 9.489758 0.045726 4 8 0 1.048729 8.394751 4.496551 5 7 0 1.085627 11.151008 5.101073 6 7 0 2.099159 10.864257 5.943959 7 7 0 2.720100 12.465436 4.470025 8 7 0 -0.528353 7.361659 6.474599 9 7 0 3.815259 4.274202 11.918045 10 6 0 3.051922 11.679437 5.526757 11 6 0 1.474350 12.097755 4.227892 12 6 0 -0.145479 10.401974 5.141275 13 6 0 -0.085827 9.166863 4.199560 14 6 0 -1.387691 8.318526 4.368458 15 6 0 -1.373734 7.096054 3.443588 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201462 7.295585 8.058542 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017581 4.745697 11.214967 20 6 0 0.113074 6.454864 8.663754 21 6 0 -0.089180 6.422547 10.051707 22 6 0 0.858103 5.860039 10.892433 23 6 0 2.036348 5.324093 10.351617 24 6 0 2.254299 5.358981 8.967166 25 6 0 1.297603 5.920736 8.135306 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197642 9.329748 2.026559 28 6 0 1.341938 9.809636 0.732621 29 6 0 0.382603 10.608168 0.125783 30 6 0 -0.760670 10.930801 0.851133 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711747 6.008373 33 1 0 0.825620 12.483195 3.454287 34 1 0 0.860967 7.951811 5.348072 35 1 0 -2.244080 8.951519 4.121463 36 1 0 -2.739453 7.102569 8.976081 37 1 0 -0.985670 6.857098 10.482779 38 1 0 0.698386 5.840230 11.965568 39 1 0 3.167630 4.944036 8.553194 40 1 0 1.457859 5.943436 7.062751 41 1 0 1.969174 8.714701 2.472977 42 1 0 0.530395 10.966650 -0.887193 43 1 0 -1.543316 11.551548 0.427779 44 1 0 -0.972226 11.058486 4.867399 45 1 0 -0.283423 10.075671 6.173363 46 1 0 -0.493025 6.482792 3.647100 47 1 0 -2.268687 6.487752 3.597694 48 1 0 -1.344299 7.409092 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869596 5.494336 2.822014 0.000000 6 N 5.903549 5.169916 6.066634 3.049074 1.349048 7 N 7.600612 5.291526 5.338547 4.400530 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341736 9 N 9.345730 12.620653 13.038711 8.928112 10.060440 10 C 7.186173 5.817388 5.932481 3.982872 2.080086 11 C 6.561671 3.987715 5.025053 3.737054 1.345318 12 C 4.052623 3.007532 5.792421 2.422962 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744856 3.805212 5.650136 2.943412 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307695 8.759633 4.032415 5.282367 19 C 8.185281 11.505857 12.148090 7.894877 9.063120 20 C 3.980492 7.581792 9.431819 4.690863 5.974306 21 C 4.701271 8.664638 10.770020 6.003680 6.946027 22 C 6.075833 9.885864 11.548663 6.882471 7.847673 23 C 6.760517 10.151413 11.123770 6.684768 7.900950 24 C 6.290485 9.250091 9.833369 5.536759 7.061165 25 C 4.973157 7.935805 8.917153 4.407179 6.050393 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645233 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683150 3.632075 32 H 7.976571 6.891711 6.553106 4.702680 3.121996 33 H 6.739743 3.371360 4.819687 4.225100 2.134065 34 H 4.087420 4.771102 5.746020 0.978028 3.216573 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602739 6.007183 6.785041 37 H 4.427606 8.672804 11.300079 6.506772 7.189624 38 H 6.778053 10.746986 12.588986 7.901552 8.687670 39 H 7.115988 9.694375 9.672145 5.731800 7.401241 40 H 4.910686 7.321583 7.925061 3.572354 5.577234 41 H 6.562664 4.515304 2.593638 2.245984 3.690954 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115155 2.312181 6.119311 3.364116 2.073144 45 H 3.468119 3.841209 6.736669 2.722465 2.044616 46 H 4.222895 4.648065 5.540265 2.598877 5.137940 47 H 3.519454 4.381915 6.627883 3.930628 5.937805 48 H 4.645586 3.478848 4.927516 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373327 0.000000 9 N 9.058892 11.125138 7.617773 0.000000 10 C 1.321489 1.358154 5.688583 9.811664 0.000000 11 C 2.203812 1.321254 5.611516 11.217232 2.085850 12 C 2.428253 3.594440 3.341834 9.957994 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233195 14 C 4.595767 5.837905 2.467769 10.021153 5.687490 15 C 5.701947 6.829592 3.157885 10.329807 6.703240 16 C 4.697466 6.389789 1.303871 8.880533 5.955004 17 C 5.975134 7.989154 2.304894 7.760505 7.295624 18 C 5.184264 7.302430 1.376093 6.856753 6.486262 19 C 8.127964 10.255589 6.472093 1.163149 8.968482 20 C 5.548385 7.778877 2.454813 5.389979 6.765630 21 C 6.433600 8.692740 3.724313 4.831485 7.614236 22 C 7.146315 9.399235 4.867687 3.508779 8.213934 23 C 7.079888 9.276821 5.075493 2.592391 8.043697 24 C 6.282668 8.422764 4.238722 3.510132 7.240220 25 C 5.466525 7.634847 2.858028 4.833092 6.560854 26 C 3.970472 4.236542 4.396730 11.259696 4.553491 27 C 4.302729 4.256871 5.161152 11.412798 4.605516 28 C 5.370629 4.787567 6.516202 12.722895 5.422539 29 C 6.071517 5.271222 7.188681 13.818817 6.119101 30 C 5.841227 5.250452 6.664542 13.701313 6.079290 31 C 4.860590 4.753972 5.332190 12.487252 5.347587 32 H 2.100277 2.150284 6.310794 9.501744 1.081547 33 H 3.231305 2.149673 6.098004 12.163910 3.146042 34 H 3.220333 4.959855 1.883494 8.088089 4.327518 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837853 8.880969 3.348658 7.721338 8.147735 37 H 6.795174 9.018836 4.065616 5.637398 8.007451 38 H 7.966354 10.206069 5.828411 3.488495 9.005207 39 H 6.557343 8.569948 4.881162 3.491464 7.385007 40 H 5.086987 7.131056 2.510441 5.649563 6.148335 41 H 4.084753 4.315102 4.907275 10.598839 4.391762 42 H 7.009717 5.978374 8.265161 14.817331 6.928557 43 H 6.645919 5.945726 7.426261 14.618492 6.865285 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756952 46 H 5.585000 6.840571 2.961149 9.583721 6.565431 47 H 6.613383 7.834645 3.474055 10.542411 7.680088 48 H 6.031486 6.810635 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914760 4.692840 18 C 6.609500 4.329693 4.227928 3.662465 4.346791 19 C 10.259314 8.881900 8.854026 8.890793 9.230501 20 C 7.305626 5.296639 5.227191 4.916818 5.465515 21 C 8.280666 6.320708 6.463660 6.130267 6.765421 22 C 9.149042 7.396768 7.524668 7.324615 7.873634 23 C 9.148679 7.595585 7.557665 7.515907 7.905021 24 C 8.275271 6.769650 6.535000 6.570473 6.833005 25 C 7.311271 5.579266 5.285954 5.210503 5.525362 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547436 3.557400 2.528983 3.631943 3.689083 28 C 4.179706 4.690362 3.804121 4.784726 4.699761 29 C 4.498676 5.047430 4.346545 5.135825 5.140769 30 C 4.214214 4.366169 3.844328 4.425914 4.669257 31 C 3.565259 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519123 4.804054 5.818812 34 H 4.338190 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077953 5.685114 5.841079 4.953383 5.698570 37 H 8.522899 6.465581 6.754523 6.299390 7.053928 38 H 9.981501 8.251823 8.484831 8.258919 8.859735 39 H 8.529427 7.239266 6.882686 7.046286 7.166815 40 H 6.775864 5.112858 4.579444 4.582293 4.737592 41 H 3.843128 3.799798 2.721869 3.875352 3.838899 42 H 5.323020 6.092461 5.430839 6.189789 6.112519 43 H 4.883187 5.049011 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750390 4.185518 46 H 5.977934 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869647 7.216408 6.519829 10.428448 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646729 9.046242 31 C 4.513043 6.827968 6.574226 11.410093 7.713688 32 H 6.742785 7.899969 7.000940 8.754363 7.067405 33 H 5.678764 7.567938 7.152580 11.175944 7.999191 34 H 2.422469 4.141950 3.118418 7.024998 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694020 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747243 2.727791 4.584772 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680695 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545657 9.826042 44 H 3.364403 5.084667 4.956130 9.801096 6.064943 45 H 2.554750 3.868029 3.482111 8.045062 4.412426 46 H 2.756352 4.800022 4.171414 8.521412 5.053212 47 H 2.703750 4.533904 4.422271 9.434099 5.598109 48 H 3.435150 5.727511 5.398276 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953857 7.854235 6.653600 27 C 8.631959 9.526693 9.276598 8.065701 6.996295 28 C 10.018275 10.911241 10.636135 9.404704 8.362132 29 C 10.782670 11.776739 11.628586 10.451185 9.325326 30 C 10.267707 11.364891 11.380583 10.295883 9.077247 31 C 8.911579 10.035198 10.113271 9.079634 7.826277 32 H 7.823537 8.251831 7.974954 7.226964 6.743137 33 H 9.005236 9.959582 10.014578 9.120712 8.074688 34 H 5.036428 5.925829 5.772510 4.664974 3.476289 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939957 4.261302 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180950 8.959398 8.577512 7.315508 6.349742 42 H 11.861377 12.843070 12.665590 11.468487 10.366067 43 H 11.001871 12.151917 12.250622 11.211196 9.959058 44 H 7.010617 8.165476 8.485955 7.726766 6.498294 45 H 5.331473 6.429950 6.739187 6.040906 4.859254 46 H 6.417609 7.396500 7.258847 6.092113 4.864797 47 H 6.812399 7.961410 8.093386 7.110749 5.799125 48 H 7.819728 8.912244 8.891408 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003699 7.075287 33 H 3.018911 3.481528 3.849931 3.845898 3.420915 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273239 9.076812 10.449920 11.100004 10.460129 38 H 9.978299 10.545610 11.931028 12.767673 12.311516 39 H 8.081007 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074376 7.418320 8.428370 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023861 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330384 3.686416 4.788441 5.494100 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429093 4.954918 4.911326 0.000000 35 H 2.820579 7.100367 4.726619 3.485012 0.000000 36 H 7.826834 8.702817 8.494181 5.181379 5.218364 37 H 9.080449 8.285074 9.183325 5.565401 6.814436 38 H 10.967208 8.999696 10.797550 6.948126 8.936901 39 H 9.378635 7.280397 9.398020 4.963890 8.061437 40 H 7.076279 6.399106 7.495945 2.707392 5.603935 41 H 3.371094 5.068164 4.058600 3.174319 4.530464 42 H 3.392060 7.764006 4.608201 6.933763 6.070017 43 H 2.137565 7.881415 3.954690 6.553470 4.571053 44 H 2.792003 5.162236 2.694241 3.639104 2.571643 45 H 4.094197 4.606681 3.797305 2.549807 3.052570 46 H 4.261734 7.299519 6.146613 2.623856 3.063630 47 H 4.435729 8.523279 6.748381 3.873245 2.518946 48 H 3.082651 7.767274 5.619041 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325113 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737204 9.999339 7.254189 5.385850 42 H 11.086352 12.184545 13.838420 11.504251 9.449575 43 H 9.710697 11.110890 13.067707 11.483667 9.191345 44 H 5.971067 7.013155 8.966891 8.252878 6.073600 45 H 4.767248 5.424337 7.242413 6.626239 4.571481 46 H 5.816236 6.863623 8.427885 6.311729 3.970330 47 H 5.433844 7.013341 8.901916 7.516221 5.117620 48 H 6.732684 8.112857 9.909473 8.021020 5.636712 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503275 0.000000 45 H 4.540847 7.162931 6.064427 1.773673 0.000000 46 H 3.524544 6.458497 6.095854 4.759806 4.397126 47 H 4.917699 6.928896 6.018020 4.917782 4.842366 48 H 3.562239 5.191769 4.590871 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372764529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828854832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000023 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000003256 -0.000002041 2 9 -0.000000491 -0.000001504 -0.000000893 3 9 0.000002325 0.000003047 0.000001470 4 8 0.000000727 0.000000828 0.000000390 5 7 -0.000002358 0.000000752 0.000001002 6 7 -0.000002238 0.000001445 0.000001757 7 7 -0.000003019 0.000002209 0.000002437 8 7 0.000000470 -0.000000924 -0.000000982 9 7 -0.000000012 0.000001665 0.000001139 10 6 -0.000002764 0.000002528 0.000002024 11 6 -0.000002201 0.000001377 0.000001291 12 6 -0.000001504 -0.000000347 0.000000108 13 6 0.000000037 -0.000000160 -0.000000084 14 6 0.000000844 -0.000001235 -0.000001049 15 6 0.000002412 -0.000001100 -0.000001338 16 6 0.000000293 -0.000001688 -0.000001317 17 6 -0.000000483 -0.000002775 -0.000001771 18 6 -0.000000169 -0.000001626 -0.000000807 19 6 -0.000000135 0.000001228 0.000000662 20 6 -0.000000043 -0.000000874 -0.000000639 21 6 -0.000000799 -0.000001422 -0.000000545 22 6 -0.000000807 -0.000000736 -0.000000288 23 6 0.000000025 0.000000406 0.000000322 24 6 0.000000766 0.000000933 0.000000568 25 6 0.000000837 0.000000260 -0.000000007 26 6 0.000000618 0.000000307 0.000000087 27 6 0.000001304 0.000001484 0.000000697 28 6 0.000001624 0.000001945 0.000000800 29 6 0.000001285 0.000001178 0.000000506 30 6 0.000000564 0.000000027 -0.000000105 31 6 0.000000229 -0.000000350 -0.000000391 32 1 -0.000003206 0.000003122 0.000002864 33 1 -0.000002344 0.000000864 0.000001165 34 1 0.000000600 0.000000484 0.000000163 35 1 0.000000441 -0.000002013 -0.000001411 36 1 -0.000000816 -0.000003478 -0.000002126 37 1 -0.000001491 -0.000002284 -0.000001138 38 1 -0.000001455 -0.000001102 -0.000000407 39 1 0.000001345 0.000001879 0.000000885 40 1 0.000001360 0.000000669 0.000000064 41 1 0.000001602 0.000002083 0.000001021 42 1 0.000001564 0.000001545 0.000000649 43 1 0.000000275 -0.000000580 -0.000000435 44 1 -0.000001890 -0.000001029 -0.000000181 45 1 -0.000001797 -0.000000718 -0.000000000 46 1 0.000002901 -0.000000350 -0.000000924 47 1 0.000002919 -0.000001890 -0.000001964 48 1 0.000002790 -0.000000822 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 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= 6.82D-12 DEPred=-9.24D-12 R=-7.38D-01 Trust test=-7.38D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.68913309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 -0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.239424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980039 6.701045 2 9 0 -2.023375 10.794029 2.825017 3 9 0 2.453626 9.489740 0.045721 4 8 0 1.048727 8.394754 4.496552 5 7 0 1.085633 11.151010 5.101071 6 7 0 2.099161 10.864262 5.943962 7 7 0 2.720115 12.465424 4.470016 8 7 0 -0.528353 7.361666 6.474603 9 7 0 3.815260 4.274200 11.918044 10 6 0 3.051929 11.679432 5.526755 11 6 0 1.474364 12.097747 4.227882 12 6 0 -0.145476 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199561 14 6 0 -1.387693 8.318533 4.368463 15 6 0 -1.373741 7.096060 3.443593 16 6 0 -1.518342 7.871267 5.796141 17 6 0 -2.201463 7.295587 8.058545 18 6 0 -0.887476 7.036882 7.762694 19 6 0 3.017583 4.745697 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089199 6.422508 10.051706 22 6 0 0.858085 5.860000 10.892430 23 6 0 2.036349 5.324093 10.351617 24 6 0 2.254319 5.359021 8.967171 25 6 0 1.297622 5.920775 8.135311 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197637 9.329741 2.026557 28 6 0 1.341932 9.809624 0.732617 29 6 0 0.382598 10.608158 0.125778 30 6 0 -0.760672 10.930797 0.851129 31 6 0 -0.902509 10.449402 2.143534 32 1 0 4.019784 11.711742 6.008374 33 1 0 0.825638 12.483185 3.454272 34 1 0 0.860966 7.951815 5.348074 35 1 0 -2.244081 8.951528 4.121469 36 1 0 -2.739457 7.102569 8.976083 37 1 0 -0.985705 6.857027 10.482778 38 1 0 0.698353 5.840159 11.965563 39 1 0 3.167664 4.944107 8.553200 40 1 0 1.457891 5.943505 7.062759 41 1 0 1.969168 8.714693 2.472975 42 1 0 0.530390 10.966636 -0.887199 43 1 0 -1.543316 11.551546 0.427775 44 1 0 -0.972222 11.058495 4.867398 45 1 0 -0.283421 10.075679 6.173362 46 1 0 -0.493031 6.482798 3.647102 47 1 0 -2.268693 6.487759 3.597703 48 1 0 -1.344310 7.409098 2.396677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794020 0.000000 5 N 5.410561 3.869598 5.494341 2.822012 0.000000 6 N 5.903552 5.169918 6.066646 3.049077 1.349048 7 N 7.600618 5.291529 5.338548 4.400522 2.190307 8 N 2.553942 5.228354 7.399420 2.732607 4.341736 9 N 9.345732 12.620657 13.038710 8.928113 10.060442 10 C 7.186177 5.817391 5.932491 3.982869 2.080086 11 C 6.561679 3.987717 5.025050 3.737045 1.345318 12 C 4.052629 3.007532 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805212 5.650130 2.943413 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245058 17 C 1.715362 6.297669 9.523104 4.945675 5.866510 18 C 2.542094 6.307700 8.759632 4.032417 5.282372 19 C 8.185283 11.505861 12.148088 7.894878 9.063122 20 C 3.980493 7.581796 9.431818 4.690865 5.974310 21 C 4.701271 8.664656 10.770032 6.003696 6.946060 22 C 6.075834 9.885880 11.548674 6.882484 7.847701 23 C 6.760519 10.151417 11.123769 6.684769 7.900953 24 C 6.290487 9.250083 9.833353 5.536746 7.061140 25 C 4.973159 7.935795 8.917137 4.407163 6.050364 26 C 5.253351 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031753 4.576942 29 C 7.845740 3.620655 2.355084 4.944345 5.053958 30 C 6.922780 2.347202 3.613452 4.795263 4.638894 31 C 5.590268 1.356292 4.072519 3.683150 3.632078 32 H 7.976573 6.891714 6.553119 4.702679 3.121997 33 H 6.739754 3.371362 4.819676 4.225089 2.134065 34 H 4.087421 4.771103 5.746018 0.978028 3.216572 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209387 10.602738 6.007185 6.785050 37 H 4.427606 8.672835 11.300103 6.506798 7.189681 38 H 6.778053 10.747009 12.589005 7.901572 8.687714 39 H 7.115990 9.694357 9.672116 5.731776 7.401196 40 H 4.910690 7.321561 7.925029 3.572318 5.577177 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884603 4.509107 2.598153 5.988992 6.016782 43 H 7.363401 2.559503 4.513597 5.765325 5.376941 44 H 4.115163 2.312182 6.119313 3.364116 2.073144 45 H 3.468125 3.841209 6.736671 2.722465 2.044615 46 H 4.222893 4.648063 5.540256 2.598877 5.137939 47 H 3.519447 4.381916 6.627878 3.930628 5.937805 48 H 4.645581 3.478846 4.927512 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410622 6.373324 0.000000 9 N 9.058894 11.125134 7.617774 0.000000 10 C 1.321489 1.358153 5.688580 9.811662 0.000000 11 C 2.203812 1.321254 5.611514 11.217231 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233196 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701950 6.829588 3.157887 10.329808 6.703239 16 C 4.697467 6.389789 1.303871 8.880534 5.955003 17 C 5.975138 7.989161 2.304894 7.760507 7.295629 18 C 5.184267 7.302432 1.376094 6.856754 6.486264 19 C 8.127965 10.255585 6.472094 1.163149 8.968479 20 C 5.548388 7.778878 2.454813 5.389979 6.765631 21 C 6.433634 8.692775 3.724317 4.831485 7.614271 22 C 7.146345 9.399266 4.867691 3.508778 8.213965 23 C 7.079889 9.276819 5.075494 2.592391 8.043695 24 C 6.282638 8.422727 4.238720 3.510132 7.240183 25 C 5.466492 7.634809 2.858024 4.833092 6.560815 26 C 3.970479 4.236542 4.396730 11.259697 4.553495 27 C 4.302739 4.256870 5.161150 11.412798 4.605522 28 C 5.370640 4.787568 6.516200 12.722894 5.422548 29 C 6.071527 5.271226 7.188680 13.818818 6.119110 30 C 5.841234 5.250457 6.664542 13.701315 6.079297 31 C 4.860595 4.753974 5.332191 12.487254 5.347592 32 H 2.100277 2.150284 6.310791 9.501739 1.081547 33 H 3.231305 2.149673 6.098003 12.163910 3.146041 34 H 3.220334 4.959847 1.883495 8.088091 4.327514 35 H 5.083679 6.091978 3.317924 10.926097 6.120786 36 H 6.837859 8.880978 3.348658 7.721342 8.147742 37 H 6.795232 9.018898 4.065624 5.637397 8.007512 38 H 7.966401 10.206120 5.828416 3.488495 9.005258 39 H 6.557290 8.569884 4.881158 3.491465 7.384942 40 H 5.086922 7.130985 2.510434 5.649563 6.148262 41 H 4.084764 4.315099 4.907272 10.598838 4.391767 42 H 7.009728 5.978379 8.265160 14.817331 6.928567 43 H 6.645925 5.945732 7.426262 14.618494 6.865292 44 H 3.260385 3.971236 4.055449 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585003 6.840564 2.961152 9.583724 6.565429 47 H 6.613385 7.834642 3.474054 10.542410 7.680087 48 H 6.031491 6.810633 4.159029 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808931 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952646 2.505942 1.501793 2.481197 17 C 7.158661 4.731515 4.782192 3.914761 4.692837 18 C 6.609504 4.329700 4.227931 3.662466 4.346791 19 C 10.259314 8.881905 8.854028 8.890794 9.230502 20 C 7.305629 5.296645 5.227194 4.916819 5.465515 21 C 8.280700 6.320737 6.463677 6.130273 6.765418 22 C 9.149071 7.396792 7.524682 7.324620 7.873631 23 C 9.148680 7.595589 7.557668 7.515908 7.905023 24 C 8.275241 6.769634 6.534989 6.570470 6.833010 25 C 7.311239 5.579246 5.285941 5.210499 5.525368 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547431 3.557402 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784724 4.699756 29 C 4.498676 5.047432 4.346545 5.135824 5.140764 30 C 4.214216 4.366171 3.844328 4.425914 4.669253 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591205 7.548028 33 H 1.080685 2.849640 3.519117 4.804051 5.818805 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077963 5.685122 5.841081 4.953382 5.698567 37 H 8.522958 6.465629 6.754551 6.299401 7.053923 38 H 9.981548 8.251859 8.484852 8.258926 8.859730 39 H 8.529373 7.239235 6.882666 7.046280 7.166823 40 H 6.775802 5.112817 4.579414 4.582286 4.737604 41 H 3.843122 3.799799 2.721869 3.875350 3.838895 42 H 5.323021 6.092463 5.430840 6.189787 6.112514 43 H 4.883190 5.049012 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193161 2.815838 4.229578 45 H 3.311111 1.091196 2.181942 2.750390 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610853 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717116 3.032593 2.500855 3.717117 1.402984 22 C 5.971999 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424432 25 C 4.147986 3.760265 2.481771 3.717977 1.402734 26 C 3.850562 6.217653 5.717386 10.207846 6.707902 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517351 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498398 30 C 5.864122 8.199846 7.934002 12.646730 9.046244 31 C 4.513044 6.827971 6.574229 11.410095 7.713691 32 H 6.742783 7.899971 7.000940 8.754359 7.067404 33 H 5.678765 7.567949 7.152585 11.175944 7.999195 34 H 2.422469 4.141952 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611426 2.941767 37 H 4.824619 2.747237 2.727793 4.584770 2.162842 38 H 6.863009 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882318 4.631282 2.673367 3.409566 40 H 3.765442 4.026238 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048182 9.605934 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545659 9.826045 44 H 3.364406 5.084676 4.956137 9.801101 6.064949 45 H 2.554752 3.868038 3.482119 8.045067 4.412433 46 H 2.756353 4.800021 4.171414 8.521415 5.053213 47 H 2.703748 4.533896 4.422267 9.434097 5.598106 48 H 3.435149 5.727508 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401935 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970264 9.002744 8.953858 7.854223 6.653587 27 C 8.631973 9.526705 9.276598 8.065687 6.996279 28 C 10.018289 10.911253 10.636135 9.404690 8.362117 29 C 10.782685 11.776753 11.628586 10.451172 9.325312 30 C 10.267724 11.364906 11.380585 10.295872 9.077235 31 C 8.911596 10.035213 10.113274 9.079624 7.826266 32 H 7.823571 8.251863 7.974950 7.226923 6.743095 33 H 9.005269 9.959610 10.014579 9.120685 8.074659 34 H 5.036442 5.925841 5.772512 4.664963 3.476275 35 H 6.797586 8.063926 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289408 4.289701 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180963 8.959409 8.577510 7.315492 6.349725 42 H 11.861392 12.843083 12.665591 11.468473 10.366052 43 H 11.001888 12.151932 12.250625 11.211185 9.959047 44 H 7.010645 8.165500 8.485960 7.726752 6.498277 45 H 5.331504 6.429976 6.739193 6.040890 4.859235 46 H 6.417606 7.396498 7.258849 6.092121 4.864805 47 H 6.812386 7.961399 8.093384 7.110757 5.799134 48 H 7.819727 8.912243 8.891411 7.766874 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430774 6.214705 7.003710 7.075295 33 H 3.018903 3.481517 3.849921 3.845892 3.420912 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271947 8.291979 9.588567 10.018197 9.197053 37 H 8.273267 9.076837 10.449946 11.100031 10.460158 38 H 9.978320 10.545629 11.931048 12.767694 12.311538 39 H 8.080985 8.106285 9.389786 10.528984 10.516377 40 H 5.844074 6.074344 7.418290 8.428342 8.269186 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023863 45 H 3.453019 4.466089 5.684564 6.107404 5.411576 46 H 3.330380 3.686409 4.788433 5.494092 5.260588 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954914 4.911318 0.000000 35 H 2.820580 7.100366 4.726619 3.485011 0.000000 36 H 7.826838 8.702822 8.494193 5.181381 5.218364 37 H 9.080478 8.285136 9.183383 5.565424 6.814448 38 H 10.967230 8.999749 10.797595 6.948143 8.936909 39 H 9.378614 7.280325 9.397971 4.963870 8.061430 40 H 7.076254 6.399029 7.495888 2.707356 5.603926 41 H 3.371094 5.068172 4.058588 3.174317 4.530463 42 H 3.392060 7.764018 4.608195 6.933762 6.070017 43 H 2.137565 7.881423 3.954691 6.553470 4.571054 44 H 2.792005 5.162236 2.694247 3.639105 2.571643 45 H 4.094198 4.606679 3.797308 2.549807 3.052568 46 H 4.261730 7.299518 6.146602 2.623857 3.063630 47 H 4.435728 8.523278 6.748377 3.873245 2.518947 48 H 3.082648 7.767278 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325096 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303322 4.963165 4.306347 0.000000 40 H 4.756256 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737228 9.999357 7.254161 5.385815 42 H 11.086353 12.184573 13.838441 11.504226 9.449547 43 H 9.710700 11.110919 13.067730 11.483646 9.191321 44 H 5.971076 7.013203 8.966927 8.252850 6.073564 45 H 4.767257 5.424389 7.242451 6.626209 4.571439 46 H 5.816234 6.863618 8.427881 6.311740 3.970346 47 H 5.433836 7.013321 8.901900 7.516235 5.117642 48 H 6.732680 8.112855 9.909471 8.021027 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524537 6.458489 6.095849 4.759806 4.397127 47 H 4.917694 6.928892 6.018019 4.917783 4.842365 48 H 3.562238 5.191764 4.590866 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0370421778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9826512206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003188 -0.000002118 2 9 -0.000000424 -0.000001543 -0.000000898 3 9 0.000002315 0.000003058 0.000001443 4 8 0.000000640 0.000000874 0.000000375 5 7 -0.000001883 0.000000776 0.000000994 6 7 -0.000002450 0.000001445 0.000001378 7 7 -0.000002855 0.000002422 0.000002071 8 7 0.000000420 -0.000001061 -0.000000520 9 7 -0.000000005 0.000001698 0.000001138 10 6 -0.000002923 0.000002281 0.000002527 11 6 -0.000002668 0.000001208 0.000001565 12 6 -0.000001467 -0.000000389 0.000000129 13 6 0.000000308 -0.000000033 -0.000000126 14 6 0.000000810 -0.000001364 -0.000001047 15 6 0.000002490 -0.000001062 -0.000001290 16 6 0.000000414 -0.000001724 -0.000001144 17 6 -0.000000353 -0.000002854 -0.000001782 18 6 0.000000083 -0.000001547 -0.000001216 19 6 -0.000000013 0.000001090 0.000000775 20 6 -0.000000053 -0.000000894 -0.000000544 21 6 -0.000000848 -0.000001329 -0.000000850 22 6 -0.000000809 -0.000000705 -0.000000266 23 6 -0.000000079 0.000000487 0.000000305 24 6 0.000000717 0.000000954 0.000000356 25 6 0.000000660 0.000000273 0.000000038 26 6 0.000000565 0.000000363 0.000000073 27 6 0.000001319 0.000001531 0.000000650 28 6 0.000001650 0.000001888 0.000000943 29 6 0.000001292 0.000001214 0.000000455 30 6 0.000000588 0.000000027 -0.000000148 31 6 0.000000210 -0.000000392 -0.000000220 32 1 -0.000003095 0.000003175 0.000002850 33 1 -0.000002317 0.000000867 0.000001142 34 1 0.000000531 0.000000488 0.000000225 35 1 0.000000373 -0.000001978 -0.000001436 36 1 -0.000000795 -0.000003500 -0.000002096 37 1 -0.000001467 -0.000002235 -0.000001137 38 1 -0.000001436 -0.000001073 -0.000000344 39 1 0.000001359 0.000001824 0.000000895 40 1 0.000001336 0.000000639 0.000000133 41 1 0.000001562 0.000002113 0.000000982 42 1 0.000001556 0.000001551 0.000000639 43 1 0.000000264 -0.000000573 -0.000000458 44 1 -0.000001914 -0.000001033 -0.000000257 45 1 -0.000001788 -0.000000689 -0.000000045 46 1 0.000002851 -0.000000332 -0.000000931 47 1 0.000002882 -0.000001921 -0.000001975 48 1 0.000002787 -0.000000827 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003500 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000043 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= -4.46D-11 DEPred=-1.24D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.58203951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.160314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980035 6.701041 2 9 0 -2.023376 10.794025 2.825018 3 9 0 2.453632 9.489754 0.045725 4 8 0 1.048729 8.394751 4.496551 5 7 0 1.085629 11.151008 5.101073 6 7 0 2.099161 10.864258 5.943959 7 7 0 2.720103 12.465434 4.470023 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815259 4.274202 11.918046 10 6 0 3.051924 11.679436 5.526755 11 6 0 1.474353 12.097754 4.227890 12 6 0 -0.145478 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199560 14 6 0 -1.387691 8.318527 4.368459 15 6 0 -1.373735 7.096055 3.443589 16 6 0 -1.518341 7.871261 5.796138 17 6 0 -2.201462 7.295585 8.058543 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017581 4.745698 11.214968 20 6 0 0.113073 6.454864 8.663755 21 6 0 -0.089184 6.422539 10.051706 22 6 0 0.858099 5.860031 10.892432 23 6 0 2.036348 5.324093 10.351617 24 6 0 2.254303 5.358989 8.967167 25 6 0 1.297607 5.920743 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026558 28 6 0 1.341937 9.809634 0.732620 29 6 0 0.382601 10.608167 0.125782 30 6 0 -0.760671 10.930801 0.851133 31 6 0 -0.902508 10.449402 2.143536 32 1 0 4.019780 11.711746 6.008372 33 1 0 0.825623 12.483194 3.454284 34 1 0 0.860967 7.951811 5.348072 35 1 0 -2.244080 8.951521 4.121464 36 1 0 -2.739454 7.102568 8.976081 37 1 0 -0.985678 6.857084 10.482779 38 1 0 0.698378 5.840216 11.965567 39 1 0 3.167637 4.944051 8.553196 40 1 0 1.457865 5.943450 7.062753 41 1 0 1.969173 8.714699 2.472975 42 1 0 0.530393 10.966648 -0.887194 43 1 0 -1.543316 11.551549 0.427779 44 1 0 -0.972225 11.058488 4.867400 45 1 0 -0.283421 10.075672 6.173363 46 1 0 -0.493026 6.482793 3.647100 47 1 0 -2.268688 6.487753 3.597696 48 1 0 -1.344301 7.409093 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625047 4.241269 4.794022 0.000000 5 N 5.410557 3.869596 5.494337 2.822013 0.000000 6 N 5.903550 5.169916 6.066636 3.049075 1.349048 7 N 7.600614 5.291525 5.338548 4.400529 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341736 9 N 9.345730 12.620653 13.038712 8.928112 10.060440 10 C 7.186174 5.817388 5.932483 3.982871 2.080086 11 C 6.561673 3.987714 5.025053 3.737052 1.345318 12 C 4.052624 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744855 3.805213 5.650134 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945674 5.866505 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505857 12.148090 7.894877 9.063121 20 C 3.980492 7.581792 9.431819 4.690863 5.974307 21 C 4.701271 8.664641 10.770023 6.003683 6.946033 22 C 6.075833 9.885867 11.548666 6.882473 7.847678 23 C 6.760517 10.151414 11.123771 6.684768 7.900951 24 C 6.290485 9.250089 9.833366 5.536756 7.061160 25 C 4.973157 7.935803 8.917151 4.407176 6.050387 26 C 5.253350 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645233 3.575218 28 C 7.601750 4.083195 1.345368 4.031754 4.576938 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356291 4.072519 3.683151 3.632075 32 H 7.976572 6.891711 6.553108 4.702680 3.121996 33 H 6.739745 3.371359 4.819686 4.225098 2.134065 34 H 4.087421 4.771102 5.746020 0.978028 3.216573 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209383 10.602739 6.007184 6.785044 37 H 4.427605 8.672809 11.300084 6.506777 7.189636 38 H 6.778053 10.746990 12.588990 7.901556 8.687678 39 H 7.115988 9.694371 9.672140 5.731795 7.401232 40 H 4.910687 7.321578 7.925056 3.572347 5.577223 41 H 6.562664 4.515304 2.593638 2.245984 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376938 44 H 4.115156 2.312181 6.119312 3.364116 2.073144 45 H 3.468121 3.841209 6.736669 2.722465 2.044615 46 H 4.222894 4.648065 5.540263 2.598877 5.137940 47 H 3.519452 4.381915 6.627881 3.930628 5.937805 48 H 4.645584 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373327 0.000000 9 N 9.058893 11.125138 7.617773 0.000000 10 C 1.321489 1.358154 5.688583 9.811664 0.000000 11 C 2.203812 1.321254 5.611516 11.217232 2.085850 12 C 2.428253 3.594440 3.341835 9.957994 3.464662 13 C 3.270817 4.339004 2.937753 9.936378 4.233195 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157886 10.329807 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975136 7.989156 2.304894 7.760505 7.295626 18 C 5.184266 7.302431 1.376093 6.856753 6.486263 19 C 8.127964 10.255589 6.472093 1.163149 8.968482 20 C 5.548386 7.778878 2.454813 5.389979 6.765631 21 C 6.433608 8.692748 3.724313 4.831485 7.614244 22 C 7.146321 9.399242 4.867688 3.508779 8.213941 23 C 7.079888 9.276822 5.075493 2.592391 8.043697 24 C 6.282662 8.422757 4.238721 3.510132 7.240213 25 C 5.466519 7.634840 2.858027 4.833092 6.560847 26 C 3.970473 4.236542 4.396730 11.259696 4.553491 27 C 4.302731 4.256871 5.161152 11.412798 4.605517 28 C 5.370630 4.787567 6.516202 12.722895 5.422541 29 C 6.071519 5.271222 7.188681 13.818818 6.119102 30 C 5.841228 5.250452 6.664542 13.701314 6.079291 31 C 4.860590 4.753971 5.332191 12.487252 5.347588 32 H 2.100277 2.150284 6.310794 9.501744 1.081547 33 H 3.231305 2.149673 6.098004 12.163910 3.146042 34 H 3.220334 4.959854 1.883494 8.088090 4.327517 35 H 5.083679 6.091978 3.317924 10.926096 6.120786 36 H 6.837856 8.880972 3.348658 7.721339 8.147738 37 H 6.795186 9.018849 4.065617 5.637398 8.007464 38 H 7.966364 10.206080 5.828412 3.488495 9.005218 39 H 6.557333 8.569936 4.881162 3.491464 7.384995 40 H 5.086974 7.131043 2.510440 5.649563 6.148321 41 H 4.084755 4.315102 4.907274 10.598839 4.391763 42 H 7.009719 5.978374 8.265161 14.817332 6.928559 43 H 6.645919 5.945726 7.426261 14.618492 6.865285 44 H 3.260386 3.971233 4.055446 10.893031 4.124815 45 H 2.520157 4.199225 2.741641 9.135514 3.756952 46 H 5.585000 6.840570 2.961150 9.583722 6.565430 47 H 6.613384 7.834645 3.474055 10.542411 7.680088 48 H 6.031486 6.810635 4.159027 11.274091 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410994 2.952644 2.505941 1.501793 2.481197 17 C 7.158655 4.731509 4.782190 3.914760 4.692839 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259314 8.881901 8.854026 8.890793 9.230502 20 C 7.305627 5.296640 5.227192 4.916818 5.465515 21 C 8.280673 6.320713 6.463663 6.130268 6.765420 22 C 9.149048 7.396772 7.524671 7.324616 7.873634 23 C 9.148680 7.595585 7.557666 7.515907 7.905022 24 C 8.275266 6.769646 6.534998 6.570472 6.833007 25 C 7.311265 5.579261 5.285952 5.210502 5.525364 26 C 3.187477 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179706 4.690363 3.804121 4.784725 4.699759 29 C 4.498676 5.047430 4.346545 5.135825 5.140768 30 C 4.214214 4.366170 3.844328 4.425914 4.669256 31 C 3.565258 3.092213 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849639 3.519122 4.804053 5.818810 34 H 4.338190 2.656877 1.921419 2.480037 3.058311 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077956 5.685116 5.841079 4.953382 5.698569 37 H 8.522910 6.465590 6.754528 6.299392 7.053927 38 H 9.981510 8.251830 8.484835 8.258920 8.859734 39 H 8.529417 7.239259 6.882682 7.046285 7.166817 40 H 6.775852 5.112850 4.579438 4.582292 4.737595 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323020 6.092462 5.430839 6.189788 6.112518 43 H 4.883186 5.049011 4.694394 5.099570 5.382870 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032594 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717384 10.207845 6.707900 27 C 4.869647 7.216408 6.519829 10.428449 7.313933 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.934000 12.646729 9.046242 31 C 4.513043 6.827968 6.574226 11.410093 7.713689 32 H 6.742785 7.899971 7.000941 8.754363 7.067406 33 H 5.678764 7.567940 7.152581 11.175944 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694020 36 H 3.491997 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747242 2.727791 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762131 8.637900 13.545657 9.826043 44 H 3.364403 5.084668 4.956131 9.801096 6.064943 45 H 2.554751 3.868031 3.482113 8.045062 4.412427 46 H 2.756352 4.800022 4.171414 8.521413 5.053213 47 H 2.703750 4.533902 4.422270 9.434099 5.598109 48 H 3.435149 5.727511 5.398276 10.192252 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953857 7.854233 6.653598 27 C 8.631962 9.526696 9.276599 8.065699 6.996292 28 C 10.018278 10.911244 10.636136 9.404702 8.362130 29 C 10.782673 11.776742 11.628586 10.451183 9.325324 30 C 10.267710 11.364894 11.380584 10.295881 9.077245 31 C 8.911582 10.035201 10.113272 9.079632 7.826275 32 H 7.823545 8.251839 7.974954 7.226957 6.743129 33 H 9.005242 9.959587 10.014578 9.120707 8.074682 34 H 5.036431 5.925832 5.772511 4.664972 3.476287 35 H 6.797580 8.063922 8.384217 7.524797 6.151430 36 H 2.939956 4.261302 5.278575 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315505 6.349739 42 H 11.861380 12.843073 12.665591 11.468485 10.366065 43 H 11.001874 12.151919 12.250623 11.211194 9.959056 44 H 7.010622 8.165479 8.485955 7.726763 6.498290 45 H 5.331478 6.429955 6.739187 6.040901 4.859250 46 H 6.417609 7.396500 7.258847 6.092115 4.864799 47 H 6.812396 7.961408 8.093386 7.110751 5.799127 48 H 7.819728 8.912244 8.891409 7.766870 6.490515 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522107 5.430767 6.214695 7.003700 7.075288 33 H 3.018909 3.481527 3.849930 3.845897 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197050 37 H 8.273244 9.076817 10.449925 11.100009 10.460134 38 H 9.978303 10.545614 11.931033 12.767677 12.311520 39 H 8.081003 8.106307 9.389808 10.529005 10.516395 40 H 5.844098 6.074370 7.418315 8.428365 8.269208 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466088 5.684562 6.107403 5.411575 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436763 48 H 2.665499 3.207392 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954918 4.911324 0.000000 35 H 2.820579 7.100367 4.726618 3.485011 0.000000 36 H 7.826835 8.702820 8.494183 5.181380 5.218364 37 H 9.080454 8.285088 9.183336 5.565405 6.814438 38 H 10.967212 8.999708 10.797558 6.948129 8.936902 39 H 9.378631 7.280384 9.398011 4.963886 8.061436 40 H 7.076275 6.399091 7.495934 2.707385 5.603933 41 H 3.371094 5.068166 4.058599 3.174319 4.530464 42 H 3.392060 7.764008 4.608200 6.933763 6.070016 43 H 2.137565 7.881416 3.954689 6.553470 4.571053 44 H 2.792003 5.162236 2.694242 3.639104 2.571643 45 H 4.094197 4.606680 3.797305 2.549807 3.052571 46 H 4.261733 7.299519 6.146611 2.623856 3.063630 47 H 4.435729 8.523279 6.748380 3.873244 2.518946 48 H 3.082651 7.767275 5.619040 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737209 9.999343 7.254184 5.385844 42 H 11.086352 12.184550 13.838424 11.504247 9.449570 43 H 9.710697 11.110895 13.067711 11.483663 9.191340 44 H 5.971069 7.013163 8.966897 8.252872 6.073592 45 H 4.767250 5.424347 7.242420 6.626232 4.571472 46 H 5.816235 6.863622 8.427884 6.311732 3.970334 47 H 5.433842 7.013337 8.901913 7.516224 5.117625 48 H 6.732683 8.112856 9.909472 8.021022 5.636714 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540847 7.162932 6.064427 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759806 4.397126 47 H 4.917697 6.928895 6.018020 4.917782 4.842366 48 H 3.562238 5.191768 4.590870 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372376845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828467171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2344 1311. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 -0.000003240 -0.000002034 2 9 -0.000000505 -0.000001503 -0.000000891 3 9 0.000002337 0.000003049 0.000001458 4 8 0.000000696 0.000000805 0.000000423 5 7 -0.000002228 0.000000674 0.000001088 6 7 -0.000002395 0.000001540 0.000001544 7 7 -0.000002852 0.000002342 0.000002352 8 7 0.000000404 -0.000000919 -0.000000914 9 7 -0.000000047 0.000001687 0.000001107 10 6 -0.000002773 0.000002414 0.000002173 11 6 -0.000002411 0.000001237 0.000001408 12 6 -0.000001448 -0.000000283 0.000000130 13 6 0.000000073 -0.000000137 -0.000000104 14 6 0.000000824 -0.000001228 -0.000001090 15 6 0.000002424 -0.000001092 -0.000001331 16 6 0.000000447 -0.000001744 -0.000001274 17 6 -0.000000504 -0.000002789 -0.000001694 18 6 -0.000000082 -0.000001596 -0.000001001 19 6 -0.000000015 0.000001153 0.000000769 20 6 -0.000000049 -0.000000895 -0.000000592 21 6 -0.000000839 -0.000001390 -0.000000616 22 6 -0.000000865 -0.000000707 -0.000000259 23 6 0.000000013 0.000000412 0.000000325 24 6 0.000000771 0.000000940 0.000000477 25 6 0.000000767 0.000000295 -0.000000044 26 6 0.000000602 0.000000314 0.000000083 27 6 0.000001260 0.000001498 0.000000729 28 6 0.000001627 0.000001937 0.000000817 29 6 0.000001276 0.000001188 0.000000494 30 6 0.000000555 0.000000026 -0.000000097 31 6 0.000000298 -0.000000392 -0.000000373 32 1 -0.000003175 0.000003146 0.000002853 33 1 -0.000002344 0.000000891 0.000001130 34 1 0.000000620 0.000000500 0.000000137 35 1 0.000000425 -0.000002015 -0.000001409 36 1 -0.000000816 -0.000003478 -0.000002128 37 1 -0.000001464 -0.000002276 -0.000001135 38 1 -0.000001442 -0.000001092 -0.000000373 39 1 0.000001366 0.000001847 0.000000883 40 1 0.000001355 0.000000651 0.000000094 41 1 0.000001604 0.000002085 0.000001016 42 1 0.000001566 0.000001547 0.000000646 43 1 0.000000273 -0.000000577 -0.000000442 44 1 -0.000001886 -0.000001037 -0.000000186 45 1 -0.000001808 -0.000000712 -0.000000036 46 1 0.000002891 -0.000000347 -0.000000927 47 1 0.000002911 -0.000001898 -0.000001967 48 1 0.000002789 -0.000000829 -0.000001221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003478 RMS 0.000001451 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 0.000000027 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= 8.32D-11 DEPred=-8.16D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.93392315D-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= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -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 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.975057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023376 10.794027 2.825016 3 9 0 2.453629 9.489746 0.045723 4 8 0 1.048727 8.394753 4.496552 5 7 0 1.085631 11.151009 5.101073 6 7 0 2.099160 10.864259 5.943963 7 7 0 2.720111 12.465427 4.470021 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274202 11.918044 10 6 0 3.051927 11.679432 5.526758 11 6 0 1.474360 12.097749 4.227886 12 6 0 -0.145478 10.401978 5.141274 13 6 0 -0.085828 9.166866 4.199561 14 6 0 -1.387693 8.318530 4.368461 15 6 0 -1.373739 7.096058 3.443591 16 6 0 -1.518342 7.871265 5.796140 17 6 0 -2.201463 7.295586 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017583 4.745698 11.214966 20 6 0 0.113073 6.454865 8.663755 21 6 0 -0.089192 6.422521 10.051706 22 6 0 0.858092 5.860013 10.892431 23 6 0 2.036349 5.324094 10.351617 24 6 0 2.254313 5.359008 8.967169 25 6 0 1.297616 5.920763 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197639 9.329743 2.026558 28 6 0 1.341934 9.809628 0.732618 29 6 0 0.382600 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902509 10.449402 2.143534 32 1 0 4.019781 11.711742 6.008377 33 1 0 0.825634 12.483188 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951525 4.121467 36 1 0 -2.739456 7.102569 8.976082 37 1 0 -0.985693 6.857050 10.482778 38 1 0 0.698364 5.840183 11.965564 39 1 0 3.167653 4.944084 8.553198 40 1 0 1.457881 5.943483 7.062756 41 1 0 1.969170 8.714696 2.472976 42 1 0 0.530391 10.966640 -0.887197 43 1 0 -1.543316 11.551546 0.427776 44 1 0 -0.972223 11.058493 4.867398 45 1 0 -0.283423 10.075677 6.173362 46 1 0 -0.493030 6.482796 3.647101 47 1 0 -2.268691 6.487757 3.597700 48 1 0 -1.344307 7.409096 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869598 5.494340 2.822012 0.000000 6 N 5.903549 5.169918 6.066644 3.049076 1.349048 7 N 7.600616 5.291530 5.338548 4.400523 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620655 13.038710 8.928113 10.060440 10 C 7.186174 5.817392 5.932489 3.982869 2.080086 11 C 6.561676 3.987718 5.025051 3.737047 1.345318 12 C 4.052627 3.007532 5.792422 2.422962 1.441628 13 C 4.016803 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744854 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307699 8.759632 4.032416 5.282369 19 C 8.185282 11.505860 12.148088 7.894878 9.063120 20 C 3.980493 7.581795 9.431818 4.690864 5.974307 21 C 4.701271 8.664651 10.770028 6.003690 6.946048 22 C 6.075833 9.885875 11.548670 6.882479 7.847691 23 C 6.760518 10.151416 11.123769 6.684769 7.900951 24 C 6.290486 9.250086 9.833357 5.536750 7.061147 25 C 4.973159 7.935799 8.917142 4.407168 6.050373 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031753 4.576941 29 C 7.845740 3.620655 2.355084 4.944346 5.053957 30 C 6.922780 2.347202 3.613452 4.795263 4.638894 31 C 5.590267 1.356292 4.072519 3.683150 3.632078 32 H 7.976571 6.891715 6.553117 4.702679 3.121997 33 H 6.739751 3.371363 4.819678 4.225092 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857147 2.263694 6.242584 3.360547 4.109056 36 H 2.451843 7.209386 10.602738 6.007184 6.785046 37 H 4.427606 8.672825 11.300095 6.506789 7.189661 38 H 6.778053 10.747002 12.588998 7.901565 8.687698 39 H 7.115989 9.694363 9.672125 5.731784 7.401210 40 H 4.910689 7.321568 7.925039 3.572330 5.577195 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884603 4.509107 2.598153 5.988992 6.016781 43 H 7.363400 2.559503 4.513597 5.765325 5.376941 44 H 4.115161 2.312182 6.119312 3.364116 2.073144 45 H 3.468123 3.841208 6.736670 2.722466 2.044615 46 H 4.222894 4.648064 5.540259 2.598877 5.137939 47 H 3.519449 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373324 0.000000 9 N 9.058891 11.125132 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811659 0.000000 11 C 2.203812 1.321254 5.611514 11.217229 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270818 4.339003 2.937753 9.936379 4.233196 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955003 17 C 5.975135 7.989158 2.304894 7.760506 7.295625 18 C 5.184264 7.302430 1.376093 6.856753 6.486261 19 C 8.127963 10.255583 6.472094 1.163149 8.968476 20 C 5.548385 7.778876 2.454813 5.389979 6.765628 21 C 6.433621 8.692761 3.724316 4.831485 7.614256 22 C 7.146333 9.399253 4.867690 3.508779 8.213952 23 C 7.079887 9.276817 5.075494 2.592391 8.043692 24 C 6.282646 8.422736 4.238721 3.510132 7.240192 25 C 5.466501 7.634819 2.858026 4.833092 6.560825 26 C 3.970477 4.236543 4.396730 11.259697 4.553494 27 C 4.302737 4.256870 5.161150 11.412797 4.605521 28 C 5.370638 4.787569 6.516201 12.722894 5.422547 29 C 6.071526 5.271227 7.188680 13.818817 6.119109 30 C 5.841233 5.250458 6.664542 13.701314 6.079297 31 C 4.860595 4.753975 5.332191 12.487253 5.347592 32 H 2.100277 2.150284 6.310790 9.501736 1.081547 33 H 3.231305 2.149673 6.098003 12.163908 3.146042 34 H 3.220333 4.959848 1.883494 8.088090 4.327513 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837855 8.880974 3.348658 7.721341 8.147737 37 H 6.795211 9.018876 4.065622 5.637397 8.007489 38 H 7.966383 10.206100 5.828414 3.488495 9.005238 39 H 6.557306 8.569902 4.881160 3.491465 7.384961 40 H 5.086942 7.131006 2.510436 5.649563 6.148284 41 H 4.084761 4.315099 4.907273 10.598837 4.391766 42 H 7.009726 5.978379 8.265160 14.817331 6.928566 43 H 6.645924 5.945733 7.426262 14.618493 6.865292 44 H 3.260385 3.971235 4.055449 10.893035 4.124816 45 H 2.520156 4.199225 2.741642 9.135518 3.756952 46 H 5.585001 6.840566 2.961151 9.583723 6.565429 47 H 6.613384 7.834643 3.474054 10.542410 7.680087 48 H 6.031490 6.810634 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158658 4.731513 4.782191 3.914761 4.692838 18 C 6.609502 4.329698 4.227929 3.662465 4.346791 19 C 10.259312 8.881903 8.854027 8.890794 9.230502 20 C 7.305626 5.296643 5.227193 4.916818 5.465515 21 C 8.280687 6.320727 6.463671 6.130271 6.765419 22 C 9.149059 7.396784 7.524678 7.324619 7.873632 23 C 9.148678 7.595588 7.557667 7.515908 7.905022 24 C 8.275249 6.769639 6.534992 6.570471 6.833009 25 C 7.311248 5.579253 5.285945 5.210501 5.525366 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557401 2.528983 3.631942 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498677 5.047431 4.346545 5.135824 5.140766 30 C 4.214217 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338185 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077959 5.685119 5.841080 4.953382 5.698568 37 H 8.522937 6.465613 6.754542 6.299397 7.053925 38 H 9.981531 8.251847 8.484844 8.258923 8.859732 39 H 8.529389 7.239245 6.882672 7.046282 7.166821 40 H 6.775821 5.112831 4.579424 4.582288 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838897 42 H 5.323022 6.092463 5.430839 6.189788 6.112516 43 H 4.883191 5.049012 4.694394 5.099570 5.382869 44 H 2.734008 1.090655 2.193161 2.815838 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977929 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742782 7.899968 7.000937 8.754356 7.067401 33 H 5.678765 7.567945 7.152583 11.175942 7.999193 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113834 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364406 5.084674 4.956135 9.801100 6.064948 45 H 2.554751 3.868035 3.482116 8.045066 4.412431 46 H 2.756353 4.800021 4.171414 8.521414 5.053213 47 H 2.703749 4.533899 4.422268 9.434098 5.598107 48 H 3.435149 5.727510 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002739 8.953858 7.854227 6.653591 27 C 8.631968 9.526701 9.276598 8.065691 6.996284 28 C 10.018284 10.911249 10.636135 9.404694 8.362121 29 C 10.782680 11.776748 11.628586 10.451176 9.325317 30 C 10.267718 11.364901 11.380584 10.295876 9.077239 31 C 8.911590 10.035208 10.113273 9.079627 7.826269 32 H 7.823556 8.251848 7.974947 7.226933 6.743105 33 H 9.005257 9.959600 10.014577 9.120692 8.074667 34 H 5.036437 5.925837 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577510 7.315497 6.349730 42 H 11.861387 12.843079 12.665590 11.468477 10.366057 43 H 11.001882 12.151927 12.250624 11.211188 9.959051 44 H 7.010637 8.165493 8.485959 7.726757 6.498283 45 H 5.331494 6.429968 6.739191 6.040896 4.859242 46 H 6.417607 7.396499 7.258849 6.092119 4.864803 47 H 6.812390 7.961403 8.093385 7.110755 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430773 6.214703 7.003709 7.075295 33 H 3.018906 3.481520 3.849924 3.845894 3.420914 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273257 9.076828 10.449937 11.100022 10.460148 38 H 9.978313 10.545622 11.931041 12.767687 12.311531 39 H 8.080992 8.106293 9.389794 10.528992 10.516384 40 H 5.844084 6.074354 7.418300 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954914 4.911319 0.000000 35 H 2.820580 7.100367 4.726620 3.485012 0.000000 36 H 7.826837 8.702818 8.494189 5.181380 5.218364 37 H 9.080468 8.285111 9.183363 5.565416 6.814444 38 H 10.967222 8.999727 10.797579 6.948137 8.936906 39 H 9.378621 7.280345 9.397985 4.963876 8.061432 40 H 7.076263 6.399052 7.495905 2.707368 5.603929 41 H 3.371094 5.068170 4.058590 3.174317 4.530464 42 H 3.392060 7.764017 4.608197 6.933762 6.070017 43 H 2.137565 7.881423 3.954692 6.553470 4.571054 44 H 2.792004 5.162236 2.694245 3.639105 2.571643 45 H 4.094197 4.606680 3.797307 2.549808 3.052568 46 H 4.261731 7.299518 6.146605 2.623857 3.063630 47 H 4.435728 8.523278 6.748378 3.873245 2.518946 48 H 3.082649 7.767277 5.619037 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737220 9.999350 7.254170 5.385826 42 H 11.086353 12.184563 13.838434 11.504234 9.449556 43 H 9.710700 11.110910 13.067722 11.483652 9.191329 44 H 5.971074 7.013188 8.966916 8.252860 6.073576 45 H 4.767254 5.424372 7.242439 6.626220 4.571454 46 H 5.816235 6.863620 8.427882 6.311737 3.970341 47 H 5.433839 7.013328 8.901905 7.516231 5.117635 48 H 6.732681 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397127 47 H 4.917696 6.928894 6.018019 4.917783 4.842365 48 H 3.562239 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371410502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827500901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2579 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3109 1496. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003245 -0.000002045 2 9 -0.000000502 -0.000001513 -0.000000867 3 9 0.000002344 0.000003046 0.000001439 4 8 0.000000646 0.000000856 0.000000415 5 7 -0.000002121 0.000000641 0.000001119 6 7 -0.000002413 0.000001429 0.000001454 7 7 -0.000002768 0.000002279 0.000002376 8 7 0.000000445 -0.000000936 -0.000000967 9 7 -0.000000096 0.000001741 0.000001062 10 6 -0.000002863 0.000002529 0.000002186 11 6 -0.000002473 0.000001283 0.000001461 12 6 -0.000001461 -0.000000362 0.000000120 13 6 0.000000204 -0.000000106 -0.000000154 14 6 0.000000817 -0.000001311 -0.000001014 15 6 0.000002469 -0.000001047 -0.000001287 16 6 0.000000426 -0.000001742 -0.000001165 17 6 -0.000000647 -0.000002773 -0.000001751 18 6 -0.000000112 -0.000001526 -0.000001093 19 6 -0.000000099 0.000001160 0.000000687 20 6 0.000000018 -0.000000927 -0.000000479 21 6 -0.000000842 -0.000001371 -0.000000520 22 6 -0.000000634 -0.000000786 -0.000000358 23 6 -0.000000040 0.000000455 0.000000371 24 6 0.000000747 0.000000906 0.000000650 25 6 0.000000865 0.000000202 -0.000000098 26 6 0.000000528 0.000000371 0.000000110 27 6 0.000001286 0.000001518 0.000000694 28 6 0.000001617 0.000001939 0.000000862 29 6 0.000001270 0.000001212 0.000000484 30 6 0.000000577 0.000000021 -0.000000114 31 6 0.000000360 -0.000000426 -0.000000347 32 1 -0.000003174 0.000003140 0.000002847 33 1 -0.000002379 0.000000891 0.000001099 34 1 0.000000567 0.000000502 0.000000178 35 1 0.000000411 -0.000002011 -0.000001421 36 1 -0.000000781 -0.000003499 -0.000002101 37 1 -0.000001484 -0.000002222 -0.000001162 38 1 -0.000001449 -0.000001052 -0.000000400 39 1 0.000001326 0.000001836 0.000000866 40 1 0.000001315 0.000000647 0.000000068 41 1 0.000001592 0.000002092 0.000000995 42 1 0.000001562 0.000001546 0.000000648 43 1 0.000000273 -0.000000577 -0.000000451 44 1 -0.000001900 -0.000001031 -0.000000225 45 1 -0.000001785 -0.000000686 -0.000000032 46 1 0.000002861 -0.000000341 -0.000000935 47 1 0.000002896 -0.000001916 -0.000001978 48 1 0.000002788 -0.000000833 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000044 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= -7.09D-11 DEPred=-2.98D-12 R= 2.38D+01 Trust test= 2.38D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.92098230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 -0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 -0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 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0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.727278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980036 6.701041 2 9 0 -2.023377 10.794022 2.825016 3 9 0 2.453637 9.489760 0.045728 4 8 0 1.048728 8.394750 4.496551 5 7 0 1.085625 11.151007 5.101075 6 7 0 2.099157 10.864255 5.943961 7 7 0 2.720099 12.465436 4.470030 8 7 0 -0.528354 7.361657 6.474597 9 7 0 3.815260 4.274204 11.918043 10 6 0 3.051920 11.679436 5.526760 11 6 0 1.474349 12.097755 4.227896 12 6 0 -0.145481 10.401972 5.141275 13 6 0 -0.085827 9.166862 4.199560 14 6 0 -1.387692 8.318524 4.368457 15 6 0 -1.373734 7.096053 3.443587 16 6 0 -1.518342 7.871259 5.796136 17 6 0 -2.201462 7.295587 8.058543 18 6 0 -0.887476 7.036879 7.762690 19 6 0 3.017582 4.745699 11.214965 20 6 0 0.113074 6.454864 8.663753 21 6 0 -0.089176 6.422553 10.051707 22 6 0 0.858108 5.860046 10.892432 23 6 0 2.036349 5.324094 10.351615 24 6 0 2.254297 5.358975 8.967164 25 6 0 1.297600 5.920729 8.135304 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809637 0.732622 29 6 0 0.382605 10.608170 0.125783 30 6 0 -0.760669 10.930801 0.851133 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019775 11.711746 6.008377 33 1 0 0.825619 12.483196 3.454290 34 1 0 0.860966 7.951810 5.348072 35 1 0 -2.244081 8.951517 4.121462 36 1 0 -2.739453 7.102571 8.976082 37 1 0 -0.985664 6.857110 10.482780 38 1 0 0.698393 5.840242 11.965568 39 1 0 3.167625 4.944025 8.553191 40 1 0 1.457853 5.943425 7.062748 41 1 0 1.969175 8.714702 2.472978 42 1 0 0.530397 10.966652 -0.887192 43 1 0 -1.543314 11.551549 0.427778 44 1 0 -0.972228 11.058485 4.867399 45 1 0 -0.283426 10.075670 6.173363 46 1 0 -0.493025 6.482791 3.647099 47 1 0 -2.268686 6.487750 3.597692 48 1 0 -1.344298 7.409090 2.396671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869597 5.494336 2.822013 0.000000 6 N 5.903545 5.169917 6.066633 3.049073 1.349048 7 N 7.600609 5.291527 5.338548 4.400530 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341735 9 N 9.345730 12.620652 13.038708 8.928110 10.060436 10 C 7.186169 5.817389 5.932481 3.982871 2.080086 11 C 6.561668 3.987716 5.025054 3.737054 1.345318 12 C 4.052620 3.007532 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744858 3.805212 5.650137 2.943412 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245056 17 C 1.715362 6.297663 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759632 4.032414 5.282364 19 C 8.185281 11.505856 12.148087 7.894875 9.063117 20 C 3.980492 7.581792 9.431818 4.690862 5.974303 21 C 4.701272 8.664637 10.770017 6.003677 6.946019 22 C 6.075834 9.885863 11.548659 6.882467 7.847665 23 C 6.760517 10.151413 11.123768 6.684766 7.900947 24 C 6.290485 9.250092 9.833369 5.536760 7.061166 25 C 4.973157 7.935806 8.917154 4.407180 6.050395 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601751 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683150 3.632075 32 H 7.976567 6.891712 6.553105 4.702680 3.121996 33 H 6.739741 3.371361 4.819688 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216573 35 H 2.857147 2.263693 6.242585 3.360547 4.109056 36 H 2.451844 7.209381 10.602739 6.007182 6.785037 37 H 4.427607 8.672801 11.300074 6.506767 7.189613 38 H 6.778054 10.746983 12.588981 7.901548 8.687660 39 H 7.115987 9.694377 9.672146 5.731802 7.401246 40 H 4.910685 7.321586 7.925064 3.572358 5.577241 41 H 6.562664 4.515304 2.593638 2.245984 3.690954 42 H 8.884603 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376938 44 H 4.115152 2.312182 6.119310 3.364116 2.073144 45 H 3.468115 3.841209 6.736669 2.722466 2.044615 46 H 4.222897 4.648065 5.540266 2.598877 5.137940 47 H 3.519457 4.381915 6.627884 3.930628 5.937805 48 H 4.645587 3.478848 4.927517 3.332806 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373327 0.000000 9 N 9.058888 11.125132 7.617772 0.000000 10 C 1.321489 1.358154 5.688582 9.811659 0.000000 11 C 2.203812 1.321254 5.611516 11.217227 2.085850 12 C 2.428253 3.594440 3.341834 9.957992 3.464662 13 C 3.270816 4.339005 2.937752 9.936376 4.233196 14 C 4.595767 5.837906 2.467769 10.021152 5.687490 15 C 5.701946 6.829593 3.157885 10.329806 6.703240 16 C 4.697465 6.389789 1.303871 8.880533 5.955003 17 C 5.975129 7.989150 2.304895 7.760505 7.295620 18 C 5.184261 7.302427 1.376093 6.856753 6.486259 19 C 8.127960 10.255584 6.472093 1.163149 8.968476 20 C 5.548381 7.778874 2.454813 5.389978 6.765626 21 C 6.433591 8.692731 3.724313 4.831484 7.614226 22 C 7.146306 9.399226 4.867687 3.508778 8.213924 23 C 7.079883 9.276817 5.075493 2.592391 8.043692 24 C 6.282670 8.422766 4.238723 3.510131 7.240222 25 C 5.466528 7.634849 2.858029 4.833092 6.560856 26 C 3.970472 4.236544 4.396729 11.259694 4.553491 27 C 4.302728 4.256872 5.161151 11.412795 4.605516 28 C 5.370628 4.787568 6.516201 12.722892 5.422539 29 C 6.071517 5.271223 7.188680 13.818815 6.119102 30 C 5.841227 5.250454 6.664541 13.701311 6.079291 31 C 4.860590 4.753973 5.332190 12.487250 5.347588 32 H 2.100277 2.150284 6.310793 9.501737 1.081547 33 H 3.231305 2.149673 6.098004 12.163907 3.146042 34 H 3.220332 4.959855 1.883494 8.088087 4.327517 35 H 5.083679 6.091979 3.317924 10.926095 6.120787 36 H 6.837848 8.880965 3.348658 7.721338 8.147730 37 H 6.795161 9.018823 4.065616 5.637398 8.007437 38 H 7.966341 10.206056 5.828411 3.488495 9.005194 39 H 6.557349 8.569954 4.881163 3.491464 7.385014 40 H 5.086996 7.131065 2.510442 5.649563 6.148343 41 H 4.084752 4.315103 4.907274 10.598836 4.391762 42 H 7.009717 5.978375 8.265160 14.817328 6.928558 43 H 6.645919 5.945728 7.426261 14.618490 6.865286 44 H 3.260386 3.971233 4.055447 10.893030 4.124815 45 H 2.520158 4.199225 2.741641 9.135512 3.756952 46 H 5.584999 6.840572 2.961148 9.583720 6.565430 47 H 6.613382 7.834646 3.474054 10.542411 7.680088 48 H 6.031485 6.810637 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808937 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158649 4.731505 4.782188 3.914761 4.692841 18 C 6.609497 4.329692 4.227927 3.662465 4.346792 19 C 10.259310 8.881898 8.854024 8.890793 9.230500 20 C 7.305623 5.296638 5.227191 4.916818 5.465515 21 C 8.280658 6.320703 6.463657 6.130267 6.765422 22 C 9.149034 7.396763 7.524665 7.324615 7.873635 23 C 9.148676 7.595583 7.557664 7.515906 7.905021 24 C 8.275273 6.769652 6.535001 6.570473 6.833004 25 C 7.311274 5.579268 5.285956 5.210504 5.525361 26 C 3.187479 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689084 28 C 4.179707 4.690362 3.804121 4.784726 4.699762 29 C 4.498677 5.047430 4.346545 5.135826 5.140770 30 C 4.214216 4.366169 3.844328 4.425915 4.669258 31 C 3.565260 3.092213 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591206 7.548027 33 H 1.080685 2.849640 3.519124 4.804055 5.818813 34 H 4.338191 2.656878 1.921419 2.480038 3.058311 35 H 4.872049 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685111 5.841078 4.953383 5.698572 37 H 8.522887 6.465573 6.754518 6.299389 7.053930 38 H 9.981490 8.251817 8.484827 8.258918 8.859736 39 H 8.529432 7.239270 6.882689 7.046286 7.166813 40 H 6.775872 5.112864 4.579448 4.582294 4.737590 41 H 3.843129 3.799798 2.721869 3.875352 3.838900 42 H 5.323021 6.092461 5.430839 6.189789 6.112520 43 H 4.883188 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815837 4.229577 45 H 3.311109 1.091196 2.181943 2.750390 4.185518 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773450 4.712938 3.507814 2.173008 1.093032 48 H 5.769032 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717117 1.402984 22 C 5.971995 4.410519 3.771907 2.451352 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759901 2.451800 2.424431 25 C 4.147988 3.760261 2.481771 3.717976 1.402734 26 C 3.850562 6.217651 5.717383 10.207842 6.707899 27 C 4.869647 7.216408 6.519828 10.428446 7.313931 28 C 6.130065 8.517350 7.879108 11.761410 8.698704 29 C 6.577019 8.976596 8.525818 12.817239 9.498396 30 C 5.864122 8.199843 7.933999 12.646727 9.046242 31 C 4.513043 6.827967 6.574225 11.410091 7.713688 32 H 6.742783 7.899964 7.000936 8.754357 7.067401 33 H 5.678764 7.567936 7.152578 11.175941 7.999189 34 H 2.422469 4.141949 3.118418 7.024997 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747245 2.727792 4.584771 2.162842 38 H 6.863005 5.078586 4.648774 2.672090 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765446 4.026230 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241522 9.657872 6.846728 42 H 7.644976 10.048181 9.605932 13.832879 10.571232 43 H 6.508795 8.762130 8.637899 13.545655 9.826042 44 H 3.364403 5.084665 4.956129 9.801095 6.064942 45 H 2.554749 3.868026 3.482109 8.045061 4.412425 46 H 2.756352 4.800024 4.171414 8.521411 5.053212 47 H 2.703750 4.533906 4.422272 9.434099 5.598110 48 H 3.435150 5.727513 5.398277 10.192251 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970246 9.002728 8.953855 7.854235 6.653601 27 C 8.631956 9.526689 9.276596 8.065702 6.996296 28 C 10.018272 10.911238 10.636133 9.404705 8.362133 29 C 10.782667 11.776736 11.628584 10.451186 9.325327 30 C 10.267705 11.364889 11.380582 10.295884 9.077249 31 C 8.911576 10.035196 10.113270 9.079635 7.826279 32 H 7.823526 8.251820 7.974948 7.226966 6.743139 33 H 9.005229 9.959575 10.014575 9.120714 8.074691 34 H 5.036425 5.925826 5.772509 4.664975 3.476291 35 H 6.797579 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145392 1.084699 41 H 8.180947 8.959394 8.577509 7.315508 6.349743 42 H 11.861374 12.843067 12.665589 11.468487 10.366068 43 H 11.001868 12.151914 12.250621 11.211197 9.959060 44 H 7.010613 8.165472 8.485953 7.726769 6.498297 45 H 5.331467 6.429946 6.739185 6.040908 4.859258 46 H 6.417610 7.396501 7.258846 6.092112 4.864795 47 H 6.812402 7.961412 8.093386 7.110748 5.799123 48 H 7.819729 8.912244 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727181 2.397508 1.386423 32 H 5.522106 5.430765 6.214693 7.003699 7.075287 33 H 3.018913 3.481530 3.849933 3.845900 3.420916 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046868 5.008009 5.060575 4.100382 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273235 9.076807 10.449916 11.100000 10.460125 38 H 9.978295 10.545605 11.931023 12.767668 12.311512 39 H 8.081009 8.106313 9.389814 10.529011 10.516401 40 H 5.844106 6.074379 7.418324 8.428373 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873673 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023861 45 H 3.453018 4.466087 5.684562 6.107403 5.411575 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665499 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384308 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954917 4.911326 0.000000 35 H 2.820580 7.100367 4.726620 3.485012 0.000000 36 H 7.826834 8.702812 8.494177 5.181378 5.218365 37 H 9.080445 8.285058 9.183315 5.565396 6.814435 38 H 10.967204 8.999681 10.797540 6.948122 8.936900 39 H 9.378637 7.280404 9.398025 4.963892 8.061438 40 H 7.076283 6.399115 7.495952 2.707396 5.603936 41 H 3.371094 5.068164 4.058602 3.174319 4.530465 42 H 3.392060 7.764006 4.608202 6.933763 6.070017 43 H 2.137565 7.881416 3.954692 6.553470 4.571054 44 H 2.792003 5.162236 2.694241 3.639105 2.571643 45 H 4.094197 4.606681 3.797304 2.549808 3.052570 46 H 4.261734 7.299518 6.146614 2.623855 3.063630 47 H 4.435729 8.523279 6.748383 3.873245 2.518946 48 H 3.082652 7.767274 5.619044 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254191 5.385854 42 H 11.086352 12.184541 13.838415 11.504253 9.449578 43 H 9.710697 11.110886 13.067703 11.483669 9.191348 44 H 5.971065 7.013148 8.966885 8.252882 6.073606 45 H 4.767244 5.424329 7.242407 6.626244 4.571488 46 H 5.816238 6.863624 8.427886 6.311727 3.970327 47 H 5.433848 7.013345 8.901919 7.516218 5.117616 48 H 6.732686 8.112858 9.909473 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503275 0.000000 45 H 4.540847 7.162931 6.064427 1.773673 0.000000 46 H 3.524545 6.458498 6.095855 4.759806 4.397126 47 H 4.917699 6.928897 6.018021 4.917782 4.842365 48 H 3.562239 5.191771 4.590872 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373748966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829839270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1356 727. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003165 -0.000002117 2 9 -0.000000438 -0.000001522 -0.000000916 3 9 0.000002311 0.000003052 0.000001475 4 8 0.000000739 0.000000832 0.000000381 5 7 -0.000002037 0.000000952 0.000000902 6 7 -0.000002313 0.000001471 0.000001701 7 7 -0.000003150 0.000002407 0.000002149 8 7 0.000000455 -0.000001082 -0.000000411 9 7 0.000000147 0.000001570 0.000001274 10 6 -0.000002781 0.000002202 0.000002366 11 6 -0.000002506 0.000001229 0.000001290 12 6 -0.000001472 -0.000000292 0.000000124 13 6 0.000000078 -0.000000120 -0.000000050 14 6 0.000000854 -0.000001241 -0.000001132 15 6 0.000002409 -0.000001125 -0.000001357 16 6 0.000000283 -0.000001702 -0.000001294 17 6 -0.000000044 -0.000002862 -0.000001837 18 6 0.000000071 -0.000001703 -0.000000862 19 6 -0.000000086 0.000001196 0.000000720 20 6 -0.000000132 -0.000000815 -0.000000767 21 6 -0.000000824 -0.000001360 -0.000000970 22 6 -0.000001064 -0.000000614 -0.000000169 23 6 0.000000051 0.000000397 0.000000248 24 6 0.000000726 0.000000988 0.000000217 25 6 0.000000541 0.000000381 0.000000145 26 6 0.000000694 0.000000267 0.000000040 27 6 0.000001330 0.000001490 0.000000664 28 6 0.000001632 0.000001902 0.000000889 29 6 0.000001330 0.000001165 0.000000470 30 6 0.000000537 0.000000046 -0.000000117 31 6 0.000000088 -0.000000320 -0.000000301 32 1 -0.000003106 0.000003153 0.000002885 33 1 -0.000002249 0.000000846 0.000001237 34 1 0.000000567 0.000000482 0.000000165 35 1 0.000000412 -0.000001977 -0.000001428 36 1 -0.000000840 -0.000003467 -0.000002134 37 1 -0.000001456 -0.000002307 -0.000001111 38 1 -0.000001438 -0.000001117 -0.000000329 39 1 0.000001381 0.000001854 0.000000907 40 1 0.000001384 0.000000642 0.000000159 41 1 0.000001574 0.000002106 0.000001002 42 1 0.000001562 0.000001553 0.000000636 43 1 0.000000266 -0.000000573 -0.000000438 44 1 -0.000001904 -0.000001044 -0.000000190 45 1 -0.000001806 -0.000000734 -0.000000025 46 1 0.000002907 -0.000000346 -0.000000914 47 1 0.000002910 -0.000001886 -0.000001956 48 1 0.000002789 -0.000000812 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003467 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000063 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.73D-11 DEPred=-8.73D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.20433938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 -0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 -0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00765 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 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0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.040655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023376 10.794027 2.825017 3 9 0 2.453628 9.489745 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085631 11.151011 5.101071 6 7 0 2.099160 10.864262 5.943961 7 7 0 2.720110 12.465429 4.470018 8 7 0 -0.528352 7.361664 6.474602 9 7 0 3.815258 4.274197 11.918044 10 6 0 3.051926 11.679435 5.526755 11 6 0 1.474359 12.097750 4.227884 12 6 0 -0.145477 10.401979 5.141274 13 6 0 -0.085827 9.166866 4.199561 14 6 0 -1.387692 8.318531 4.368462 15 6 0 -1.373738 7.096058 3.443592 16 6 0 -1.518341 7.871266 5.796141 17 6 0 -2.201462 7.295588 8.058545 18 6 0 -0.887475 7.036882 7.762694 19 6 0 3.017581 4.745694 11.214967 20 6 0 0.113073 6.454865 8.663756 21 6 0 -0.089193 6.422519 10.051706 22 6 0 0.858090 5.860010 10.892431 23 6 0 2.036348 5.324092 10.351617 24 6 0 2.254313 5.359008 8.967169 25 6 0 1.297616 5.920763 8.135310 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329743 2.026558 28 6 0 1.341934 9.809628 0.732618 29 6 0 0.382599 10.608160 0.125779 30 6 0 -0.760672 10.930797 0.851130 31 6 0 -0.902509 10.449401 2.143534 32 1 0 4.019781 11.711746 6.008374 33 1 0 0.825632 12.483188 3.454275 34 1 0 0.860967 7.951815 5.348073 35 1 0 -2.244081 8.951525 4.121467 36 1 0 -2.739455 7.102572 8.976083 37 1 0 -0.985695 6.857047 10.482779 38 1 0 0.698362 5.840178 11.965564 39 1 0 3.167653 4.944085 8.553199 40 1 0 1.457882 5.943485 7.062757 41 1 0 1.969171 8.714696 2.472976 42 1 0 0.530390 10.966639 -0.887198 43 1 0 -1.543317 11.551545 0.427776 44 1 0 -0.972224 11.058493 4.867398 45 1 0 -0.283421 10.075678 6.173362 46 1 0 -0.493028 6.482796 3.647102 47 1 0 -2.268690 6.487756 3.597702 48 1 0 -1.344306 7.409095 2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410558 3.869597 5.494340 2.822012 0.000000 6 N 5.903549 5.169918 6.066644 3.049077 1.349048 7 N 7.600615 5.291528 5.338548 4.400524 2.190307 8 N 2.553942 5.228354 7.399421 2.732607 4.341736 9 N 9.345731 12.620657 13.038711 8.928114 10.060445 10 C 7.186174 5.817390 5.932489 3.982869 2.080086 11 C 6.561675 3.987716 5.025050 3.737047 1.345318 12 C 4.052626 3.007532 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245058 17 C 1.715362 6.297667 9.523104 4.945674 5.866507 18 C 2.542094 6.307699 8.759632 4.032417 5.282371 19 C 8.185282 11.505861 12.148089 7.894879 9.063124 20 C 3.980492 7.581795 9.431818 4.690864 5.974310 21 C 4.701271 8.664651 10.770029 6.003692 6.946052 22 C 6.075833 9.885876 11.548671 6.882481 7.847695 23 C 6.760518 10.151417 11.123770 6.684770 7.900955 24 C 6.290486 9.250086 9.833358 5.536751 7.061149 25 C 4.973159 7.935799 8.917142 4.407169 6.050374 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350918 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922779 2.347202 3.613452 4.795263 4.638893 31 C 5.590266 1.356292 4.072519 3.683150 3.632077 32 H 7.976571 6.891714 6.553116 4.702679 3.121996 33 H 6.739749 3.371361 4.819678 4.225092 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216573 35 H 2.857146 2.263693 6.242583 3.360546 4.109056 36 H 2.451842 7.209385 10.602738 6.007184 6.785046 37 H 4.427605 8.672826 11.300097 6.506791 7.189665 38 H 6.778052 10.747003 12.589000 7.901567 8.687703 39 H 7.115989 9.694363 9.672125 5.731784 7.401211 40 H 4.910689 7.321568 7.925039 3.572329 5.577195 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016781 43 H 7.363399 2.559503 4.513597 5.765325 5.376940 44 H 4.115159 2.312182 6.119313 3.364116 2.073144 45 H 3.468122 3.841209 6.736670 2.722465 2.044615 46 H 4.222895 4.648064 5.540258 2.598877 5.137939 47 H 3.519450 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478846 4.927513 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410623 6.373325 0.000000 9 N 9.058897 11.125139 7.617773 0.000000 10 C 1.321489 1.358154 5.688581 9.811666 0.000000 11 C 2.203812 1.321254 5.611515 11.217234 2.085850 12 C 2.428252 3.594440 3.341837 9.958000 3.464662 13 C 3.270818 4.339002 2.937754 9.936381 4.233195 14 C 4.595768 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829588 3.157886 10.329807 6.703239 16 C 4.697466 6.389788 1.303871 8.880534 5.955003 17 C 5.975136 7.989158 2.304894 7.760506 7.295626 18 C 5.184267 7.302432 1.376093 6.856753 6.486263 19 C 8.127968 10.255590 6.472094 1.163149 8.968483 20 C 5.548388 7.778879 2.454813 5.389979 6.765632 21 C 6.433626 8.692766 3.724316 4.831485 7.614262 22 C 7.146338 9.399259 4.867690 3.508779 8.213958 23 C 7.079892 9.276822 5.075494 2.592391 8.043699 24 C 6.282649 8.422740 4.238720 3.510132 7.240196 25 C 5.466504 7.634821 2.858025 4.833092 6.560828 26 C 3.970477 4.236542 4.396730 11.259698 4.553494 27 C 4.302737 4.256870 5.161151 11.412799 4.605521 28 C 5.370637 4.787568 6.516201 12.722896 5.422546 29 C 6.071525 5.271225 7.188680 13.818819 6.119108 30 C 5.841233 5.250456 6.664542 13.701316 6.079296 31 C 4.860594 4.753974 5.332191 12.487254 5.347591 32 H 2.100277 2.150284 6.310792 9.501745 1.081547 33 H 3.231305 2.149673 6.098004 12.163913 3.146042 34 H 3.220335 4.959849 1.883495 8.088091 4.327515 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837856 8.880974 3.348658 7.721341 8.147738 37 H 6.795216 9.018882 4.065622 5.637397 8.007496 38 H 7.966389 10.206107 5.828414 3.488495 9.005246 39 H 6.557309 8.569905 4.881159 3.491465 7.384964 40 H 5.086943 7.131007 2.510435 5.649563 6.148285 41 H 4.084761 4.315099 4.907273 10.598839 4.391766 42 H 7.009726 5.978378 8.265160 14.817333 6.928565 43 H 6.645924 5.945731 7.426262 14.618495 6.865290 44 H 3.260385 3.971235 4.055449 10.893037 4.124816 45 H 2.520156 4.199225 2.741643 9.135520 3.756951 46 H 5.585002 6.840565 2.961151 9.583722 6.565429 47 H 6.613384 7.834642 3.474053 10.542408 7.680087 48 H 6.031490 6.810633 4.159028 11.274092 6.881864 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158658 4.731512 4.782191 3.914760 4.692838 18 C 6.609503 4.329698 4.227930 3.662465 4.346791 19 C 10.259317 8.881905 8.854029 8.890794 9.230501 20 C 7.305629 5.296645 5.227194 4.916818 5.465514 21 C 8.280691 6.320729 6.463672 6.130271 6.765418 22 C 9.149064 7.396786 7.524679 7.324619 7.873631 23 C 9.148682 7.595590 7.557668 7.515908 7.905021 24 C 8.275252 6.769640 6.534993 6.570471 6.833008 25 C 7.311250 5.579253 5.285946 5.210500 5.525365 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498676 5.047431 4.346545 5.135824 5.140765 30 C 4.214216 4.366171 3.844328 4.425914 4.669254 31 C 3.565259 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804051 5.818806 34 H 4.338185 2.656878 1.921419 2.480037 3.058312 35 H 4.872048 2.747355 2.170375 1.093202 2.158649 36 H 8.077959 5.685118 5.841080 4.953382 5.698568 37 H 8.522942 6.465616 6.754543 6.299398 7.053924 38 H 9.981536 8.251850 8.484846 8.258923 8.859731 39 H 8.529391 7.239246 6.882672 7.046281 7.166819 40 H 6.775821 5.112830 4.579423 4.582288 4.737599 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323021 6.092463 5.430840 6.189788 6.112515 43 H 4.883189 5.049012 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815838 4.229577 45 H 3.311110 1.091196 2.181942 2.750390 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531706 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313933 28 C 6.130063 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199845 7.934001 12.646731 9.046244 31 C 4.513044 6.827970 6.574228 11.410095 7.713691 32 H 6.742783 7.899969 7.000940 8.754364 7.067406 33 H 5.678765 7.567945 7.152584 11.175946 7.999194 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174811 5.882316 4.631281 2.673367 3.409566 40 H 3.765442 4.026236 2.680695 4.594367 2.152491 41 H 4.890556 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637901 13.545659 9.826045 44 H 3.364405 5.084672 4.956135 9.801101 6.064948 45 H 2.554751 3.868034 3.482117 8.045068 4.412432 46 H 2.756353 4.800021 4.171414 8.521413 5.053212 47 H 2.703748 4.533899 4.422268 9.434096 5.598105 48 H 3.435149 5.727509 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953859 7.854227 6.653591 27 C 8.631970 9.526702 9.276599 8.065692 6.996284 28 C 10.018285 10.911251 10.636136 9.404695 8.362122 29 C 10.782681 11.776749 11.628587 10.451177 9.325317 30 C 10.267719 11.364902 11.380586 10.295876 9.077239 31 C 8.911591 10.035209 10.113274 9.079627 7.826269 32 H 7.823563 8.251856 7.974954 7.226938 6.743109 33 H 9.005260 9.959604 10.014580 9.120695 8.074668 34 H 5.036438 5.925838 5.772513 4.664967 3.476280 35 H 6.797584 8.063925 8.384218 7.524796 6.151428 36 H 2.939953 4.261300 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180959 8.959407 8.577512 7.315498 6.349731 42 H 11.861388 12.843080 12.665592 11.468478 10.366057 43 H 11.001883 12.151928 12.250625 11.211189 9.959051 44 H 7.010638 8.165494 8.485960 7.726758 6.498283 45 H 5.331496 6.429970 6.739193 6.040896 4.859242 46 H 6.417606 7.396498 7.258847 6.092117 4.864802 47 H 6.812388 7.961400 8.093383 7.110753 5.799130 48 H 7.819727 8.912243 8.891409 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522110 5.430772 6.214702 7.003708 7.075294 33 H 3.018905 3.481520 3.849923 3.845893 3.420913 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273259 9.076830 10.449939 11.100024 10.460150 38 H 9.978315 10.545624 11.931043 12.767689 12.311532 39 H 8.080992 8.106294 9.389794 10.528992 10.516384 40 H 5.844083 6.074354 7.418299 8.428351 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466088 5.684563 6.107404 5.411576 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749822 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384313 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429092 4.954916 4.911320 0.000000 35 H 2.820579 7.100366 4.726619 3.485011 0.000000 36 H 7.826836 8.702819 8.494188 5.181380 5.218363 37 H 9.080470 8.285119 9.183367 5.565418 6.814445 38 H 10.967224 8.999736 10.797584 6.948139 8.936907 39 H 9.378621 7.280349 9.397987 4.963876 8.061432 40 H 7.076262 6.399054 7.495905 2.707367 5.603929 41 H 3.371094 5.068170 4.058590 3.174318 4.530463 42 H 3.392060 7.764016 4.608196 6.933762 6.070016 43 H 2.137565 7.881422 3.954691 6.553470 4.571054 44 H 2.792005 5.162236 2.694246 3.639105 2.571643 45 H 4.094198 4.606679 3.797307 2.549808 3.052569 46 H 4.261731 7.299518 6.146604 2.623856 3.063630 47 H 4.435728 8.523278 6.748377 3.873244 2.518947 48 H 3.082649 7.767277 5.619036 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962364 2.478616 0.000000 41 H 8.189048 8.737221 9.999352 7.254170 5.385826 42 H 11.086352 12.184565 13.838436 11.504234 9.449555 43 H 9.710699 11.110911 13.067724 11.483652 9.191328 44 H 5.971072 7.013190 8.966918 8.252859 6.073575 45 H 4.767253 5.424375 7.242442 6.626219 4.571452 46 H 5.816235 6.863618 8.427881 6.311735 3.970341 47 H 5.433839 7.013326 8.901903 7.516229 5.117634 48 H 6.732681 8.112855 9.909471 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503276 0.000000 45 H 4.540848 7.162933 6.064428 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928893 6.018019 4.917783 4.842365 48 H 3.562238 5.191765 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371033890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827124274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2344 1311. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000003255 -0.000002071 2 9 -0.000000434 -0.000001543 -0.000000903 3 9 0.000002327 0.000003053 0.000001437 4 8 0.000000659 0.000000873 0.000000392 5 7 -0.000002194 0.000000683 0.000000995 6 7 -0.000002333 0.000001403 0.000001484 7 7 -0.000002849 0.000002282 0.000002208 8 7 0.000000407 -0.000000938 -0.000000972 9 7 -0.000000159 0.000001787 0.000001005 10 6 -0.000002898 0.000002515 0.000002292 11 6 -0.000002326 0.000001340 0.000001590 12 6 -0.000001522 -0.000000470 0.000000109 13 6 0.000000226 -0.000000068 -0.000000145 14 6 0.000000795 -0.000001342 -0.000000972 15 6 0.000002481 -0.000001058 -0.000001282 16 6 0.000000387 -0.000001688 -0.000001236 17 6 -0.000000655 -0.000002805 -0.000001709 18 6 -0.000000089 -0.000001501 -0.000001103 19 6 0.000000266 0.000000929 0.000001015 20 6 -0.000000023 -0.000000922 -0.000000485 21 6 -0.000000829 -0.000001377 -0.000000591 22 6 -0.000000828 -0.000000697 -0.000000265 23 6 -0.000000221 0.000000565 0.000000235 24 6 0.000000770 0.000000923 0.000000387 25 6 0.000000833 0.000000213 -0.000000048 26 6 0.000000532 0.000000386 0.000000087 27 6 0.000001300 0.000001522 0.000000677 28 6 0.000001649 0.000001918 0.000000883 29 6 0.000001260 0.000001220 0.000000474 30 6 0.000000603 0.000000009 -0.000000128 31 6 0.000000253 -0.000000375 -0.000000264 32 1 -0.000003166 0.000003154 0.000002831 33 1 -0.000002366 0.000000869 0.000001123 34 1 0.000000575 0.000000477 0.000000231 35 1 0.000000398 -0.000002008 -0.000001418 36 1 -0.000000787 -0.000003501 -0.000002095 37 1 -0.000001470 -0.000002219 -0.000001138 38 1 -0.000001416 -0.000001069 -0.000000363 39 1 0.000001368 0.000001812 0.000000896 40 1 0.000001331 0.000000642 0.000000061 41 1 0.000001587 0.000002092 0.000001000 42 1 0.000001560 0.000001547 0.000000647 43 1 0.000000274 -0.000000579 -0.000000455 44 1 -0.000001905 -0.000001017 -0.000000247 45 1 -0.000001782 -0.000000691 -0.000000017 46 1 0.000002850 -0.000000338 -0.000000939 47 1 0.000002894 -0.000001918 -0.000001980 48 1 0.000002788 -0.000000834 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000047 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= 1.82D-12 DEPred=-1.04D-11 R=-1.75D-01 Trust test=-1.75D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.44844203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.068435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980037 6.701041 2 9 0 -2.023377 10.794021 2.825016 3 9 0 2.453638 9.489761 0.045729 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085625 11.151009 5.101074 6 7 0 2.099158 10.864258 5.943958 7 7 0 2.720095 12.465440 4.470026 8 7 0 -0.528353 7.361657 6.474598 9 7 0 3.815259 4.274199 11.918043 10 6 0 3.051919 11.679440 5.526756 11 6 0 1.474346 12.097757 4.227894 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085827 9.166862 4.199560 14 6 0 -1.387691 8.318524 4.368458 15 6 0 -1.373733 7.096052 3.443588 16 6 0 -1.518341 7.871259 5.796136 17 6 0 -2.201461 7.295588 8.058543 18 6 0 -0.887475 7.036879 7.762691 19 6 0 3.017581 4.745695 11.214966 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089176 6.422554 10.051707 22 6 0 0.858108 5.860046 10.892433 23 6 0 2.036348 5.324091 10.351616 24 6 0 2.254295 5.358971 8.967164 25 6 0 1.297599 5.920727 8.135304 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341941 9.809638 0.732623 29 6 0 0.382605 10.608170 0.125784 30 6 0 -0.760669 10.930801 0.851133 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019775 11.711752 6.008372 33 1 0 0.825614 12.483198 3.454289 34 1 0 0.860967 7.951810 5.348072 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739452 7.102573 8.976083 37 1 0 -0.985662 6.857112 10.482781 38 1 0 0.698394 5.840243 11.965569 39 1 0 3.167622 4.944020 8.553191 40 1 0 1.457851 5.943421 7.062748 41 1 0 1.969176 8.714702 2.472978 42 1 0 0.530398 10.966652 -0.887191 43 1 0 -1.543314 11.551548 0.427779 44 1 0 -0.972229 11.058484 4.867400 45 1 0 -0.283424 10.075670 6.173363 46 1 0 -0.493023 6.482790 3.647100 47 1 0 -2.268685 6.487749 3.597693 48 1 0 -1.344296 7.409090 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869595 5.494335 2.822014 0.000000 6 N 5.903546 5.169915 6.066630 3.049074 1.349048 7 N 7.600608 5.291524 5.338545 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341737 9 N 9.345731 12.620653 13.038709 8.928111 10.060442 10 C 7.186170 5.817387 5.932478 3.982873 2.080086 11 C 6.561667 3.987713 5.025053 3.737056 1.345318 12 C 4.052619 3.007532 5.792420 2.422962 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744859 3.805212 5.650137 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759632 4.032414 5.282366 19 C 8.185281 11.505857 12.148088 7.894876 9.063122 20 C 3.980492 7.581792 9.431818 4.690862 5.974306 21 C 4.701271 8.664636 10.770016 6.003677 6.946021 22 C 6.075834 9.885862 11.548659 6.882467 7.847668 23 C 6.760517 10.151413 11.123769 6.684767 7.900951 24 C 6.290484 9.250093 9.833370 5.536761 7.061172 25 C 4.973157 7.935807 8.917155 4.407181 6.050400 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356291 4.072519 3.683150 3.632074 32 H 7.976569 6.891710 6.553101 4.702681 3.121996 33 H 6.739739 3.371358 4.819689 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209381 10.602738 6.007182 6.785038 37 H 4.427607 8.672800 11.300074 6.506767 7.189614 38 H 6.778054 10.746983 12.588981 7.901547 8.687662 39 H 7.115987 9.694378 9.672148 5.731804 7.401252 40 H 4.910685 7.321587 7.925066 3.572361 5.577247 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115149 2.312182 6.119311 3.364116 2.073144 45 H 3.468115 3.841210 6.736668 2.722465 2.044616 46 H 4.222897 4.648066 5.540267 2.598877 5.137940 47 H 3.519458 4.381915 6.627884 3.930628 5.937805 48 H 4.645588 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410625 6.373329 0.000000 9 N 9.058895 11.125142 7.617773 0.000000 10 C 1.321489 1.358154 5.688585 9.811668 0.000000 11 C 2.203812 1.321254 5.611518 11.217234 2.085850 12 C 2.428253 3.594440 3.341835 9.957994 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329805 6.703240 16 C 4.697467 6.389790 1.303871 8.880533 5.955005 17 C 5.975132 7.989151 2.304894 7.760506 7.295622 18 C 5.184264 7.302430 1.376093 6.856753 6.486262 19 C 8.127967 10.255592 6.472094 1.163149 8.968486 20 C 5.548386 7.778879 2.454813 5.389979 6.765632 21 C 6.433595 8.692735 3.724312 4.831485 7.614231 22 C 7.146310 9.399231 4.867687 3.508779 8.213930 23 C 7.079890 9.276824 5.075493 2.592392 8.043700 24 C 6.282677 8.422774 4.238722 3.510132 7.240231 25 C 5.466534 7.634856 2.858028 4.833092 6.560864 26 C 3.970471 4.236542 4.396730 11.259695 4.553490 27 C 4.302726 4.256870 5.161151 11.412796 4.605514 28 C 5.370625 4.787565 6.516202 12.722893 5.422536 29 C 6.071514 5.271219 7.188681 13.818816 6.119098 30 C 5.841224 5.250449 6.664542 13.701312 6.079287 31 C 4.860588 4.753970 5.332190 12.487251 5.347585 32 H 2.100277 2.150284 6.310797 9.501749 1.081547 33 H 3.231305 2.149673 6.098005 12.163912 3.146041 34 H 3.220335 4.959857 1.883494 8.088088 4.327520 35 H 5.083679 6.091978 3.317924 10.926096 6.120787 36 H 6.837851 8.880966 3.348658 7.721339 8.147732 37 H 6.795163 9.018825 4.065615 5.637398 8.007439 38 H 7.966345 10.206060 5.828410 3.488495 9.005199 39 H 6.557357 8.569964 4.881163 3.491464 7.385024 40 H 5.087003 7.131073 2.510442 5.649563 6.148352 41 H 4.084751 4.315103 4.907274 10.598837 4.391760 42 H 7.009714 5.978370 8.265161 14.817330 6.928553 43 H 6.645917 5.945723 7.426261 14.618491 6.865282 44 H 3.260386 3.971233 4.055446 10.893031 4.124815 45 H 2.520158 4.199225 2.741641 9.135514 3.756953 46 H 5.585000 6.840573 2.961148 9.583719 6.565431 47 H 6.613384 7.834646 3.474054 10.542410 7.680089 48 H 6.031485 6.810636 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742744 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158649 4.731504 4.782188 3.914761 4.692842 18 C 6.609499 4.329692 4.227927 3.662465 4.346792 19 C 10.259316 8.881900 8.854026 8.890793 9.230500 20 C 7.305626 5.296638 5.227191 4.916818 5.465514 21 C 8.280660 6.320703 6.463657 6.130267 6.765421 22 C 9.149037 7.396763 7.524665 7.324615 7.873634 23 C 9.148681 7.595584 7.557665 7.515906 7.905020 24 C 8.275279 6.769654 6.535002 6.570473 6.833003 25 C 7.311279 5.579270 5.285957 5.210503 5.525360 26 C 3.187478 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690362 3.804121 4.784726 4.699762 29 C 4.498675 5.047429 4.346545 5.135826 5.140770 30 C 4.214213 4.366169 3.844328 4.425915 4.669258 31 C 3.565258 3.092213 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804054 5.818813 34 H 4.338193 2.656878 1.921419 2.480038 3.058311 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685110 5.841077 4.953383 5.698573 37 H 8.522887 6.465572 6.754517 6.299389 7.053930 38 H 9.981493 8.251817 8.484826 8.258918 8.859736 39 H 8.529440 7.239273 6.882690 7.046286 7.166812 40 H 6.775878 5.112867 4.579449 4.582294 4.737588 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323019 6.092461 5.430839 6.189789 6.112521 43 H 4.883184 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815837 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451801 2.424431 25 C 4.147988 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207844 6.707899 27 C 4.869647 7.216407 6.519828 10.428447 7.313931 28 C 6.130065 8.517350 7.879108 11.761411 8.698705 29 C 6.577019 8.976595 8.525818 12.817241 9.498396 30 C 5.864122 8.199842 7.933999 12.646728 9.046242 31 C 4.513043 6.827967 6.574225 11.410092 7.713688 32 H 6.742786 7.899967 7.000941 8.754368 7.067408 33 H 5.678763 7.567934 7.152579 11.175946 7.999191 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747245 2.727791 4.584772 2.162842 38 H 6.863005 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765446 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048180 9.605932 13.832881 10.571232 43 H 6.508795 8.762130 8.637899 13.545656 9.826042 44 H 3.364401 5.084662 4.956127 9.801096 6.064941 45 H 2.554750 3.868026 3.482109 8.045062 4.412425 46 H 2.756352 4.800024 4.171414 8.521410 5.053211 47 H 2.703751 4.533907 4.422272 9.434098 5.598109 48 H 3.435150 5.727513 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970245 9.002728 8.953856 7.854236 6.653602 27 C 8.631956 9.526690 9.276597 8.065703 6.996297 28 C 10.018271 10.911238 10.636134 9.404706 8.362134 29 C 10.782667 11.776736 11.628585 10.451187 9.325328 30 C 10.267704 11.364889 11.380583 10.295885 9.077249 31 C 8.911576 10.035196 10.113271 9.079636 7.826279 32 H 7.823532 8.251828 7.974958 7.226977 6.743149 33 H 9.005230 9.959577 10.014579 9.120719 8.074695 34 H 5.036425 5.925826 5.772509 4.664976 3.476292 35 H 6.797579 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959395 8.577510 7.315509 6.349744 42 H 11.861374 12.843067 12.665589 11.468488 10.366069 43 H 11.001868 12.151914 12.250622 11.211197 9.959060 44 H 7.010611 8.165471 8.485954 7.726770 6.498297 45 H 5.331467 6.429945 6.739186 6.040909 4.859259 46 H 6.417609 7.396500 7.258845 6.092110 4.864794 47 H 6.812401 7.961411 8.093385 7.110746 5.799121 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430763 6.214689 7.003695 7.075283 33 H 3.018912 3.481531 3.849933 3.845898 3.420914 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273234 9.076806 10.449915 11.099999 10.460124 38 H 9.978295 10.545605 11.931023 12.767668 12.311512 39 H 8.081011 8.106315 9.389816 10.529013 10.516402 40 H 5.844108 6.074381 7.418325 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466087 5.684561 6.107403 5.411575 46 H 3.330385 3.686418 4.788443 5.494101 5.260596 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665499 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954920 4.911328 0.000000 35 H 2.820579 7.100367 4.726618 3.485012 0.000000 36 H 7.826833 8.702815 8.494176 5.181378 5.218365 37 H 9.080444 8.285063 9.183314 5.565396 6.814435 38 H 10.967204 8.999688 10.797542 6.948122 8.936900 39 H 9.378639 7.280417 9.398032 4.963894 8.061438 40 H 7.076284 6.399125 7.495957 2.707398 5.603936 41 H 3.371094 5.068162 4.058603 3.174319 4.530464 42 H 3.392060 7.764001 4.608201 6.933763 6.070017 43 H 2.137565 7.881412 3.954688 6.553471 4.571054 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094197 4.606681 3.797304 2.549807 3.052572 46 H 4.261735 7.299520 6.146614 2.623855 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082652 7.767274 5.619043 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254192 5.385856 42 H 11.086352 12.184540 13.838415 11.504254 9.449579 43 H 9.710696 11.110885 13.067703 11.483670 9.191349 44 H 5.971062 7.013145 8.966884 8.252884 6.073607 45 H 4.767244 5.424327 7.242406 6.626246 4.571490 46 H 5.816238 6.863624 8.427886 6.311724 3.970325 47 H 5.433848 7.013345 8.901919 7.516215 5.117613 48 H 6.732686 8.112858 9.909473 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948247 4.503275 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373108392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829198653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000025 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003182 -0.000002048 2 9 -0.000000497 -0.000001500 -0.000000885 3 9 0.000002321 0.000003050 0.000001470 4 8 0.000000708 0.000000806 0.000000420 5 7 -0.000002105 0.000000784 0.000001058 6 7 -0.000002393 0.000001552 0.000001570 7 7 -0.000002938 0.000002412 0.000002300 8 7 0.000000465 -0.000001030 -0.000000556 9 7 0.000000076 0.000001611 0.000001214 10 6 -0.000002778 0.000002252 0.000002278 11 6 -0.000002544 0.000001164 0.000001322 12 6 -0.000001414 -0.000000235 0.000000130 13 6 0.000000099 -0.000000124 -0.000000074 14 6 0.000000864 -0.000001224 -0.000001160 15 6 0.000002420 -0.000001107 -0.000001352 16 6 0.000000415 -0.000001774 -0.000001207 17 6 -0.000000230 -0.000002830 -0.000001772 18 6 0.000000027 -0.000001649 -0.000001031 19 6 -0.000000219 0.000001277 0.000000598 20 6 -0.000000066 -0.000000862 -0.000000656 21 6 -0.000000833 -0.000001365 -0.000000869 22 6 -0.000000902 -0.000000691 -0.000000238 23 6 0.000000113 0.000000358 0.000000343 24 6 0.000000740 0.000000960 0.000000427 25 6 0.000000590 0.000000368 0.000000061 26 6 0.000000647 0.000000278 0.000000061 27 6 0.000001282 0.000001499 0.000000702 28 6 0.000001619 0.000001928 0.000000840 29 6 0.000001306 0.000001171 0.000000493 30 6 0.000000552 0.000000039 -0.000000118 31 6 0.000000236 -0.000000387 -0.000000353 32 1 -0.000003140 0.000003150 0.000002872 33 1 -0.000002320 0.000000891 0.000001147 34 1 0.000000571 0.000000510 0.000000118 35 1 0.000000412 -0.000001991 -0.000001424 36 1 -0.000000832 -0.000003463 -0.000002144 37 1 -0.000001455 -0.000002302 -0.000001125 38 1 -0.000001446 -0.000001106 -0.000000353 39 1 0.000001369 0.000001858 0.000000894 40 1 0.000001372 0.000000645 0.000000154 41 1 0.000001586 0.000002098 0.000001008 42 1 0.000001562 0.000001549 0.000000643 43 1 0.000000267 -0.000000573 -0.000000441 44 1 -0.000001895 -0.000001039 -0.000000179 45 1 -0.000001802 -0.000000721 -0.000000049 46 1 0.000002900 -0.000000343 -0.000000915 47 1 0.000002903 -0.000001894 -0.000001957 48 1 0.000002788 -0.000000818 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001452 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 0.000000041 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= 2.55D-11 DEPred=-1.07D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.66640255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 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-0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000018 0.000004 NO Predicted change in Energy=-8.477891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151010 5.101073 6 7 0 2.099158 10.864261 5.943963 7 7 0 2.720110 12.465428 4.470021 8 7 0 -0.528352 7.361663 6.474601 9 7 0 3.815259 4.274199 11.918044 10 6 0 3.051925 11.679434 5.526758 11 6 0 1.474359 12.097749 4.227886 12 6 0 -0.145478 10.401979 5.141273 13 6 0 -0.085827 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368461 15 6 0 -1.373737 7.096057 3.443591 16 6 0 -1.518341 7.871265 5.796140 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036881 7.762693 19 6 0 3.017582 4.745695 11.214967 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051706 22 6 0 0.858092 5.860015 10.892431 23 6 0 2.036349 5.324092 10.351617 24 6 0 2.254311 5.359004 8.967168 25 6 0 1.297614 5.920759 8.135309 26 6 0 0.057074 9.646512 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930797 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711744 6.008378 33 1 0 0.825633 12.483188 3.454276 34 1 0 0.860967 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976083 37 1 0 -0.985690 6.857055 10.482779 38 1 0 0.698366 5.840187 11.965565 39 1 0 3.167650 4.944078 8.553197 40 1 0 1.457878 5.943477 7.062756 41 1 0 1.969171 8.714698 2.472976 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551545 0.427776 44 1 0 -0.972224 11.058492 4.867398 45 1 0 -0.283423 10.075677 6.173362 46 1 0 -0.493027 6.482796 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409095 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869598 5.494340 2.822012 0.000000 6 N 5.903547 5.169918 6.066644 3.049076 1.349048 7 N 7.600613 5.291530 5.338548 4.400523 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341736 9 N 9.345731 12.620656 13.038711 8.928114 10.060443 10 C 7.186172 5.817392 5.932489 3.982869 2.080086 11 C 6.561674 3.987718 5.025050 3.737046 1.345318 12 C 4.052625 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307698 8.759632 4.032416 5.282369 19 C 8.185282 11.505860 12.148089 7.894879 9.063123 20 C 3.980492 7.581795 9.431818 4.690864 5.974308 21 C 4.701271 8.664650 10.770027 6.003690 6.946046 22 C 6.075833 9.885874 11.548670 6.882479 7.847690 23 C 6.760518 10.151416 11.123770 6.684770 7.900953 24 C 6.290486 9.250087 9.833359 5.536752 7.061150 25 C 4.973158 7.935800 8.917143 4.407170 6.050376 26 C 5.253350 2.376715 3.627328 2.356213 2.963610 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922778 2.347202 3.613452 4.795263 4.638894 31 C 5.590266 1.356292 4.072519 3.683150 3.632078 32 H 7.976568 6.891715 6.553117 4.702679 3.121997 33 H 6.739749 3.371363 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360546 4.109056 36 H 2.451842 7.209384 10.602738 6.007184 6.785043 37 H 4.427605 8.672823 11.300094 6.506788 7.189658 38 H 6.778052 10.747001 12.588998 7.901564 8.687696 39 H 7.115989 9.694365 9.672128 5.731786 7.401215 40 H 4.910689 7.321570 7.925042 3.572333 5.577200 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016781 43 H 7.363399 2.559503 4.513597 5.765325 5.376941 44 H 4.115159 2.312182 6.119312 3.364116 2.073144 45 H 3.468120 3.841208 6.736670 2.722466 2.044615 46 H 4.222895 4.648064 5.540259 2.598877 5.137939 47 H 3.519452 4.381916 6.627880 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373324 0.000000 9 N 9.058894 11.125135 7.617773 0.000000 10 C 1.321489 1.358154 5.688580 9.811663 0.000000 11 C 2.203812 1.321254 5.611514 11.217232 2.085850 12 C 2.428252 3.594440 3.341837 9.957999 3.464662 13 C 3.270818 4.339002 2.937754 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157886 10.329807 6.703239 16 C 4.697465 6.389788 1.303871 8.880534 5.955002 17 C 5.975132 7.989155 2.304894 7.760506 7.295623 18 C 5.184264 7.302429 1.376093 6.856753 6.486260 19 C 8.127965 10.255586 6.472094 1.163149 8.968479 20 C 5.548385 7.778876 2.454813 5.389979 6.765628 21 C 6.433619 8.692760 3.724315 4.831485 7.614254 22 C 7.146332 9.399252 4.867689 3.508779 8.213951 23 C 7.079889 9.276819 5.075494 2.592391 8.043695 24 C 6.282650 8.422741 4.238720 3.510132 7.240197 25 C 5.466505 7.634822 2.858025 4.833092 6.560829 26 C 3.970478 4.236543 4.396730 11.259698 4.553494 27 C 4.302737 4.256870 5.161151 11.412799 4.605521 28 C 5.370638 4.787569 6.516201 12.722896 5.422547 29 C 6.071526 5.271227 7.188680 13.818819 6.119110 30 C 5.841234 5.250458 6.664542 13.701315 6.079297 31 C 4.860595 4.753975 5.332191 12.487254 5.347592 32 H 2.100277 2.150284 6.310790 9.501740 1.081547 33 H 3.231305 2.149673 6.098004 12.163911 3.146042 34 H 3.220334 4.959848 1.883495 8.088091 4.327514 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837852 8.880971 3.348658 7.721341 8.147734 37 H 6.795207 9.018872 4.065621 5.637397 8.007485 38 H 7.966381 10.206098 5.828414 3.488495 9.005236 39 H 6.557313 8.569908 4.881160 3.491465 7.384968 40 H 5.086949 7.131012 2.510436 5.649563 6.148290 41 H 4.084761 4.315099 4.907273 10.598839 4.391766 42 H 7.009727 5.978379 8.265160 14.817332 6.928567 43 H 6.645925 5.945733 7.426262 14.618495 6.865292 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520156 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840565 2.961150 9.583722 6.565428 47 H 6.613383 7.834643 3.474053 10.542408 7.680086 48 H 6.031490 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952645 2.505942 1.501793 2.481197 17 C 7.158656 4.731511 4.782190 3.914760 4.692838 18 C 6.609501 4.329697 4.227929 3.662465 4.346791 19 C 10.259314 8.881905 8.854028 8.890794 9.230501 20 C 7.305627 5.296644 5.227193 4.916818 5.465514 21 C 8.280686 6.320726 6.463670 6.130271 6.765418 22 C 9.149059 7.396783 7.524677 7.324618 7.873632 23 C 9.148680 7.595589 7.557667 7.515907 7.905021 24 C 8.275253 6.769642 6.534994 6.570471 6.833007 25 C 7.311251 5.579255 5.285947 5.210501 5.525365 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557401 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498677 5.047431 4.346545 5.135824 5.140766 30 C 4.214217 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548028 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338185 2.656878 1.921419 2.480037 3.058312 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077957 5.685117 5.841079 4.953382 5.698569 37 H 8.522934 6.465610 6.754540 6.299397 7.053925 38 H 9.981529 8.251846 8.484844 8.258923 8.859732 39 H 8.529395 7.239249 6.882675 7.046282 7.166819 40 H 6.775826 5.112835 4.579427 4.582289 4.737598 41 H 3.843122 3.799799 2.721869 3.875350 3.838897 42 H 5.323022 6.092463 5.430839 6.189788 6.112516 43 H 4.883191 5.049012 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451353 2.424025 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199844 7.934001 12.646731 9.046244 31 C 4.513044 6.827969 6.574228 11.410095 7.713690 32 H 6.742782 7.899965 7.000937 8.754359 7.067402 33 H 5.678765 7.567944 7.152583 11.175944 7.999193 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241523 9.657875 6.846729 42 H 7.644975 10.048181 9.605933 13.832883 10.571233 43 H 6.508796 8.762132 8.637901 13.545659 9.826044 44 H 3.364406 5.084672 4.956135 9.801101 6.064948 45 H 2.554750 3.868032 3.482116 8.045068 4.412431 46 H 2.756353 4.800022 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422268 9.434096 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953858 7.854228 6.653592 27 C 8.631968 9.526701 9.276599 8.065693 6.996286 28 C 10.018283 10.911249 10.636136 9.404696 8.362123 29 C 10.782679 11.776748 11.628587 10.451178 9.325318 30 C 10.267717 11.364901 11.380585 10.295877 9.077240 31 C 8.911589 10.035208 10.113274 9.079628 7.826271 32 H 7.823554 8.251847 7.974950 7.226938 6.743109 33 H 9.005256 9.959599 10.014579 9.120696 8.074670 34 H 5.036437 5.925837 5.772512 4.664968 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278577 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159023 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577512 7.315499 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366059 43 H 11.001881 12.151926 12.250625 11.211190 9.959052 44 H 7.010635 8.165492 8.485960 7.726760 6.498285 45 H 5.331492 6.429968 6.739192 6.040898 4.859244 46 H 6.417607 7.396498 7.258847 6.092117 4.864801 47 H 6.812390 7.961402 8.093383 7.110752 5.799129 48 H 7.819727 8.912243 8.891409 7.766871 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430773 6.214703 7.003709 7.075295 33 H 3.018905 3.481519 3.849923 3.845894 3.420914 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449936 11.100020 10.460147 38 H 9.978312 10.545622 11.931041 12.767686 12.311530 39 H 8.080995 8.106296 9.389797 10.528995 10.516386 40 H 5.844086 6.074357 7.418302 8.428354 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384314 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954914 4.911319 0.000000 35 H 2.820579 7.100366 4.726620 3.485011 0.000000 36 H 7.826835 8.702814 8.494187 5.181380 5.218363 37 H 9.080467 8.285107 9.183360 5.565415 6.814443 38 H 10.967222 8.999725 10.797578 6.948137 8.936906 39 H 9.378623 7.280353 9.397990 4.963879 8.061433 40 H 7.076265 6.399059 7.495910 2.707371 5.603930 41 H 3.371094 5.068171 4.058589 3.174318 4.530463 42 H 3.392060 7.764018 4.608197 6.933762 6.070017 43 H 2.137565 7.881423 3.954692 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549808 3.052568 46 H 4.261731 7.299517 6.146605 2.623856 3.063630 47 H 4.435728 8.523278 6.748378 3.873244 2.518946 48 H 3.082649 7.767277 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737218 9.999350 7.254173 5.385830 42 H 11.086352 12.184562 13.838433 11.504236 9.449558 43 H 9.710698 11.110908 13.067721 11.483655 9.191331 44 H 5.971072 7.013185 8.966915 8.252863 6.073580 45 H 4.767251 5.424369 7.242437 6.626223 4.571458 46 H 5.816236 6.863619 8.427882 6.311734 3.970339 47 H 5.433840 7.013328 8.901905 7.516227 5.117631 48 H 6.732682 8.112856 9.909472 8.021023 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458492 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371594660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827685035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000022 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000003254 -0.000002097 2 9 -0.000000438 -0.000001538 -0.000000905 3 9 0.000002324 0.000003053 0.000001442 4 8 0.000000666 0.000000883 0.000000370 5 7 -0.000002147 0.000000742 0.000000964 6 7 -0.000002305 0.000001366 0.000001539 7 7 -0.000002905 0.000002251 0.000002223 8 7 0.000000409 -0.000000948 -0.000000952 9 7 -0.000000071 0.000001733 0.000001083 10 6 -0.000002889 0.000002528 0.000002278 11 6 -0.000002355 0.000001369 0.000001523 12 6 -0.000001541 -0.000000464 0.000000113 13 6 0.000000213 -0.000000086 -0.000000137 14 6 0.000000789 -0.000001351 -0.000000962 15 6 0.000002474 -0.000001052 -0.000001278 16 6 0.000000325 -0.000001647 -0.000001280 17 6 -0.000000620 -0.000002797 -0.000001743 18 6 -0.000000087 -0.000001529 -0.000001008 19 6 -0.000000076 0.000001134 0.000000714 20 6 -0.000000017 -0.000000919 -0.000000509 21 6 -0.000000821 -0.000001381 -0.000000546 22 6 -0.000000658 -0.000000778 -0.000000326 23 6 -0.000000085 0.000000486 0.000000329 24 6 0.000000746 0.000000917 0.000000582 25 6 0.000000883 0.000000182 -0.000000027 26 6 0.000000551 0.000000378 0.000000096 27 6 0.000001328 0.000001515 0.000000656 28 6 0.000001643 0.000001912 0.000000897 29 6 0.000001279 0.000001214 0.000000469 30 6 0.000000591 0.000000017 -0.000000130 31 6 0.000000223 -0.000000363 -0.000000274 32 1 -0.000003163 0.000003148 0.000002839 33 1 -0.000002342 0.000000853 0.000001153 34 1 0.000000575 0.000000468 0.000000242 35 1 0.000000406 -0.000002006 -0.000001418 36 1 -0.000000785 -0.000003509 -0.000002087 37 1 -0.000001492 -0.000002214 -0.000001142 38 1 -0.000001444 -0.000001057 -0.000000403 39 1 0.000001320 0.000001841 0.000000882 40 1 0.000001326 0.000000650 0.000000044 41 1 0.000001583 0.000002095 0.000000997 42 1 0.000001559 0.000001547 0.000000647 43 1 0.000000272 -0.000000579 -0.000000452 44 1 -0.000001905 -0.000001027 -0.000000245 45 1 -0.000001785 -0.000000692 -0.000000003 46 1 0.000002856 -0.000000343 -0.000000939 47 1 0.000002900 -0.000001914 -0.000001981 48 1 0.000002789 -0.000000834 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001451 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 0.000000041 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= -4.23D-11 DEPred=-8.48D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.70267665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05134 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 -0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 -0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 -0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 -0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 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D84 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.486509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980039 6.701042 2 9 0 -2.023377 10.794020 2.825016 3 9 0 2.453638 9.489761 0.045730 4 8 0 1.048729 8.394751 4.496552 5 7 0 1.085624 11.151010 5.101073 6 7 0 2.099158 10.864260 5.943958 7 7 0 2.720094 12.465442 4.470025 8 7 0 -0.528353 7.361657 6.474598 9 7 0 3.815258 4.274197 11.918043 10 6 0 3.051918 11.679442 5.526755 11 6 0 1.474344 12.097758 4.227893 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085827 9.166862 4.199560 14 6 0 -1.387691 8.318524 4.368458 15 6 0 -1.373732 7.096052 3.443589 16 6 0 -1.518341 7.871259 5.796137 17 6 0 -2.201460 7.295590 8.058544 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017580 4.745693 11.214965 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089176 6.422554 10.051708 22 6 0 0.858108 5.860045 10.892433 23 6 0 2.036347 5.324090 10.351615 24 6 0 2.254294 5.358970 8.967164 25 6 0 1.297599 5.920726 8.135304 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329749 2.026561 28 6 0 1.341941 9.809638 0.732623 29 6 0 0.382605 10.608169 0.125784 30 6 0 -0.760668 10.930800 0.851133 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019775 11.711754 6.008370 33 1 0 0.825613 12.483198 3.454289 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739452 7.102575 8.976083 37 1 0 -0.985662 6.857112 10.482781 38 1 0 0.698394 5.840242 11.965569 39 1 0 3.167621 4.944018 8.553191 40 1 0 1.457850 5.943421 7.062748 41 1 0 1.969176 8.714703 2.472979 42 1 0 0.530398 10.966651 -0.887191 43 1 0 -1.543314 11.551547 0.427778 44 1 0 -0.972229 11.058484 4.867400 45 1 0 -0.283424 10.075670 6.173363 46 1 0 -0.493022 6.482790 3.647101 47 1 0 -2.268684 6.487749 3.597694 48 1 0 -1.344296 7.409089 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869595 5.494334 2.822015 0.000000 6 N 5.903546 5.169915 6.066630 3.049074 1.349048 7 N 7.600607 5.291523 5.338545 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341738 9 N 9.345730 12.620653 13.038709 8.928111 10.060444 10 C 7.186169 5.817387 5.932477 3.982873 2.080086 11 C 6.561665 3.987712 5.025053 3.737056 1.345318 12 C 4.052618 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650137 2.943412 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759632 4.032414 5.282366 19 C 8.185281 11.505858 12.148088 7.894876 9.063124 20 C 3.980492 7.581792 9.431818 4.690862 5.974307 21 C 4.701271 8.664637 10.770016 6.003677 6.946022 22 C 6.075834 9.885863 11.548659 6.882468 7.847670 23 C 6.760517 10.151414 11.123769 6.684767 7.900953 24 C 6.290484 9.250093 9.833370 5.536761 7.061174 25 C 4.973157 7.935807 8.917155 4.407182 6.050401 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356292 4.072519 3.683150 3.632073 32 H 7.976568 6.891710 6.553100 4.702681 3.121996 33 H 6.739737 3.371357 4.819690 4.225102 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007182 6.785037 37 H 4.427607 8.672800 11.300074 6.506767 7.189615 38 H 6.778054 10.746984 12.588981 7.901548 8.687663 39 H 7.115987 9.694379 9.672148 5.731804 7.401255 40 H 4.910685 7.321587 7.925066 3.572361 5.577249 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115148 2.312182 6.119311 3.364116 2.073144 45 H 3.468114 3.841210 6.736668 2.722465 2.044616 46 H 4.222898 4.648066 5.540267 2.598877 5.137940 47 H 3.519459 4.381915 6.627884 3.930628 5.937805 48 H 4.645588 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058898 11.125145 7.617772 0.000000 10 C 1.321489 1.358154 5.688587 9.811672 0.000000 11 C 2.203812 1.321254 5.611518 11.217237 2.085850 12 C 2.428253 3.594440 3.341835 9.957995 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329804 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955005 17 C 5.975132 7.989151 2.304894 7.760505 7.295622 18 C 5.184265 7.302430 1.376093 6.856753 6.486263 19 C 8.127969 10.255595 6.472093 1.163149 8.968489 20 C 5.548388 7.778880 2.454813 5.389978 6.765633 21 C 6.433597 8.692737 3.724312 4.831485 7.614233 22 C 7.146313 9.399233 4.867687 3.508778 8.213933 23 C 7.079892 9.276827 5.075493 2.592391 8.043703 24 C 6.282680 8.422777 4.238722 3.510132 7.240234 25 C 5.466537 7.634859 2.858028 4.833092 6.560867 26 C 3.970470 4.236542 4.396730 11.259695 4.553489 27 C 4.302726 4.256870 5.161152 11.412796 4.605513 28 C 5.370625 4.787564 6.516202 12.722893 5.422536 29 C 6.071514 5.271219 7.188681 13.818816 6.119097 30 C 5.841224 5.250449 6.664542 13.701313 6.079287 31 C 4.860588 4.753969 5.332191 12.487251 5.347585 32 H 2.100277 2.150284 6.310799 9.501753 1.081547 33 H 3.231305 2.149673 6.098006 12.163914 3.146041 34 H 3.220336 4.959858 1.883494 8.088089 4.327521 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837851 8.880965 3.348658 7.721338 8.147732 37 H 6.795165 9.018826 4.065615 5.637398 8.007441 38 H 7.966348 10.206063 5.828410 3.488495 9.005201 39 H 6.557360 8.569967 4.881163 3.491464 7.385028 40 H 5.087006 7.131075 2.510442 5.649563 6.148355 41 H 4.084750 4.315103 4.907274 10.598837 4.391760 42 H 7.009714 5.978370 8.265161 14.817330 6.928552 43 H 6.645916 5.945722 7.426261 14.618492 6.865281 44 H 3.260386 3.971233 4.055446 10.893032 4.124815 45 H 2.520158 4.199225 2.741642 9.135514 3.756953 46 H 5.585000 6.840573 2.961147 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542408 7.680089 48 H 6.031485 6.810635 4.159025 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158649 4.731503 4.782188 3.914761 4.692842 18 C 6.609499 4.329692 4.227927 3.662465 4.346791 19 C 10.259319 8.881901 8.854026 8.890793 9.230498 20 C 7.305627 5.296639 5.227191 4.916817 5.465514 21 C 8.280662 6.320703 6.463657 6.130267 6.765421 22 C 9.149039 7.396764 7.524666 7.324615 7.873633 23 C 9.148683 7.595585 7.557665 7.515906 7.905019 24 C 8.275281 6.769655 6.535002 6.570473 6.833002 25 C 7.311281 5.579271 5.285957 5.210503 5.525359 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690362 3.804121 4.784726 4.699762 29 C 4.498674 5.047430 4.346545 5.135826 5.140770 30 C 4.214212 4.366169 3.844328 4.425915 4.669258 31 C 3.565257 3.092213 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480038 3.058310 35 H 4.872048 2.747356 2.170376 1.093202 2.158649 36 H 8.077948 5.685109 5.841077 4.953383 5.698573 37 H 8.522888 6.465572 6.754518 6.299389 7.053930 38 H 9.981494 8.251818 8.484827 8.258918 8.859735 39 H 8.529442 7.239274 6.882691 7.046286 7.166810 40 H 6.775880 5.112868 4.579449 4.582294 4.737587 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323018 6.092461 5.430839 6.189789 6.112521 43 H 4.883184 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147988 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207844 6.707899 27 C 4.869647 7.216407 6.519828 10.428447 7.313931 28 C 6.130065 8.517350 7.879108 11.761411 8.698705 29 C 6.577019 8.976595 8.525818 12.817241 9.498396 30 C 5.864121 8.199842 7.933999 12.646728 9.046242 31 C 4.513043 6.827967 6.574225 11.410092 7.713688 32 H 6.742786 7.899967 7.000942 8.754372 7.067410 33 H 5.678763 7.567934 7.152579 11.175948 7.999192 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747245 2.727791 4.584772 2.162842 38 H 6.863005 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765446 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241522 9.657873 6.846728 42 H 7.644976 10.048180 9.605932 13.832881 10.571232 43 H 6.508795 8.762130 8.637899 13.545657 9.826042 44 H 3.364401 5.084661 4.956127 9.801096 6.064941 45 H 2.554750 3.868025 3.482110 8.045063 4.412426 46 H 2.756352 4.800024 4.171413 8.521408 5.053211 47 H 2.703751 4.533907 4.422272 9.434096 5.598108 48 H 3.435150 5.727513 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970245 9.002728 8.953856 7.854237 6.653603 27 C 8.631956 9.526690 9.276597 8.065703 6.996297 28 C 10.018271 10.911238 10.636134 9.404706 8.362134 29 C 10.782667 11.776736 11.628585 10.451187 9.325329 30 C 10.267705 11.364889 11.380583 10.295885 9.077250 31 C 8.911576 10.035196 10.113271 9.079636 7.826280 32 H 7.823534 8.251831 7.974962 7.226981 6.743152 33 H 9.005231 9.959579 10.014581 9.120721 8.074696 34 H 5.036425 5.925826 5.772510 4.664976 3.476292 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959395 8.577510 7.315509 6.349744 42 H 11.861374 12.843067 12.665589 11.468488 10.366069 43 H 11.001868 12.151914 12.250622 11.211198 9.959061 44 H 7.010612 8.165471 8.485955 7.726770 6.498298 45 H 5.331467 6.429946 6.739187 6.040910 4.859260 46 H 6.417609 7.396499 7.258843 6.092109 4.864792 47 H 6.812401 7.961410 8.093383 7.110744 5.799120 48 H 7.819728 8.912243 8.891406 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003694 7.075283 33 H 3.018912 3.481531 3.849933 3.845898 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273234 9.076806 10.449915 11.099999 10.460125 38 H 9.978295 10.545605 11.931023 12.767668 12.311512 39 H 8.081011 8.106315 9.389816 10.529013 10.516402 40 H 5.844108 6.074381 7.418325 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951898 4.023862 45 H 3.453018 4.466087 5.684561 6.107403 5.411575 46 H 3.330385 3.686418 4.788443 5.494101 5.260596 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665500 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911329 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826833 8.702815 8.494175 5.181378 5.218364 37 H 9.080444 8.285064 9.183314 5.565396 6.814435 38 H 10.967204 8.999691 10.797543 6.948122 8.936901 39 H 9.378639 7.280421 9.398034 4.963894 8.061438 40 H 7.076284 6.399128 7.495958 2.707399 5.603936 41 H 3.371094 5.068162 4.058604 3.174318 4.530464 42 H 3.392060 7.764000 4.608200 6.933762 6.070017 43 H 2.137565 7.881411 3.954688 6.553471 4.571054 44 H 2.792004 5.162236 2.694240 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261735 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873244 2.518946 48 H 3.082652 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254193 5.385856 42 H 11.086352 12.184540 13.838415 11.504254 9.449579 43 H 9.710696 11.110886 13.067703 11.483670 9.191349 44 H 5.971061 7.013145 8.966885 8.252885 6.073608 45 H 4.767243 5.424328 7.242407 6.626246 4.571490 46 H 5.816239 6.863624 8.427885 6.311723 3.970324 47 H 5.433849 7.013345 8.901918 7.516214 5.117612 48 H 6.732686 8.112858 9.909472 8.021016 5.636708 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503276 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928898 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0373108677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9829198934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000021 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003189 -0.000002042 2 9 -0.000000486 -0.000001508 -0.000000884 3 9 0.000002333 0.000003047 0.000001460 4 8 0.000000700 0.000000805 0.000000428 5 7 -0.000002111 0.000000745 0.000001075 6 7 -0.000002428 0.000001564 0.000001542 7 7 -0.000002901 0.000002416 0.000002290 8 7 0.000000458 -0.000001006 -0.000000608 9 7 0.000000040 0.000001635 0.000001183 10 6 -0.000002785 0.000002268 0.000002269 11 6 -0.000002536 0.000001165 0.000001365 12 6 -0.000001406 -0.000000246 0.000000125 13 6 0.000000108 -0.000000106 -0.000000087 14 6 0.000000859 -0.000001222 -0.000001147 15 6 0.000002422 -0.000001109 -0.000001350 16 6 0.000000443 -0.000001804 -0.000001164 17 6 -0.000000272 -0.000002821 -0.000001770 18 6 -0.000000005 -0.000001626 -0.000001084 19 6 -0.000000086 0.000001195 0.000000710 20 6 -0.000000083 -0.000000854 -0.000000659 21 6 -0.000000841 -0.000001373 -0.000000781 22 6 -0.000000934 -0.000000672 -0.000000234 23 6 0.000000059 0.000000388 0.000000334 24 6 0.000000745 0.000000960 0.000000383 25 6 0.000000651 0.000000344 0.000000008 26 6 0.000000622 0.000000292 0.000000058 27 6 0.000001265 0.000001500 0.000000721 28 6 0.000001625 0.000001928 0.000000839 29 6 0.000001286 0.000001181 0.000000488 30 6 0.000000550 0.000000033 -0.000000103 31 6 0.000000261 -0.000000394 -0.000000347 32 1 -0.000003134 0.000003152 0.000002872 33 1 -0.000002325 0.000000894 0.000001138 34 1 0.000000576 0.000000510 0.000000122 35 1 0.000000411 -0.000001991 -0.000001425 36 1 -0.000000828 -0.000003464 -0.000002136 37 1 -0.000001460 -0.000002296 -0.000001136 38 1 -0.000001448 -0.000001105 -0.000000356 39 1 0.000001376 0.000001855 0.000000887 40 1 0.000001360 0.000000651 0.000000149 41 1 0.000001590 0.000002096 0.000001007 42 1 0.000001565 0.000001549 0.000000640 43 1 0.000000271 -0.000000574 -0.000000442 44 1 -0.000001895 -0.000001037 -0.000000185 45 1 -0.000001802 -0.000000719 -0.000000058 46 1 0.000002895 -0.000000342 -0.000000917 47 1 0.000002902 -0.000001896 -0.000001959 48 1 0.000002787 -0.000000819 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 Search for a local minimum. Step number 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= 2.41D-11 DEPred=-8.49D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.32790033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-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 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.022390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085629 11.151010 5.101073 6 7 0 2.099157 10.864261 5.943964 7 7 0 2.720110 12.465427 4.470022 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815260 4.274199 11.918044 10 6 0 3.051925 11.679433 5.526760 11 6 0 1.474360 12.097749 4.227887 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368461 15 6 0 -1.373737 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036881 7.762693 19 6 0 3.017582 4.745696 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051706 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036349 5.324093 10.351617 24 6 0 2.254311 5.359003 8.967168 25 6 0 1.297614 5.920759 8.135309 26 6 0 0.057074 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930797 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019779 11.711743 6.008380 33 1 0 0.825634 12.483187 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951523 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985689 6.857057 10.482779 38 1 0 0.698367 5.840189 11.965564 39 1 0 3.167649 4.944076 8.553197 40 1 0 1.457878 5.943476 7.062755 41 1 0 1.969171 8.714698 2.472976 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551545 0.427775 44 1 0 -0.972225 11.058492 4.867397 45 1 0 -0.283424 10.075677 6.173361 46 1 0 -0.493027 6.482796 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409095 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869598 5.494340 2.822012 0.000000 6 N 5.903546 5.169919 6.066645 3.049076 1.349048 7 N 7.600613 5.291531 5.338549 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732607 4.341735 9 N 9.345731 12.620656 13.038711 8.928113 10.060442 10 C 7.186171 5.817392 5.932490 3.982868 2.080086 11 C 6.561673 3.987719 5.025050 3.737046 1.345318 12 C 4.052624 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945673 5.866504 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505860 12.148089 7.894878 9.063121 20 C 3.980492 7.581795 9.431818 4.690864 5.974307 21 C 4.701271 8.664649 10.770027 6.003689 6.946045 22 C 6.075833 9.885874 11.548669 6.882478 7.847688 23 C 6.760518 10.151416 11.123769 6.684769 7.900952 24 C 6.290486 9.250087 9.833359 5.536752 7.061150 25 C 4.973158 7.935800 8.917143 4.407170 6.050376 26 C 5.253349 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053957 30 C 6.922778 2.347202 3.613452 4.795263 4.638894 31 C 5.590266 1.356292 4.072519 3.683150 3.632078 32 H 7.976567 6.891716 6.553119 4.702678 3.121997 33 H 6.739749 3.371364 4.819677 4.225091 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602737 6.007183 6.785042 37 H 4.427605 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.747000 12.588997 7.901563 8.687694 39 H 7.115989 9.694365 9.672128 5.731786 7.401215 40 H 4.910689 7.321571 7.925043 3.572334 5.577201 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115159 2.312182 6.119312 3.364116 2.073144 45 H 3.468119 3.841208 6.736670 2.722466 2.044615 46 H 4.222896 4.648064 5.540259 2.598877 5.137939 47 H 3.519452 4.381916 6.627880 3.930628 5.937805 48 H 4.645584 3.478846 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410621 6.373324 0.000000 9 N 9.058892 11.125133 7.617773 0.000000 10 C 1.321489 1.358154 5.688579 9.811660 0.000000 11 C 2.203812 1.321254 5.611514 11.217230 2.085850 12 C 2.428252 3.594440 3.341837 9.957999 3.464662 13 C 3.270818 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329807 6.703239 16 C 4.697464 6.389788 1.303871 8.880534 5.955002 17 C 5.975131 7.989154 2.304894 7.760506 7.295621 18 C 5.184262 7.302428 1.376093 6.856753 6.486259 19 C 8.127964 10.255584 6.472094 1.163149 8.968477 20 C 5.548384 7.778875 2.454813 5.389979 6.765626 21 C 6.433617 8.692757 3.724315 4.831485 7.614252 22 C 7.146329 9.399250 4.867689 3.508779 8.213948 23 C 7.079887 9.276817 5.075494 2.592391 8.043692 24 C 6.282650 8.422740 4.238721 3.510132 7.240195 25 C 5.466505 7.634822 2.858026 4.833092 6.560828 26 C 3.970478 4.236543 4.396730 11.259697 4.553495 27 C 4.302738 4.256870 5.161151 11.412798 4.605522 28 C 5.370639 4.787569 6.516201 12.722895 5.422548 29 C 6.071527 5.271228 7.188680 13.818818 6.119111 30 C 5.841234 5.250459 6.664542 13.701315 6.079298 31 C 4.860595 4.753976 5.332191 12.487254 5.347593 32 H 2.100277 2.150284 6.310789 9.501737 1.081547 33 H 3.231305 2.149673 6.098004 12.163909 3.146042 34 H 3.220333 4.959848 1.883494 8.088091 4.327513 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837850 8.880970 3.348658 7.721341 8.147732 37 H 6.795204 9.018869 4.065621 5.637397 8.007482 38 H 7.966378 10.206095 5.828414 3.488495 9.005232 39 H 6.557313 8.569908 4.881160 3.491465 7.384968 40 H 5.086949 7.131013 2.510436 5.649563 6.148290 41 H 4.084762 4.315099 4.907273 10.598838 4.391766 42 H 7.009727 5.978380 8.265160 14.817332 6.928568 43 H 6.645925 5.945734 7.426262 14.618494 6.865293 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840565 2.961150 9.583722 6.565428 47 H 6.613383 7.834643 3.474053 10.542408 7.680086 48 H 6.031490 6.810634 4.159028 11.274091 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158655 4.731510 4.782190 3.914760 4.692839 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259312 8.881904 8.854028 8.890794 9.230501 20 C 7.305626 5.296644 5.227193 4.916818 5.465514 21 C 8.280684 6.320725 6.463670 6.130271 6.765418 22 C 9.149057 7.396783 7.524677 7.324618 7.873632 23 C 9.148678 7.595589 7.557667 7.515907 7.905021 24 C 8.275252 6.769642 6.534994 6.570471 6.833007 25 C 7.311251 5.579256 5.285947 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557401 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498677 5.047431 4.346545 5.135824 5.140766 30 C 4.214218 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338184 2.656878 1.921419 2.480037 3.058312 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077956 5.685116 5.841079 4.953382 5.698569 37 H 8.522932 6.465609 6.754539 6.299396 7.053925 38 H 9.981527 8.251845 8.484843 8.258923 8.859732 39 H 8.529394 7.239250 6.882675 7.046282 7.166818 40 H 6.775827 5.112836 4.579427 4.582289 4.737598 41 H 3.843122 3.799799 2.721869 3.875350 3.838897 42 H 5.323022 6.092463 5.430839 6.189788 6.112516 43 H 4.883191 5.049012 4.694394 5.099569 5.382869 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507813 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410516 3.771907 2.451352 2.424025 23 C 6.314766 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869646 7.216407 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742781 7.899964 7.000935 8.754356 7.067399 33 H 5.678765 7.567943 7.152583 11.175943 7.999192 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846729 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545659 9.826044 44 H 3.364406 5.084672 4.956135 9.801101 6.064948 45 H 2.554750 3.868032 3.482115 8.045068 4.412431 46 H 2.756353 4.800022 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422268 9.434096 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002739 8.953858 7.854228 6.653592 27 C 8.631967 9.526700 9.276599 8.065693 6.996286 28 C 10.018283 10.911248 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451178 9.325318 30 C 10.267717 11.364900 11.380585 10.295877 9.077240 31 C 8.911589 10.035207 10.113273 9.079628 7.826271 32 H 7.823551 8.251844 7.974947 7.226936 6.743108 33 H 9.005254 9.959598 10.014577 9.120695 8.074670 34 H 5.036436 5.925836 5.772512 4.664968 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577511 7.315499 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366059 43 H 11.001880 12.151926 12.250624 11.211190 9.959052 44 H 7.010635 8.165492 8.485960 7.726760 6.498286 45 H 5.331491 6.429967 6.739192 6.040899 4.859245 46 H 6.417607 7.396498 7.258847 6.092117 4.864801 47 H 6.812390 7.961402 8.093383 7.110752 5.799129 48 H 7.819727 8.912243 8.891409 7.766871 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522111 5.430774 6.214704 7.003711 7.075296 33 H 3.018905 3.481519 3.849922 3.845894 3.420914 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080995 8.106296 9.389797 10.528995 10.516386 40 H 5.844087 6.074358 7.418303 8.428354 8.269198 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951897 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954914 4.911319 0.000000 35 H 2.820579 7.100366 4.726621 3.485011 0.000000 36 H 7.826835 8.702812 8.494186 5.181380 5.218363 37 H 9.080466 8.285103 9.183359 5.565414 6.814443 38 H 10.967221 8.999721 10.797576 6.948136 8.936906 39 H 9.378624 7.280353 9.397990 4.963879 8.061433 40 H 7.076265 6.399059 7.495910 2.707372 5.603930 41 H 3.371094 5.068171 4.058589 3.174318 4.530463 42 H 3.392060 7.764019 4.608197 6.933762 6.070017 43 H 2.137565 7.881425 3.954693 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549808 3.052568 46 H 4.261731 7.299517 6.146605 2.623856 3.063630 47 H 4.435728 8.523278 6.748378 3.873244 2.518946 48 H 3.082649 7.767277 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254173 5.385830 42 H 11.086352 12.184561 13.838432 11.504237 9.449559 43 H 9.710698 11.110907 13.067720 11.483655 9.191331 44 H 5.971071 7.013184 8.966914 8.252864 6.073581 45 H 4.767250 5.424368 7.242436 6.626224 4.571459 46 H 5.816237 6.863620 8.427882 6.311734 3.970339 47 H 5.433841 7.013329 8.901905 7.516227 5.117631 48 H 6.732682 8.112856 9.909472 8.021023 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540848 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458492 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372008076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828098447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000003247 -0.000002101 2 9 -0.000000451 -0.000001531 -0.000000904 3 9 0.000002315 0.000003056 0.000001449 4 8 0.000000668 0.000000882 0.000000358 5 7 -0.000002140 0.000000761 0.000000954 6 7 -0.000002283 0.000001345 0.000001556 7 7 -0.000002930 0.000002239 0.000002235 8 7 0.000000410 -0.000000980 -0.000000870 9 7 -0.000000107 0.000001754 0.000001049 10 6 -0.000002890 0.000002534 0.000002275 11 6 -0.000002349 0.000001380 0.000001497 12 6 -0.000001550 -0.000000466 0.000000121 13 6 0.000000228 -0.000000094 -0.000000127 14 6 0.000000791 -0.000001359 -0.000000973 15 6 0.000002476 -0.000001048 -0.000001279 16 6 0.000000323 -0.000001631 -0.000001293 17 6 -0.000000563 -0.000002811 -0.000001745 18 6 -0.000000050 -0.000001544 -0.000000987 19 6 0.000000215 0.000000962 0.000000971 20 6 -0.000000022 -0.000000920 -0.000000502 21 6 -0.000000844 -0.000001351 -0.000000688 22 6 -0.000000862 -0.000000684 -0.000000261 23 6 -0.000000174 0.000000538 0.000000237 24 6 0.000000755 0.000000940 0.000000347 25 6 0.000000767 0.000000235 -0.000000010 26 6 0.000000561 0.000000373 0.000000102 27 6 0.000001344 0.000001514 0.000000638 28 6 0.000001637 0.000001911 0.000000899 29 6 0.000001289 0.000001209 0.000000473 30 6 0.000000597 0.000000020 -0.000000143 31 6 0.000000211 -0.000000358 -0.000000282 32 1 -0.000003169 0.000003145 0.000002839 33 1 -0.000002343 0.000000849 0.000001154 34 1 0.000000564 0.000000470 0.000000244 35 1 0.000000402 -0.000002002 -0.000001420 36 1 -0.000000781 -0.000003508 -0.000002098 37 1 -0.000001469 -0.000002229 -0.000001135 38 1 -0.000001424 -0.000001074 -0.000000345 39 1 0.000001370 0.000001814 0.000000895 40 1 0.000001339 0.000000642 0.000000070 41 1 0.000001580 0.000002097 0.000000998 42 1 0.000001557 0.000001546 0.000000650 43 1 0.000000270 -0.000000578 -0.000000452 44 1 -0.000001906 -0.000001024 -0.000000246 45 1 -0.000001786 -0.000000691 0.000000006 46 1 0.000002859 -0.000000343 -0.000000937 47 1 0.000002898 -0.000001914 -0.000001979 48 1 0.000002789 -0.000000833 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000037 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= -2.55D-11 DEPred=-8.02D-12 R= 3.17D+00 Trust test= 3.17D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.43266866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 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0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.305138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023377 10.794020 2.825015 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048729 8.394752 4.496553 5 7 0 1.085624 11.151010 5.101073 6 7 0 2.099158 10.864261 5.943957 7 7 0 2.720093 12.465443 4.470024 8 7 0 -0.528353 7.361657 6.474598 9 7 0 3.815257 4.274195 11.918043 10 6 0 3.051918 11.679443 5.526754 11 6 0 1.474344 12.097759 4.227892 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387690 8.318524 4.368458 15 6 0 -1.373731 7.096051 3.443589 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201460 7.295591 8.058544 18 6 0 -0.887475 7.036880 7.762691 19 6 0 3.017580 4.745691 11.214965 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089175 6.422554 10.051708 22 6 0 0.858108 5.860045 10.892433 23 6 0 2.036347 5.324089 10.351615 24 6 0 2.254294 5.358968 8.967164 25 6 0 1.297598 5.920725 8.135304 26 6 0 0.057076 9.646511 2.764079 27 6 0 1.197644 9.329749 2.026561 28 6 0 1.341941 9.809638 0.732623 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930800 0.851133 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019774 11.711756 6.008370 33 1 0 0.825612 12.483198 3.454288 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739451 7.102577 8.976084 37 1 0 -0.985661 6.857113 10.482781 38 1 0 0.698394 5.840243 11.965569 39 1 0 3.167620 4.944016 8.553191 40 1 0 1.457850 5.943420 7.062748 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972230 11.058484 4.867400 45 1 0 -0.283424 10.075670 6.173363 46 1 0 -0.493022 6.482790 3.647102 47 1 0 -2.268683 6.487749 3.597694 48 1 0 -1.344295 7.409089 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410550 3.869595 5.494334 2.822015 0.000000 6 N 5.903545 5.169915 6.066629 3.049074 1.349048 7 N 7.600607 5.291523 5.338545 4.400532 2.190307 8 N 2.553942 5.228352 7.399422 2.732606 4.341738 9 N 9.345730 12.620654 13.038710 8.928112 10.060446 10 C 7.186169 5.817386 5.932476 3.982873 2.080086 11 C 6.561665 3.987712 5.025053 3.737056 1.345318 12 C 4.052617 3.007533 5.792421 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650137 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866499 18 C 2.542094 6.307695 8.759632 4.032414 5.282367 19 C 8.185281 11.505859 12.148088 7.894877 9.063125 20 C 3.980492 7.581792 9.431818 4.690862 5.974307 21 C 4.701271 8.664637 10.770016 6.003677 6.946023 22 C 6.075834 9.885863 11.548659 6.882468 7.847670 23 C 6.760517 10.151414 11.123769 6.684768 7.900954 24 C 6.290484 9.250094 9.833370 5.536762 7.061175 25 C 4.973156 7.935808 8.917155 4.407182 6.050403 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053951 30 C 6.922776 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356292 4.072519 3.683151 3.632073 32 H 7.976568 6.891710 6.553100 4.702681 3.121996 33 H 6.739736 3.371357 4.819690 4.225103 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007182 6.785037 37 H 4.427607 8.672800 11.300074 6.506767 7.189614 38 H 6.778054 10.746984 12.588981 7.901548 8.687664 39 H 7.115987 9.694379 9.672149 5.731805 7.401257 40 H 4.910685 7.321587 7.925067 3.572362 5.577250 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363396 2.559503 4.513596 5.765325 5.376935 44 H 4.115147 2.312183 6.119312 3.364116 2.073144 45 H 3.468114 3.841210 6.736668 2.722464 2.044616 46 H 4.222899 4.648066 5.540267 2.598877 5.137940 47 H 3.519460 4.381915 6.627884 3.930628 5.937805 48 H 4.645589 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373331 0.000000 9 N 9.058900 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811675 0.000000 11 C 2.203812 1.321254 5.611519 11.217239 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329804 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975132 7.989151 2.304894 7.760506 7.295622 18 C 5.184266 7.302431 1.376093 6.856753 6.486264 19 C 8.127971 10.255598 6.472093 1.163149 8.968491 20 C 5.548389 7.778881 2.454813 5.389979 6.765635 21 C 6.433597 8.692737 3.724312 4.831485 7.614233 22 C 7.146314 9.399234 4.867687 3.508779 8.213934 23 C 7.079894 9.276829 5.075493 2.592392 8.043705 24 C 6.282682 8.422779 4.238722 3.510132 7.240236 25 C 5.466539 7.634861 2.858028 4.833092 6.560869 26 C 3.970470 4.236541 4.396730 11.259696 4.553489 27 C 4.302726 4.256870 5.161152 11.412797 4.605513 28 C 5.370625 4.787564 6.516202 12.722894 5.422535 29 C 6.071514 5.271218 7.188681 13.818817 6.119096 30 C 5.841224 5.250448 6.664542 13.701313 6.079286 31 C 4.860588 4.753969 5.332191 12.487252 5.347585 32 H 2.100277 2.150284 6.310799 9.501756 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146041 34 H 3.220336 4.959859 1.883494 8.088089 4.327521 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837850 8.880965 3.348658 7.721339 8.147732 37 H 6.795165 9.018826 4.065615 5.637398 8.007441 38 H 7.966348 10.206064 5.828410 3.488495 9.005202 39 H 6.557363 8.569970 4.881163 3.491464 7.385031 40 H 5.087008 7.131077 2.510442 5.649563 6.148357 41 H 4.084750 4.315103 4.907275 10.598837 4.391760 42 H 7.009713 5.978369 8.265161 14.817331 6.928552 43 H 6.645916 5.945722 7.426261 14.618493 6.865281 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840573 2.961147 9.583717 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031485 6.810635 4.159025 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158648 4.731503 4.782188 3.914761 4.692842 18 C 6.609500 4.329692 4.227927 3.662465 4.346791 19 C 10.259321 8.881902 8.854027 8.890793 9.230498 20 C 7.305628 5.296639 5.227191 4.916817 5.465514 21 C 8.280662 6.320703 6.463657 6.130267 6.765421 22 C 9.149040 7.396764 7.524666 7.324615 7.873633 23 C 9.148685 7.595586 7.557665 7.515906 7.905018 24 C 8.275283 6.769656 6.535003 6.570473 6.833001 25 C 7.311282 5.579272 5.285958 5.210503 5.525358 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690362 3.804121 4.784726 4.699762 29 C 4.498674 5.047430 4.346545 5.135826 5.140770 30 C 4.214212 4.366170 3.844328 4.425915 4.669258 31 C 3.565257 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077948 5.685108 5.841077 4.953383 5.698573 37 H 8.522888 6.465572 6.754517 6.299389 7.053929 38 H 9.981495 8.251818 8.484827 8.258918 8.859735 39 H 8.529445 7.239275 6.882691 7.046286 7.166810 40 H 6.775882 5.112869 4.579450 4.582294 4.737587 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323018 6.092461 5.430839 6.189789 6.112521 43 H 4.883183 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207844 6.707899 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864121 8.199842 7.933999 12.646729 9.046242 31 C 4.513043 6.827966 6.574225 11.410093 7.713688 32 H 6.742787 7.899967 7.000943 8.754375 7.067411 33 H 5.678763 7.567933 7.152579 11.175950 7.999192 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747245 2.727791 4.584772 2.162842 38 H 6.863005 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832881 10.571232 43 H 6.508795 8.762130 8.637899 13.545657 9.826043 44 H 3.364400 5.084661 4.956127 9.801097 6.064941 45 H 2.554750 3.868024 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521408 5.053210 47 H 2.703751 4.533907 4.422272 9.434096 5.598108 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970245 9.002728 8.953857 7.854237 6.653603 27 C 8.631956 9.526690 9.276598 8.065703 6.996297 28 C 10.018271 10.911238 10.636134 9.404706 8.362134 29 C 10.782667 11.776737 11.628585 10.451188 9.325329 30 C 10.267705 11.364889 11.380583 10.295886 9.077250 31 C 8.911576 10.035196 10.113272 9.079636 7.826280 32 H 7.823535 8.251832 7.974964 7.226983 6.743154 33 H 9.005231 9.959579 10.014582 9.120723 8.074697 34 H 5.036425 5.925827 5.772510 4.664976 3.476293 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180946 8.959395 8.577511 7.315510 6.349745 42 H 11.861374 12.843067 12.665590 11.468489 10.366069 43 H 11.001868 12.151915 12.250623 11.211198 9.959061 44 H 7.010611 8.165471 8.485955 7.726771 6.498298 45 H 5.331467 6.429946 6.739188 6.040911 4.859260 46 H 6.417608 7.396498 7.258843 6.092108 4.864792 47 H 6.812400 7.961410 8.093383 7.110743 5.799119 48 H 7.819728 8.912243 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003693 7.075282 33 H 3.018912 3.481531 3.849933 3.845898 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273234 9.076806 10.449915 11.099999 10.460124 38 H 9.978295 10.545605 11.931023 12.767668 12.311512 39 H 8.081012 8.106316 9.389816 10.529013 10.516403 40 H 5.844109 6.074382 7.418326 8.428376 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900142 4.951898 4.023862 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665500 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429093 4.954921 4.911329 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826833 8.702815 8.494174 5.181378 5.218364 37 H 9.080444 8.285065 9.183314 5.565396 6.814435 38 H 10.967204 8.999692 10.797543 6.948122 8.936901 39 H 9.378640 7.280424 9.398036 4.963895 8.061438 40 H 7.076285 6.399131 7.495960 2.707400 5.603936 41 H 3.371094 5.068161 4.058604 3.174318 4.530464 42 H 3.392060 7.763999 4.608200 6.933762 6.070017 43 H 2.137565 7.881410 3.954687 6.553471 4.571054 44 H 2.792004 5.162236 2.694240 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261735 7.299520 6.146614 2.623854 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082652 7.767274 5.619042 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254193 5.385856 42 H 11.086351 12.184540 13.838415 11.504255 9.449580 43 H 9.710696 11.110885 13.067703 11.483671 9.191350 44 H 5.971060 7.013145 8.966885 8.252886 6.073609 45 H 4.767242 5.424328 7.242407 6.626248 4.571491 46 H 5.816239 6.863624 8.427884 6.311722 3.970323 47 H 5.433849 7.013345 8.901918 7.516213 5.117611 48 H 6.732687 8.112857 9.909472 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928898 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372713834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828804086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 78. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003195 -0.000002044 2 9 -0.000000474 -0.000001513 -0.000000882 3 9 0.000002338 0.000003045 0.000001456 4 8 0.000000699 0.000000806 0.000000435 5 7 -0.000002099 0.000000732 0.000001068 6 7 -0.000002447 0.000001586 0.000001536 7 7 -0.000002890 0.000002425 0.000002276 8 7 0.000000450 -0.000000985 -0.000000657 9 7 0.000000030 0.000001641 0.000001174 10 6 -0.000002780 0.000002253 0.000002276 11 6 -0.000002551 0.000001165 0.000001388 12 6 -0.000001402 -0.000000249 0.000000119 13 6 0.000000100 -0.000000100 -0.000000095 14 6 0.000000854 -0.000001219 -0.000001140 15 6 0.000002424 -0.000001110 -0.000001347 16 6 0.000000451 -0.000001808 -0.000001168 17 6 -0.000000311 -0.000002813 -0.000001762 18 6 -0.000000016 -0.000001618 -0.000001100 19 6 -0.000000174 0.000001247 0.000000634 20 6 -0.000000073 -0.000000860 -0.000000652 21 6 -0.000000816 -0.000001393 -0.000000733 22 6 -0.000000832 -0.000000721 -0.000000262 23 6 0.000000045 0.000000397 0.000000328 24 6 0.000000745 0.000000947 0.000000497 25 6 0.000000695 0.000000323 0.000000022 26 6 0.000000611 0.000000300 0.000000055 27 6 0.000001256 0.000001502 0.000000731 28 6 0.000001632 0.000001924 0.000000842 29 6 0.000001281 0.000001186 0.000000483 30 6 0.000000545 0.000000032 -0.000000095 31 6 0.000000268 -0.000000401 -0.000000335 32 1 -0.000003127 0.000003154 0.000002872 33 1 -0.000002322 0.000000893 0.000001139 34 1 0.000000585 0.000000506 0.000000126 35 1 0.000000411 -0.000001994 -0.000001423 36 1 -0.000000831 -0.000003466 -0.000002128 37 1 -0.000001472 -0.000002289 -0.000001132 38 1 -0.000001448 -0.000001102 -0.000000380 39 1 0.000001357 0.000001865 0.000000891 40 1 0.000001360 0.000000653 0.000000133 41 1 0.000001591 0.000002096 0.000001005 42 1 0.000001566 0.000001550 0.000000637 43 1 0.000000271 -0.000000574 -0.000000443 44 1 -0.000001895 -0.000001038 -0.000000188 45 1 -0.000001802 -0.000000718 -0.000000063 46 1 0.000002891 -0.000000341 -0.000000919 47 1 0.000002901 -0.000001898 -0.000001960 48 1 0.000002787 -0.000000819 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000034 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= 4.23D-11 DEPred=-8.31D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.28787569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 -0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 -0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 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0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.220074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023377 10.794025 2.825016 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085629 11.151010 5.101073 6 7 0 2.099157 10.864260 5.943965 7 7 0 2.720111 12.465426 4.470023 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815260 4.274200 11.918043 10 6 0 3.051925 11.679433 5.526761 11 6 0 1.474360 12.097749 4.227887 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368460 15 6 0 -1.373737 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036881 7.762693 19 6 0 3.017582 4.745696 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051706 22 6 0 0.858094 5.860017 10.892431 23 6 0 2.036349 5.324093 10.351616 24 6 0 2.254311 5.359003 8.967168 25 6 0 1.297614 5.920759 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019779 11.711743 6.008381 33 1 0 0.825635 12.483187 3.454277 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951523 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985689 6.857058 10.482779 38 1 0 0.698368 5.840190 11.965564 39 1 0 3.167649 4.944076 8.553197 40 1 0 1.457878 5.943476 7.062755 41 1 0 1.969171 8.714698 2.472976 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551545 0.427775 44 1 0 -0.972225 11.058493 4.867397 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493027 6.482796 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409094 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494341 2.822012 0.000000 6 N 5.903545 5.169919 6.066646 3.049076 1.349048 7 N 7.600612 5.291531 5.338549 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620656 13.038710 8.928113 10.060441 10 C 7.186170 5.817392 5.932491 3.982868 2.080086 11 C 6.561673 3.987719 5.025050 3.737045 1.345318 12 C 4.052624 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945673 5.866504 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505860 12.148089 7.894878 9.063121 20 C 3.980492 7.581794 9.431818 4.690864 5.974307 21 C 4.701271 8.664649 10.770027 6.003689 6.946044 22 C 6.075833 9.885874 11.548669 6.882478 7.847688 23 C 6.760518 10.151416 11.123769 6.684769 7.900951 24 C 6.290486 9.250087 9.833359 5.536752 7.061150 25 C 4.973158 7.935800 8.917143 4.407170 6.050376 26 C 5.253349 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576941 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922778 2.347202 3.613452 4.795263 4.638895 31 C 5.590265 1.356292 4.072519 3.683150 3.632078 32 H 7.976566 6.891716 6.553119 4.702678 3.121997 33 H 6.739749 3.371365 4.819676 4.225090 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216572 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209383 10.602737 6.007183 6.785042 37 H 4.427605 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.747000 12.588997 7.901563 8.687693 39 H 7.115989 9.694365 9.672128 5.731787 7.401215 40 H 4.910689 7.321571 7.925043 3.572334 5.577201 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115159 2.312182 6.119311 3.364116 2.073144 45 H 3.468119 3.841207 6.736670 2.722466 2.044615 46 H 4.222896 4.648064 5.540259 2.598877 5.137939 47 H 3.519452 4.381916 6.627880 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373323 0.000000 9 N 9.058892 11.125132 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811659 0.000000 11 C 2.203812 1.321254 5.611514 11.217229 2.085850 12 C 2.428252 3.594440 3.341837 9.957999 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329807 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975130 7.989154 2.304894 7.760506 7.295620 18 C 5.184262 7.302428 1.376093 6.856753 6.486258 19 C 8.127963 10.255583 6.472094 1.163149 8.968476 20 C 5.548383 7.778874 2.454813 5.389979 6.765625 21 C 6.433615 8.692756 3.724315 4.831485 7.614250 22 C 7.146328 9.399248 4.867689 3.508779 8.213947 23 C 7.079886 9.276816 5.075494 2.592391 8.043691 24 C 6.282649 8.422739 4.238721 3.510132 7.240195 25 C 5.466504 7.634821 2.858026 4.833092 6.560827 26 C 3.970479 4.236543 4.396730 11.259697 4.553495 27 C 4.302738 4.256871 5.161151 11.412798 4.605522 28 C 5.370640 4.787570 6.516201 12.722895 5.422549 29 C 6.071528 5.271228 7.188680 13.818818 6.119111 30 C 5.841235 5.250459 6.664542 13.701315 6.079299 31 C 4.860596 4.753976 5.332191 12.487254 5.347593 32 H 2.100277 2.150284 6.310789 9.501736 1.081547 33 H 3.231305 2.149673 6.098004 12.163909 3.146042 34 H 3.220333 4.959847 1.883494 8.088091 4.327513 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837849 8.880969 3.348658 7.721341 8.147731 37 H 6.795202 9.018868 4.065621 5.637397 8.007480 38 H 7.966377 10.206094 5.828414 3.488495 9.005231 39 H 6.557313 8.569907 4.881160 3.491465 7.384967 40 H 5.086949 7.131012 2.510436 5.649563 6.148290 41 H 4.084763 4.315098 4.907273 10.598838 4.391767 42 H 7.009728 5.978381 8.265160 14.817332 6.928568 43 H 6.645926 5.945735 7.426262 14.618494 6.865294 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840565 2.961150 9.583722 6.565428 47 H 6.613383 7.834643 3.474053 10.542409 7.680086 48 H 6.031490 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259312 8.881904 8.854028 8.890794 9.230501 20 C 7.305625 5.296643 5.227193 4.916818 5.465514 21 C 8.280683 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396782 7.524677 7.324618 7.873632 23 C 9.148678 7.595589 7.557667 7.515907 7.905021 24 C 8.275252 6.769642 6.534994 6.570471 6.833007 25 C 7.311251 5.579256 5.285947 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557401 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140766 30 C 4.214218 4.366170 3.844328 4.425914 4.669254 31 C 3.565261 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591205 7.548027 33 H 1.080685 2.849640 3.519119 4.804052 5.818807 34 H 4.338184 2.656878 1.921419 2.480037 3.058312 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465609 6.754539 6.299396 7.053925 38 H 9.981526 8.251845 8.484843 8.258923 8.859732 39 H 8.529394 7.239250 6.882675 7.046282 7.166819 40 H 6.775826 5.112836 4.579427 4.582289 4.737598 41 H 3.843122 3.799799 2.721869 3.875350 3.838897 42 H 5.323022 6.092462 5.430839 6.189788 6.112516 43 H 4.883192 5.049012 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451353 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942657 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742781 7.899963 7.000934 8.754355 7.067398 33 H 5.678765 7.567943 7.152582 11.175943 7.999192 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941766 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545659 9.826044 44 H 3.364406 5.084672 4.956135 9.801101 6.064948 45 H 2.554750 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422268 9.434096 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953858 7.854228 6.653592 27 C 8.631967 9.526700 9.276598 8.065693 6.996286 28 C 10.018282 10.911248 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451178 9.325318 30 C 10.267717 11.364900 11.380585 10.295877 9.077240 31 C 8.911588 10.035207 10.113273 9.079628 7.826271 32 H 7.823549 8.251842 7.974945 7.226935 6.743107 33 H 9.005254 9.959597 10.014577 9.120695 8.074670 34 H 5.036436 5.925836 5.772512 4.664968 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577511 7.315499 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366059 43 H 11.001880 12.151925 12.250624 11.211190 9.959052 44 H 7.010635 8.165492 8.485960 7.726761 6.498286 45 H 5.331491 6.429967 6.739192 6.040899 4.859245 46 H 6.417607 7.396498 7.258847 6.092117 4.864801 47 H 6.812391 7.961402 8.093383 7.110752 5.799129 48 H 7.819728 8.912243 8.891409 7.766871 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430774 6.214705 7.003711 7.075297 33 H 3.018905 3.481518 3.849922 3.845893 3.420914 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588566 10.018196 9.197050 37 H 8.273255 9.076826 10.449935 11.100019 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080995 8.106297 9.389797 10.528995 10.516386 40 H 5.844087 6.074358 7.418303 8.428354 8.269198 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023862 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384315 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954913 4.911319 0.000000 35 H 2.820579 7.100366 4.726621 3.485011 0.000000 36 H 7.826835 8.702811 8.494186 5.181380 5.218363 37 H 9.080466 8.285102 9.183358 5.565414 6.814443 38 H 10.967221 8.999719 10.797575 6.948136 8.936906 39 H 9.378624 7.280352 9.397990 4.963879 8.061433 40 H 7.076265 6.399058 7.495910 2.707372 5.603930 41 H 3.371094 5.068172 4.058588 3.174318 4.530463 42 H 3.392060 7.764020 4.608196 6.933762 6.070017 43 H 2.137565 7.881425 3.954693 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549809 3.052568 46 H 4.261731 7.299517 6.146604 2.623856 3.063630 47 H 4.435728 8.523277 6.748379 3.873244 2.518946 48 H 3.082649 7.767278 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737217 9.999349 7.254173 5.385830 42 H 11.086352 12.184561 13.838432 11.504237 9.449559 43 H 9.710698 11.110907 13.067720 11.483655 9.191331 44 H 5.971071 7.013184 8.966914 8.252864 6.073581 45 H 4.767250 5.424367 7.242436 6.626225 4.571459 46 H 5.816237 6.863620 8.427882 6.311734 3.970339 47 H 5.433841 7.013329 8.901906 7.516227 5.117631 48 H 6.732683 8.112856 9.909472 8.021023 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458492 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917783 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372119146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828209514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 849. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000003249 -0.000002104 2 9 -0.000000458 -0.000001528 -0.000000907 3 9 0.000002308 0.000003058 0.000001453 4 8 0.000000668 0.000000882 0.000000344 5 7 -0.000002161 0.000000777 0.000000944 6 7 -0.000002249 0.000001314 0.000001574 7 7 -0.000002958 0.000002222 0.000002246 8 7 0.000000429 -0.000000982 -0.000000878 9 7 -0.000000047 0.000001718 0.000001103 10 6 -0.000002899 0.000002557 0.000002263 11 6 -0.000002308 0.000001397 0.000001479 12 6 -0.000001567 -0.000000475 0.000000129 13 6 0.000000237 -0.000000100 -0.000000117 14 6 0.000000793 -0.000001368 -0.000000963 15 6 0.000002477 -0.000001046 -0.000001279 16 6 0.000000294 -0.000001616 -0.000001300 17 6 -0.000000573 -0.000002807 -0.000001753 18 6 -0.000000065 -0.000001548 -0.000000960 19 6 -0.000000077 0.000001134 0.000000713 20 6 -0.000000014 -0.000000920 -0.000000506 21 6 -0.000000833 -0.000001360 -0.000000634 22 6 -0.000000705 -0.000000758 -0.000000316 23 6 -0.000000065 0.000000475 0.000000331 24 6 0.000000741 0.000000929 0.000000526 25 6 0.000000818 0.000000207 -0.000000005 26 6 0.000000569 0.000000372 0.000000106 27 6 0.000001356 0.000001513 0.000000626 28 6 0.000001635 0.000001912 0.000000896 29 6 0.000001291 0.000001207 0.000000478 30 6 0.000000602 0.000000020 -0.000000151 31 6 0.000000203 -0.000000349 -0.000000289 32 1 -0.000003177 0.000003143 0.000002837 33 1 -0.000002345 0.000000844 0.000001156 34 1 0.000000556 0.000000474 0.000000246 35 1 0.000000405 -0.000002002 -0.000001421 36 1 -0.000000779 -0.000003510 -0.000002096 37 1 -0.000001482 -0.000002222 -0.000001143 38 1 -0.000001445 -0.000001061 -0.000000382 39 1 0.000001332 0.000001835 0.000000882 40 1 0.000001330 0.000000648 0.000000057 41 1 0.000001579 0.000002097 0.000000999 42 1 0.000001556 0.000001545 0.000000653 43 1 0.000000270 -0.000000579 -0.000000452 44 1 -0.000001905 -0.000001022 -0.000000246 45 1 -0.000001786 -0.000000689 0.000000014 46 1 0.000002860 -0.000000343 -0.000000936 47 1 0.000002899 -0.000001912 -0.000001980 48 1 0.000002789 -0.000000833 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001451 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 0.000000036 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= -3.00D-11 DEPred=-8.22D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.41239580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.305977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701043 2 9 0 -2.023377 10.794020 2.825015 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151011 5.101073 6 7 0 2.099158 10.864262 5.943957 7 7 0 2.720092 12.465444 4.470023 8 7 0 -0.528353 7.361657 6.474598 9 7 0 3.815256 4.274193 11.918042 10 6 0 3.051917 11.679445 5.526754 11 6 0 1.474343 12.097759 4.227892 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387690 8.318524 4.368458 15 6 0 -1.373731 7.096051 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745690 11.214965 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089175 6.422554 10.051708 22 6 0 0.858107 5.860044 10.892433 23 6 0 2.036347 5.324088 10.351615 24 6 0 2.254294 5.358968 8.967164 25 6 0 1.297598 5.920725 8.135304 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329749 2.026561 28 6 0 1.341942 9.809637 0.732623 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019774 11.711757 6.008368 33 1 0 0.825611 12.483199 3.454288 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739451 7.102578 8.976084 37 1 0 -0.985661 6.857113 10.482782 38 1 0 0.698394 5.840242 11.965569 39 1 0 3.167620 4.944015 8.553191 40 1 0 1.457850 5.943420 7.062748 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427777 44 1 0 -0.972230 11.058484 4.867401 45 1 0 -0.283423 10.075670 6.173363 46 1 0 -0.493021 6.482790 3.647102 47 1 0 -2.268683 6.487748 3.597694 48 1 0 -1.344294 7.409089 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410550 3.869595 5.494334 2.822015 0.000000 6 N 5.903545 5.169915 6.066629 3.049075 1.349048 7 N 7.600606 5.291523 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620654 13.038709 8.928112 10.060447 10 C 7.186169 5.817386 5.932476 3.982873 2.080086 11 C 6.561664 3.987712 5.025052 3.737056 1.345318 12 C 4.052616 3.007533 5.792421 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650137 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866499 18 C 2.542094 6.307695 8.759632 4.032414 5.282367 19 C 8.185281 11.505859 12.148088 7.894877 9.063126 20 C 3.980492 7.581793 9.431818 4.690862 5.974308 21 C 4.701271 8.664637 10.770016 6.003677 6.946024 22 C 6.075834 9.885864 11.548659 6.882468 7.847671 23 C 6.760517 10.151415 11.123769 6.684768 7.900955 24 C 6.290484 9.250094 9.833370 5.536762 7.061176 25 C 4.973156 7.935808 8.917155 4.407182 6.050404 26 C 5.253347 2.376715 3.627328 2.356213 2.963607 27 C 6.423283 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922776 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356292 4.072519 3.683151 3.632073 32 H 7.976568 6.891709 6.553099 4.702682 3.121996 33 H 6.739735 3.371356 4.819690 4.225103 2.134065 34 H 4.087419 4.771103 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007181 6.785037 37 H 4.427607 8.672801 11.300074 6.506767 7.189615 38 H 6.778054 10.746984 12.588981 7.901548 8.687665 39 H 7.115987 9.694380 9.672148 5.731805 7.401258 40 H 4.910685 7.321588 7.925067 3.572362 5.577251 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363396 2.559503 4.513596 5.765325 5.376935 44 H 4.115146 2.312183 6.119312 3.364116 2.073144 45 H 3.468113 3.841211 6.736668 2.722464 2.044616 46 H 4.222899 4.648066 5.540267 2.598877 5.137940 47 H 3.519460 4.381915 6.627884 3.930628 5.937805 48 H 4.645589 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058902 11.125150 7.617772 0.000000 10 C 1.321489 1.358154 5.688588 9.811677 0.000000 11 C 2.203812 1.321254 5.611519 11.217240 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936378 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157883 10.329803 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975132 7.989151 2.304894 7.760505 7.295622 18 C 5.184267 7.302431 1.376093 6.856753 6.486265 19 C 8.127973 10.255600 6.472093 1.163149 8.968493 20 C 5.548390 7.778882 2.454813 5.389978 6.765636 21 C 6.433599 8.692738 3.724312 4.831485 7.614235 22 C 7.146315 9.399236 4.867687 3.508779 8.213936 23 C 7.079896 9.276831 5.075493 2.592391 8.043707 24 C 6.282683 8.422781 4.238722 3.510132 7.240238 25 C 5.466540 7.634862 2.858028 4.833092 6.560871 26 C 3.970470 4.236541 4.396730 11.259696 4.553489 27 C 4.302725 4.256869 5.161152 11.412797 4.605513 28 C 5.370624 4.787563 6.516202 12.722894 5.422534 29 C 6.071513 5.271217 7.188681 13.818817 6.119096 30 C 5.841223 5.250448 6.664542 13.701313 6.079286 31 C 4.860588 4.753968 5.332191 12.487252 5.347584 32 H 2.100277 2.150284 6.310801 9.501759 1.081547 33 H 3.231305 2.149673 6.098007 12.163918 3.146041 34 H 3.220337 4.959859 1.883494 8.088089 4.327522 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837851 8.880965 3.348658 7.721338 8.147732 37 H 6.795166 9.018827 4.065615 5.637398 8.007442 38 H 7.966350 10.206065 5.828410 3.488495 9.005204 39 H 6.557365 8.569972 4.881163 3.491464 7.385033 40 H 5.087009 7.131078 2.510442 5.649563 6.148359 41 H 4.084749 4.315103 4.907275 10.598837 4.391760 42 H 7.009713 5.978368 8.265161 14.817331 6.928551 43 H 6.645916 5.945721 7.426262 14.618493 6.865280 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840573 2.961147 9.583716 6.565432 47 H 6.613384 7.834646 3.474052 10.542406 7.680089 48 H 6.031485 6.810635 4.159025 11.274086 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158648 4.731503 4.782188 3.914761 4.692842 18 C 6.609500 4.329692 4.227927 3.662465 4.346791 19 C 10.259322 8.881903 8.854026 8.890792 9.230497 20 C 7.305629 5.296640 5.227191 4.916817 5.465513 21 C 8.280663 6.320704 6.463657 6.130267 6.765420 22 C 9.149041 7.396765 7.524666 7.324615 7.873633 23 C 9.148686 7.595586 7.557666 7.515906 7.905018 24 C 8.275284 6.769656 6.535003 6.570473 6.833001 25 C 7.311283 5.579272 5.285958 5.210503 5.525358 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690362 3.804121 4.784726 4.699762 29 C 4.498673 5.047430 4.346545 5.135826 5.140770 30 C 4.214211 4.366170 3.844328 4.425915 4.669258 31 C 3.565256 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338194 2.656879 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685108 5.841077 4.953383 5.698573 37 H 8.522889 6.465572 6.754518 6.299389 7.053929 38 H 9.981496 8.251818 8.484827 8.258918 8.859734 39 H 8.529446 7.239275 6.882692 7.046286 7.166809 40 H 6.775882 5.112869 4.579450 4.582294 4.737586 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323017 6.092461 5.430840 6.189789 6.112521 43 H 4.883183 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500855 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207844 6.707900 27 C 4.869647 7.216407 6.519828 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976595 8.525818 12.817241 9.498397 30 C 5.864121 8.199842 7.933999 12.646729 9.046242 31 C 4.513043 6.827966 6.574225 11.410093 7.713689 32 H 6.742787 7.899968 7.000944 8.754378 7.067413 33 H 5.678763 7.567933 7.152579 11.175951 7.999193 34 H 2.422469 4.141949 3.118418 7.024998 3.714019 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747245 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765446 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832881 10.571232 43 H 6.508795 8.762130 8.637899 13.545657 9.826043 44 H 3.364400 5.084660 4.956127 9.801098 6.064941 45 H 2.554750 3.868024 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521407 5.053210 47 H 2.703751 4.533907 4.422271 9.434095 5.598108 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002728 8.953857 7.854237 6.653603 27 C 8.631956 9.526690 9.276598 8.065703 6.996297 28 C 10.018272 10.911238 10.636134 9.404706 8.362134 29 C 10.782667 11.776737 11.628585 10.451188 9.325329 30 C 10.267705 11.364890 11.380583 10.295886 9.077250 31 C 8.911577 10.035197 10.113272 9.079637 7.826280 32 H 7.823537 8.251834 7.974967 7.226986 6.743156 33 H 9.005232 9.959580 10.014583 9.120724 8.074698 34 H 5.036425 5.925827 5.772510 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959395 8.577510 7.315510 6.349745 42 H 11.861374 12.843067 12.665590 11.468489 10.366069 43 H 11.001869 12.151915 12.250623 11.211198 9.959061 44 H 7.010612 8.165472 8.485955 7.726771 6.498299 45 H 5.331468 6.429947 6.739188 6.040911 4.859261 46 H 6.417608 7.396498 7.258842 6.092107 4.864791 47 H 6.812400 7.961410 8.093382 7.110743 5.799119 48 H 7.819728 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214687 7.003692 7.075282 33 H 3.018912 3.481531 3.849933 3.845898 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273234 9.076806 10.449915 11.099999 10.460125 38 H 9.978295 10.545605 11.931023 12.767669 12.311512 39 H 8.081012 8.106316 9.389816 10.529013 10.516403 40 H 5.844109 6.074382 7.418326 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665500 3.207393 3.968319 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726617 3.485012 0.000000 36 H 7.826833 8.702816 8.494174 5.181378 5.218364 37 H 9.080445 8.285066 9.183315 5.565396 6.814436 38 H 10.967205 8.999694 10.797545 6.948122 8.936901 39 H 9.378640 7.280427 9.398037 4.963895 8.061438 40 H 7.076285 6.399132 7.495961 2.707400 5.603936 41 H 3.371094 5.068161 4.058604 3.174318 4.530464 42 H 3.392060 7.763998 4.608200 6.933762 6.070017 43 H 2.137565 7.881409 3.954687 6.553471 4.571054 44 H 2.792005 5.162236 2.694240 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299520 6.146614 2.623853 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082652 7.767273 5.619042 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999334 7.254193 5.385856 42 H 11.086351 12.184540 13.838415 11.504255 9.449580 43 H 9.710696 11.110886 13.067704 11.483671 9.191350 44 H 5.971059 7.013145 8.966885 8.252886 6.073609 45 H 4.767242 5.424328 7.242407 6.626248 4.571492 46 H 5.816239 6.863623 8.427884 6.311721 3.970322 47 H 5.433849 7.013345 8.901917 7.516212 5.117610 48 H 6.732687 8.112857 9.909472 8.021014 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928898 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372744096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828834344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3515 3385. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1609 1392. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000378 -0.000003199 -0.000002045 2 9 -0.000000469 -0.000001515 -0.000000880 3 9 0.000002341 0.000003044 0.000001453 4 8 0.000000696 0.000000801 0.000000445 5 7 -0.000002090 0.000000710 0.000001070 6 7 -0.000002470 0.000001614 0.000001522 7 7 -0.000002867 0.000002432 0.000002266 8 7 0.000000451 -0.000000979 -0.000000670 9 7 0.000000020 0.000001647 0.000001165 10 6 -0.000002771 0.000002237 0.000002286 11 6 -0.000002581 0.000001161 0.000001410 12 6 -0.000001391 -0.000000242 0.000000113 13 6 0.000000095 -0.000000097 -0.000000100 14 6 0.000000851 -0.000001212 -0.000001142 15 6 0.000002422 -0.000001112 -0.000001346 16 6 0.000000451 -0.000001815 -0.000001157 17 6 -0.000000319 -0.000002808 -0.000001766 18 6 -0.000000017 -0.000001619 -0.000001104 19 6 -0.000000088 0.000001196 0.000000709 20 6 -0.000000078 -0.000000857 -0.000000657 21 6 -0.000000838 -0.000001385 -0.000000723 22 6 -0.000000891 -0.000000692 -0.000000243 23 6 0.000000046 0.000000396 0.000000330 24 6 0.000000747 0.000000952 0.000000429 25 6 0.000000699 0.000000325 -0.000000005 26 6 0.000000604 0.000000301 0.000000050 27 6 0.000001246 0.000001504 0.000000739 28 6 0.000001637 0.000001922 0.000000845 29 6 0.000001278 0.000001188 0.000000479 30 6 0.000000542 0.000000032 -0.000000091 31 6 0.000000274 -0.000000409 -0.000000327 32 1 -0.000003121 0.000003156 0.000002873 33 1 -0.000002322 0.000000897 0.000001135 34 1 0.000000595 0.000000506 0.000000123 35 1 0.000000411 -0.000001994 -0.000001423 36 1 -0.000000829 -0.000003465 -0.000002127 37 1 -0.000001468 -0.000002290 -0.000001136 38 1 -0.000001449 -0.000001103 -0.000000368 39 1 0.000001368 0.000001860 0.000000887 40 1 0.000001357 0.000000655 0.000000139 41 1 0.000001591 0.000002096 0.000001004 42 1 0.000001567 0.000001551 0.000000634 43 1 0.000000271 -0.000000573 -0.000000443 44 1 -0.000001896 -0.000001040 -0.000000189 45 1 -0.000001802 -0.000000717 -0.000000071 46 1 0.000002890 -0.000000341 -0.000000920 47 1 0.000002902 -0.000001899 -0.000001961 48 1 0.000002787 -0.000000820 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001452 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 0.000000034 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= 2.73D-12 DEPred=-8.31D-12 R=-3.28D-01 Trust test=-3.28D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.37271794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 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0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000019 0.000004 NO Predicted change in Energy=-8.564799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085629 11.151009 5.101074 6 7 0 2.099157 10.864260 5.943966 7 7 0 2.720111 12.465426 4.470023 8 7 0 -0.528353 7.361663 6.474601 9 7 0 3.815260 4.274200 11.918043 10 6 0 3.051925 11.679432 5.526762 11 6 0 1.474361 12.097748 4.227887 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368460 15 6 0 -1.373737 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036882 7.762693 19 6 0 3.017582 4.745697 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051706 22 6 0 0.858094 5.860016 10.892431 23 6 0 2.036349 5.324093 10.351616 24 6 0 2.254311 5.359004 8.967168 25 6 0 1.297614 5.920759 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019779 11.711742 6.008382 33 1 0 0.825636 12.483186 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951523 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985689 6.857057 10.482778 38 1 0 0.698368 5.840189 11.965564 39 1 0 3.167650 4.944077 8.553197 40 1 0 1.457878 5.943477 7.062755 41 1 0 1.969171 8.714698 2.472976 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543318 11.551545 0.427775 44 1 0 -0.972225 11.058493 4.867397 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493027 6.482796 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869599 5.494341 2.822011 0.000000 6 N 5.903545 5.169919 6.066647 3.049076 1.349048 7 N 7.600612 5.291531 5.338549 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620655 13.038710 8.928113 10.060440 10 C 7.186170 5.817393 5.932492 3.982868 2.080086 11 C 6.561673 3.987719 5.025050 3.737045 1.345318 12 C 4.052624 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900302 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945673 5.866504 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505860 12.148088 7.894878 9.063120 20 C 3.980492 7.581794 9.431818 4.690863 5.974306 21 C 4.701271 8.664649 10.770027 6.003689 6.946044 22 C 6.075833 9.885874 11.548669 6.882478 7.847687 23 C 6.760518 10.151416 11.123769 6.684769 7.900950 24 C 6.290486 9.250086 9.833359 5.536752 7.061149 25 C 4.973159 7.935799 8.917143 4.407170 6.050375 26 C 5.253349 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922778 2.347202 3.613452 4.795263 4.638895 31 C 5.590265 1.356292 4.072519 3.683150 3.632079 32 H 7.976566 6.891716 6.553120 4.702678 3.121997 33 H 6.739749 3.371365 4.819675 4.225090 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209383 10.602737 6.007183 6.785042 37 H 4.427606 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.747000 12.588996 7.901563 8.687693 39 H 7.115989 9.694365 9.672128 5.731786 7.401214 40 H 4.910689 7.321570 7.925042 3.572333 5.577200 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115159 2.312181 6.119311 3.364116 2.073144 45 H 3.468118 3.841207 6.736670 2.722466 2.044615 46 H 4.222896 4.648064 5.540259 2.598877 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373323 0.000000 9 N 9.058891 11.125130 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811657 0.000000 11 C 2.203812 1.321254 5.611514 11.217228 2.085850 12 C 2.428252 3.594440 3.341837 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829588 3.157886 10.329807 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975129 7.989153 2.304894 7.760506 7.295620 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127962 10.255581 6.472094 1.163149 8.968474 20 C 5.548382 7.778873 2.454813 5.389979 6.765624 21 C 6.433615 8.692756 3.724315 4.831485 7.614250 22 C 7.146328 9.399248 4.867689 3.508779 8.213946 23 C 7.079885 9.276815 5.075494 2.592391 8.043690 24 C 6.282648 8.422737 4.238721 3.510132 7.240193 25 C 5.466503 7.634820 2.858026 4.833092 6.560826 26 C 3.970479 4.236543 4.396730 11.259697 4.553496 27 C 4.302739 4.256871 5.161151 11.412798 4.605523 28 C 5.370640 4.787570 6.516201 12.722895 5.422549 29 C 6.071528 5.271229 7.188680 13.818818 6.119112 30 C 5.841235 5.250460 6.664542 13.701314 6.079300 31 C 4.860596 4.753977 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310788 9.501734 1.081547 33 H 3.231305 2.149673 6.098003 12.163908 3.146042 34 H 3.220333 4.959847 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837848 8.880969 3.348658 7.721341 8.147731 37 H 6.795202 9.018868 4.065621 5.637397 8.007480 38 H 7.966376 10.206093 5.828414 3.488495 9.005230 39 H 6.557311 8.569905 4.881160 3.491465 7.384965 40 H 5.086948 7.131010 2.510436 5.649563 6.148288 41 H 4.084763 4.315098 4.907273 10.598838 4.391767 42 H 7.009729 5.978382 8.265160 14.817331 6.928569 43 H 6.645926 5.945736 7.426262 14.618494 6.865294 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840565 2.961150 9.583722 6.565428 47 H 6.613383 7.834643 3.474053 10.542408 7.680086 48 H 6.031490 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259311 8.881904 8.854028 8.890794 9.230501 20 C 7.305625 5.296643 5.227193 4.916818 5.465514 21 C 8.280683 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396783 7.524677 7.324618 7.873632 23 C 9.148677 7.595589 7.557667 7.515907 7.905021 24 C 8.275251 6.769642 6.534994 6.570471 6.833007 25 C 7.311250 5.579255 5.285947 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140766 30 C 4.214218 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338183 2.656878 1.921419 2.480038 3.058312 35 H 4.872049 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465609 6.754539 6.299396 7.053925 38 H 9.981526 8.251845 8.484843 8.258923 8.859732 39 H 8.529393 7.239249 6.882675 7.046282 7.166819 40 H 6.775825 5.112835 4.579427 4.582289 4.737598 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092462 5.430839 6.189788 6.112516 43 H 4.883192 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899962 7.000933 8.754353 7.067397 33 H 5.678765 7.567943 7.152582 11.175942 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611424 2.941767 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364406 5.084672 4.956135 9.801101 6.064948 45 H 2.554750 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422268 9.434096 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953858 7.854228 6.653592 27 C 8.631967 9.526700 9.276598 8.065693 6.996285 28 C 10.018282 10.911248 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451178 9.325318 30 C 10.267717 11.364900 11.380585 10.295877 9.077240 31 C 8.911588 10.035207 10.113273 9.079628 7.826270 32 H 7.823548 8.251841 7.974944 7.226933 6.743106 33 H 9.005254 9.959597 10.014576 9.120694 8.074669 34 H 5.036436 5.925836 5.772512 4.664968 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577511 7.315498 6.349732 42 H 11.861386 12.843078 12.665591 11.468479 10.366058 43 H 11.001880 12.151925 12.250624 11.211190 9.959052 44 H 7.010635 8.165492 8.485960 7.726760 6.498286 45 H 5.331492 6.429967 6.739192 6.040899 4.859245 46 H 6.417607 7.396498 7.258847 6.092117 4.864801 47 H 6.812390 7.961402 8.093383 7.110752 5.799129 48 H 7.819728 8.912243 8.891409 7.766872 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075298 33 H 3.018905 3.481518 3.849922 3.845893 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588566 10.018195 9.197050 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080994 8.106296 9.389797 10.528995 10.516386 40 H 5.844086 6.074357 7.418302 8.428354 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954913 4.911318 0.000000 35 H 2.820579 7.100366 4.726621 3.485011 0.000000 36 H 7.826835 8.702810 8.494186 5.181380 5.218363 37 H 9.080466 8.285101 9.183358 5.565414 6.814443 38 H 10.967221 8.999718 10.797575 6.948136 8.936906 39 H 9.378623 7.280349 9.397988 4.963879 8.061433 40 H 7.076265 6.399056 7.495909 2.707371 5.603930 41 H 3.371094 5.068172 4.058587 3.174318 4.530463 42 H 3.392060 7.764021 4.608196 6.933762 6.070016 43 H 2.137565 7.881426 3.954694 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639106 2.571644 45 H 4.094197 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146604 2.623856 3.063630 47 H 4.435728 8.523277 6.748379 3.873244 2.518947 48 H 3.082649 7.767278 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254173 5.385830 42 H 11.086352 12.184561 13.838432 11.504236 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191331 44 H 5.971072 7.013184 8.966914 8.252864 6.073581 45 H 4.767249 5.424368 7.242437 6.626224 4.571459 46 H 5.816237 6.863620 8.427882 6.311734 3.970339 47 H 5.433841 7.013329 8.901905 7.516227 5.117631 48 H 6.732683 8.112856 9.909472 8.021023 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372353760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828444131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1279 689. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2837 2430. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000003237 -0.000002097 2 9 -0.000000465 -0.000001526 -0.000000910 3 9 0.000002309 0.000003058 0.000001452 4 8 0.000000662 0.000000885 0.000000339 5 7 -0.000002139 0.000000775 0.000000976 6 7 -0.000002270 0.000001306 0.000001534 7 7 -0.000002933 0.000002246 0.000002245 8 7 0.000000410 -0.000001007 -0.000000794 9 7 -0.000000096 0.000001748 0.000001059 10 6 -0.000002910 0.000002551 0.000002281 11 6 -0.000002336 0.000001363 0.000001476 12 6 -0.000001555 -0.000000460 0.000000140 13 6 0.000000252 -0.000000097 -0.000000117 14 6 0.000000797 -0.000001370 -0.000000986 15 6 0.000002480 -0.000001044 -0.000001281 16 6 0.000000338 -0.000001630 -0.000001284 17 6 -0.000000525 -0.000002826 -0.000001741 18 6 -0.000000026 -0.000001541 -0.000001009 19 6 0.000000234 0.000000950 0.000000988 20 6 -0.000000027 -0.000000919 -0.000000497 21 6 -0.000000851 -0.000001335 -0.000000749 22 6 -0.000000903 -0.000000665 -0.000000249 23 6 -0.000000168 0.000000534 0.000000239 24 6 0.000000754 0.000000947 0.000000296 25 6 0.000000717 0.000000254 -0.000000003 26 6 0.000000574 0.000000371 0.000000109 27 6 0.000001355 0.000001514 0.000000626 28 6 0.000001633 0.000001911 0.000000899 29 6 0.000001291 0.000001207 0.000000478 30 6 0.000000601 0.000000021 -0.000000153 31 6 0.000000208 -0.000000350 -0.000000292 32 1 -0.000003176 0.000003145 0.000002836 33 1 -0.000002347 0.000000848 0.000001149 34 1 0.000000545 0.000000478 0.000000243 35 1 0.000000399 -0.000001998 -0.000001422 36 1 -0.000000780 -0.000003508 -0.000002105 37 1 -0.000001461 -0.000002233 -0.000001135 38 1 -0.000001422 -0.000001076 -0.000000332 39 1 0.000001380 0.000001808 0.000000895 40 1 0.000001342 0.000000639 0.000000083 41 1 0.000001579 0.000002097 0.000000999 42 1 0.000001556 0.000001545 0.000000653 43 1 0.000000269 -0.000000579 -0.000000453 44 1 -0.000001904 -0.000001023 -0.000000246 45 1 -0.000001789 -0.000000689 0.000000014 46 1 0.000002861 -0.000000342 -0.000000934 47 1 0.000002895 -0.000001914 -0.000001978 48 1 0.000002789 -0.000000832 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001451 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 0.000000039 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= -8.19D-12 DEPred=-8.56D-12 R= 9.56D-01 Trust test= 9.56D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.74707301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 -0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10906 D5 1.26789 -0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00000 0.00000 0.00904 D9 3.06006 0.00000 0.00000 0.00000 0.00000 3.06006 D10 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.548693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980041 6.701043 2 9 0 -2.023377 10.794019 2.825015 3 9 0 2.453639 9.489762 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085623 11.151011 5.101073 6 7 0 2.099158 10.864262 5.943956 7 7 0 2.720092 12.465444 4.470024 8 7 0 -0.528353 7.361656 6.474598 9 7 0 3.815256 4.274193 11.918043 10 6 0 3.051917 11.679445 5.526754 11 6 0 1.474342 12.097760 4.227892 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387690 8.318523 4.368458 15 6 0 -1.373730 7.096051 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201459 7.295592 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017579 4.745690 11.214965 20 6 0 0.113074 6.454863 8.663754 21 6 0 -0.089175 6.422556 10.051708 22 6 0 0.858108 5.860046 10.892433 23 6 0 2.036347 5.324088 10.351615 24 6 0 2.254293 5.358966 8.967163 25 6 0 1.297597 5.920723 8.135304 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930800 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019774 11.711758 6.008369 33 1 0 0.825610 12.483199 3.454288 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951515 4.121461 36 1 0 -2.739451 7.102578 8.976084 37 1 0 -0.985660 6.857116 10.482782 38 1 0 0.698395 5.840245 11.965569 39 1 0 3.167618 4.944012 8.553190 40 1 0 1.457848 5.943416 7.062748 41 1 0 1.969177 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427777 44 1 0 -0.972230 11.058484 4.867401 45 1 0 -0.283424 10.075670 6.173363 46 1 0 -0.493021 6.482790 3.647102 47 1 0 -2.268682 6.487748 3.597694 48 1 0 -1.344294 7.409088 2.396672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410549 3.869595 5.494334 2.822015 0.000000 6 N 5.903545 5.169915 6.066628 3.049074 1.349048 7 N 7.600606 5.291523 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620655 13.038710 8.928112 10.060447 10 C 7.186168 5.817386 5.932475 3.982873 2.080086 11 C 6.561664 3.987712 5.025052 3.737056 1.345318 12 C 4.052616 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650138 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866499 18 C 2.542094 6.307695 8.759632 4.032414 5.282367 19 C 8.185281 11.505859 12.148089 7.894877 9.063127 20 C 3.980492 7.581793 9.431818 4.690862 5.974308 21 C 4.701271 8.664636 10.770016 6.003676 6.946022 22 C 6.075834 9.885863 11.548659 6.882468 7.847670 23 C 6.760517 10.151415 11.123769 6.684768 7.900956 24 C 6.290484 9.250095 9.833371 5.536763 7.061178 25 C 4.973156 7.935809 8.917156 4.407183 6.050405 26 C 5.253347 2.376715 3.627328 2.356213 2.963607 27 C 6.423283 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922776 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356292 4.072519 3.683151 3.632073 32 H 7.976567 6.891709 6.553098 4.702682 3.121996 33 H 6.739735 3.371356 4.819690 4.225103 2.134065 34 H 4.087419 4.771103 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007181 6.785036 37 H 4.427607 8.672800 11.300073 6.506766 7.189613 38 H 6.778054 10.746984 12.588980 7.901547 8.687663 39 H 7.115987 9.694381 9.672150 5.731806 7.401260 40 H 4.910685 7.321589 7.925068 3.572364 5.577254 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884601 4.509107 2.598153 5.988993 6.016774 43 H 7.363396 2.559503 4.513596 5.765325 5.376935 44 H 4.115145 2.312183 6.119312 3.364116 2.073144 45 H 3.468113 3.841211 6.736668 2.722464 2.044616 46 H 4.222899 4.648066 5.540268 2.598876 5.137940 47 H 3.519461 4.381915 6.627885 3.930627 5.937805 48 H 4.645589 3.478849 4.927518 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373332 0.000000 9 N 9.058902 11.125150 7.617773 0.000000 10 C 1.321489 1.358154 5.688588 9.811678 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157883 10.329803 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975132 7.989151 2.304894 7.760505 7.295622 18 C 5.184266 7.302431 1.376093 6.856753 6.486265 19 C 8.127973 10.255600 6.472093 1.163149 8.968494 20 C 5.548390 7.778882 2.454813 5.389979 6.765636 21 C 6.433597 8.692737 3.724312 4.831485 7.614233 22 C 7.146314 9.399235 4.867687 3.508779 8.213934 23 C 7.079896 9.276831 5.075493 2.592392 8.043708 24 C 6.282685 8.422783 4.238722 3.510132 7.240240 25 C 5.466542 7.634864 2.858028 4.833092 6.560873 26 C 3.970470 4.236541 4.396730 11.259696 4.553489 27 C 4.302725 4.256869 5.161152 11.412797 4.605512 28 C 5.370624 4.787563 6.516202 12.722894 5.422534 29 C 6.071513 5.271217 7.188681 13.818817 6.119096 30 C 5.841223 5.250448 6.664542 13.701314 6.079286 31 C 4.860588 4.753968 5.332191 12.487253 5.347584 32 H 2.100277 2.150284 6.310801 9.501760 1.081547 33 H 3.231305 2.149673 6.098007 12.163918 3.146041 34 H 3.220336 4.959860 1.883494 8.088090 4.327522 35 H 5.083680 6.091978 3.317925 10.926096 6.120787 36 H 6.837850 8.880964 3.348658 7.721338 8.147732 37 H 6.795163 9.018824 4.065615 5.637399 8.007439 38 H 7.966348 10.206063 5.828410 3.488496 9.005202 39 H 6.557367 8.569975 4.881163 3.491464 7.385036 40 H 5.087012 7.131082 2.510442 5.649563 6.148362 41 H 4.084749 4.315103 4.907275 10.598838 4.391759 42 H 7.009712 5.978368 8.265161 14.817331 6.928551 43 H 6.645916 5.945721 7.426262 14.618493 6.865280 44 H 3.260386 3.971233 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840573 2.961146 9.583716 6.565432 47 H 6.613384 7.834646 3.474052 10.542407 7.680089 48 H 6.031485 6.810635 4.159025 11.274086 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158648 4.731502 4.782187 3.914761 4.692842 18 C 6.609500 4.329692 4.227927 3.662465 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230498 20 C 7.305629 5.296639 5.227191 4.916817 5.465513 21 C 8.280661 6.320703 6.463657 6.130266 6.765420 22 C 9.149040 7.396764 7.524666 7.324614 7.873633 23 C 9.148686 7.595587 7.557666 7.515906 7.905018 24 C 8.275286 6.769657 6.535003 6.570473 6.833000 25 C 7.311285 5.579273 5.285959 5.210503 5.525358 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690362 3.804121 4.784726 4.699762 29 C 4.498673 5.047430 4.346545 5.135826 5.140770 30 C 4.214211 4.366170 3.844328 4.425915 4.669258 31 C 3.565256 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338195 2.656879 1.921419 2.480037 3.058309 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685108 5.841076 4.953383 5.698573 37 H 8.522886 6.465570 6.754516 6.299388 7.053929 38 H 9.981494 8.251817 8.484826 8.258917 8.859735 39 H 8.529449 7.239277 6.882693 7.046286 7.166809 40 H 6.775885 5.112871 4.579452 4.582294 4.737585 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323017 6.092461 5.430840 6.189790 6.112521 43 H 4.883183 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531708 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707900 27 C 4.869648 7.216407 6.519828 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742787 7.899967 7.000944 8.754378 7.067413 33 H 5.678763 7.567932 7.152579 11.175951 7.999193 34 H 2.422469 4.141949 3.118418 7.024999 3.714019 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863005 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605932 13.832882 10.571232 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364400 5.084660 4.956126 9.801098 6.064941 45 H 2.554750 3.868024 3.482109 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521407 5.053210 47 H 2.703751 4.533908 4.422271 9.434095 5.598108 48 H 3.435150 5.727514 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970245 9.002728 8.953857 7.854238 6.653604 27 C 8.631955 9.526690 9.276598 8.065704 6.996298 28 C 10.018271 10.911238 10.636135 9.404707 8.362135 29 C 10.782667 11.776736 11.628586 10.451188 9.325330 30 C 10.267704 11.364889 11.380584 10.295887 9.077251 31 C 8.911576 10.035196 10.113272 9.079637 7.826281 32 H 7.823535 8.251833 7.974967 7.226988 6.743158 33 H 9.005230 9.959579 10.014583 9.120725 8.074699 34 H 5.036424 5.925826 5.772511 4.664977 3.476294 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289398 4.289691 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180946 8.959394 8.577511 7.315510 6.349745 42 H 11.861374 12.843067 12.665590 11.468490 10.366070 43 H 11.001868 12.151914 12.250623 11.211199 9.959062 44 H 7.010610 8.165471 8.485956 7.726772 6.498299 45 H 5.331466 6.429946 6.739188 6.040912 4.859262 46 H 6.417608 7.396498 7.258842 6.092107 4.864791 47 H 6.812400 7.961410 8.093382 7.110742 5.799118 48 H 7.819728 8.912242 8.891405 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214687 7.003692 7.075281 33 H 3.018912 3.481531 3.849933 3.845898 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588565 10.018195 9.197049 37 H 8.273233 9.076805 10.449914 11.099998 10.460123 38 H 9.978295 10.545604 11.931023 12.767668 12.311512 39 H 8.081013 8.106317 9.389818 10.529015 10.516404 40 H 5.844110 6.074383 7.418327 8.428377 8.269219 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005111 5.436765 48 H 2.665500 3.207393 3.968320 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954922 4.911329 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826833 8.702815 8.494173 5.181378 5.218364 37 H 9.080443 8.285063 9.183312 5.565395 6.814435 38 H 10.967204 8.999692 10.797543 6.948122 8.936901 39 H 9.378641 7.280430 9.398040 4.963896 8.061438 40 H 7.076286 6.399136 7.495963 2.707401 5.603936 41 H 3.371094 5.068161 4.058604 3.174318 4.530464 42 H 3.392060 7.763998 4.608200 6.933762 6.070017 43 H 2.137565 7.881409 3.954687 6.553471 4.571054 44 H 2.792005 5.162236 2.694240 3.639105 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299520 6.146615 2.623853 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082653 7.767273 5.619042 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737198 9.999333 7.254195 5.385858 42 H 11.086351 12.184539 13.838414 11.504256 9.449581 43 H 9.710696 11.110885 13.067703 11.483672 9.191351 44 H 5.971059 7.013143 8.966884 8.252888 6.073611 45 H 4.767242 5.424326 7.242406 6.626250 4.571494 46 H 5.816239 6.863623 8.427884 6.311721 3.970321 47 H 5.433850 7.013345 8.901918 7.516211 5.117609 48 H 6.732687 8.112857 9.909472 8.021014 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524546 6.458499 6.095856 4.759805 4.397126 47 H 4.917699 6.928898 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372558412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828648655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1325 704. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3502 3425. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003205 -0.000002049 2 9 -0.000000464 -0.000001516 -0.000000876 3 9 0.000002342 0.000003043 0.000001453 4 8 0.000000701 0.000000799 0.000000452 5 7 -0.000002079 0.000000711 0.000001049 6 7 -0.000002469 0.000001630 0.000001551 7 7 -0.000002888 0.000002423 0.000002259 8 7 0.000000442 -0.000000960 -0.000000719 9 7 0.000000024 0.000001644 0.000001169 10 6 -0.000002757 0.000002224 0.000002281 11 6 -0.000002585 0.000001183 0.000001410 12 6 -0.000001395 -0.000000246 0.000000104 13 6 0.000000078 -0.000000103 -0.000000103 14 6 0.000000847 -0.000001207 -0.000001133 15 6 0.000002420 -0.000001114 -0.000001345 16 6 0.000000442 -0.000001806 -0.000001183 17 6 -0.000000341 -0.000002800 -0.000001759 18 6 -0.000000031 -0.000001624 -0.000001080 19 6 -0.000000197 0.000001262 0.000000614 20 6 -0.000000068 -0.000000863 -0.000000655 21 6 -0.000000809 -0.000001405 -0.000000688 22 6 -0.000000802 -0.000000736 -0.000000269 23 6 0.000000046 0.000000397 0.000000327 24 6 0.000000745 0.000000942 0.000000537 25 6 0.000000732 0.000000309 0.000000020 26 6 0.000000601 0.000000301 0.000000049 27 6 0.000001244 0.000001504 0.000000742 28 6 0.000001637 0.000001923 0.000000842 29 6 0.000001280 0.000001187 0.000000479 30 6 0.000000540 0.000000032 -0.000000088 31 6 0.000000272 -0.000000411 -0.000000327 32 1 -0.000003120 0.000003155 0.000002874 33 1 -0.000002316 0.000000894 0.000001144 34 1 0.000000606 0.000000501 0.000000126 35 1 0.000000414 -0.000001998 -0.000001421 36 1 -0.000000833 -0.000003465 -0.000002124 37 1 -0.000001478 -0.000002286 -0.000001131 38 1 -0.000001449 -0.000001101 -0.000000391 39 1 0.000001349 0.000001870 0.000000892 40 1 0.000001359 0.000000656 0.000000123 41 1 0.000001591 0.000002096 0.000001003 42 1 0.000001567 0.000001551 0.000000634 43 1 0.000000271 -0.000000574 -0.000000443 44 1 -0.000001896 -0.000001040 -0.000000189 45 1 -0.000001802 -0.000000718 -0.000000071 46 1 0.000002890 -0.000000341 -0.000000921 47 1 0.000002904 -0.000001897 -0.000001961 48 1 0.000002787 -0.000000820 -0.000001212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000036 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= -9.09D-13 DEPred=-9.55D-12 R= 9.52D-02 Trust test= 9.52D-02 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.63337095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.466118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023377 10.794025 2.825016 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085629 11.151009 5.101074 6 7 0 2.099156 10.864260 5.943966 7 7 0 2.720111 12.465425 4.470024 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815260 4.274200 11.918043 10 6 0 3.051925 11.679432 5.526762 11 6 0 1.474361 12.097748 4.227887 12 6 0 -0.145479 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368460 15 6 0 -1.373737 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058545 18 6 0 -0.887475 7.036882 7.762693 19 6 0 3.017582 4.745697 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051706 22 6 0 0.858094 5.860017 10.892431 23 6 0 2.036349 5.324093 10.351616 24 6 0 2.254311 5.359004 8.967168 25 6 0 1.297614 5.920759 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930797 0.851130 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019778 11.711742 6.008383 33 1 0 0.825636 12.483186 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951523 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985689 6.857057 10.482778 38 1 0 0.698368 5.840189 11.965564 39 1 0 3.167650 4.944077 8.553197 40 1 0 1.457878 5.943476 7.062755 41 1 0 1.969171 8.714698 2.472975 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543318 11.551545 0.427775 44 1 0 -0.972225 11.058493 4.867397 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493027 6.482796 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409094 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869599 5.494341 2.822011 0.000000 6 N 5.903544 5.169919 6.066647 3.049076 1.349048 7 N 7.600612 5.291532 5.338549 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341735 9 N 9.345731 12.620656 13.038710 8.928113 10.060440 10 C 7.186169 5.817393 5.932492 3.982868 2.080086 11 C 6.561673 3.987720 5.025050 3.737045 1.345318 12 C 4.052624 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297665 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505860 12.148088 7.894878 9.063120 20 C 3.980492 7.581794 9.431818 4.690863 5.974306 21 C 4.701271 8.664649 10.770027 6.003689 6.946044 22 C 6.075833 9.885874 11.548669 6.882478 7.847687 23 C 6.760518 10.151416 11.123769 6.684769 7.900950 24 C 6.290486 9.250086 9.833359 5.536752 7.061149 25 C 4.973159 7.935799 8.917143 4.407170 6.050375 26 C 5.253349 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922778 2.347202 3.613452 4.795263 4.638895 31 C 5.590265 1.356292 4.072519 3.683150 3.632079 32 H 7.976565 6.891716 6.553121 4.702678 3.121997 33 H 6.739749 3.371366 4.819675 4.225090 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209383 10.602737 6.007183 6.785041 37 H 4.427606 8.672822 11.300093 6.506787 7.189654 38 H 6.778053 10.747000 12.588996 7.901563 8.687693 39 H 7.115989 9.694365 9.672128 5.731786 7.401214 40 H 4.910689 7.321570 7.925043 3.572333 5.577200 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115159 2.312181 6.119311 3.364116 2.073144 45 H 3.468118 3.841207 6.736670 2.722466 2.044615 46 H 4.222896 4.648064 5.540259 2.598877 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410620 6.373322 0.000000 9 N 9.058891 11.125130 7.617773 0.000000 10 C 1.321489 1.358154 5.688578 9.811657 0.000000 11 C 2.203812 1.321254 5.611513 11.217228 2.085850 12 C 2.428252 3.594440 3.341837 9.957999 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829588 3.157885 10.329807 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975129 7.989153 2.304894 7.760506 7.295619 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127962 10.255581 6.472094 1.163149 8.968474 20 C 5.548382 7.778873 2.454813 5.389979 6.765624 21 C 6.433614 8.692755 3.724315 4.831485 7.614249 22 C 7.146327 9.399247 4.867689 3.508779 8.213945 23 C 7.079885 9.276814 5.075494 2.592391 8.043690 24 C 6.282648 8.422737 4.238721 3.510132 7.240193 25 C 5.466503 7.634819 2.858026 4.833092 6.560826 26 C 3.970479 4.236543 4.396730 11.259697 4.553496 27 C 4.302739 4.256871 5.161151 11.412798 4.605523 28 C 5.370641 4.787570 6.516201 12.722895 5.422550 29 C 6.071529 5.271229 7.188680 13.818818 6.119113 30 C 5.841235 5.250460 6.664542 13.701314 6.079300 31 C 4.860596 4.753977 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310788 9.501733 1.081547 33 H 3.231305 2.149673 6.098003 12.163908 3.146042 34 H 3.220333 4.959846 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837848 8.880968 3.348658 7.721341 8.147730 37 H 6.795201 9.018867 4.065621 5.637397 8.007479 38 H 7.966375 10.206093 5.828414 3.488495 9.005229 39 H 6.557312 8.569905 4.881160 3.491465 7.384965 40 H 5.086948 7.131010 2.510436 5.649563 6.148288 41 H 4.084764 4.315098 4.907273 10.598838 4.391767 42 H 7.009729 5.978382 8.265160 14.817332 6.928570 43 H 6.645926 5.945736 7.426262 14.618494 6.865295 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840564 2.961150 9.583722 6.565428 47 H 6.613383 7.834643 3.474053 10.542408 7.680086 48 H 6.031490 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259311 8.881904 8.854028 8.890794 9.230501 20 C 7.305625 5.296643 5.227193 4.916818 5.465514 21 C 8.280683 6.320725 6.463670 6.130271 6.765419 22 C 9.149056 7.396783 7.524677 7.324618 7.873632 23 C 9.148677 7.595589 7.557667 7.515907 7.905021 24 C 8.275251 6.769642 6.534994 6.570471 6.833007 25 C 7.311250 5.579256 5.285947 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689081 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140766 30 C 4.214219 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338183 2.656879 1.921419 2.480038 3.058312 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465609 6.754539 6.299396 7.053926 38 H 9.981525 8.251845 8.484843 8.258923 8.859732 39 H 8.529393 7.239250 6.882675 7.046282 7.166819 40 H 6.775825 5.112836 4.579427 4.582289 4.737598 41 H 3.843122 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092462 5.430839 6.189788 6.112516 43 H 4.883193 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899961 7.000933 8.754352 7.067396 33 H 5.678765 7.567943 7.152582 11.175942 7.999192 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824616 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680695 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048180 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364406 5.084672 4.956135 9.801101 6.064948 45 H 2.554750 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171414 8.521413 5.053213 47 H 2.703749 4.533901 4.422268 9.434096 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953858 7.854228 6.653592 27 C 8.631967 9.526700 9.276598 8.065693 6.996285 28 C 10.018282 10.911248 10.636135 9.404696 8.362123 29 C 10.782679 11.776747 11.628586 10.451178 9.325318 30 C 10.267717 11.364900 11.380585 10.295877 9.077240 31 C 8.911588 10.035207 10.113273 9.079628 7.826270 32 H 7.823547 8.251840 7.974943 7.226933 6.743105 33 H 9.005254 9.959597 10.014576 9.120694 8.074669 34 H 5.036436 5.925836 5.772511 4.664968 3.476281 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577511 7.315498 6.349732 42 H 11.861386 12.843077 12.665591 11.468479 10.366058 43 H 11.001880 12.151925 12.250624 11.211190 9.959052 44 H 7.010635 8.165492 8.485960 7.726761 6.498286 45 H 5.331492 6.429967 6.739193 6.040899 4.859245 46 H 6.417607 7.396498 7.258847 6.092117 4.864801 47 H 6.812391 7.961402 8.093383 7.110752 5.799129 48 H 7.819728 8.912243 8.891409 7.766871 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003713 7.075298 33 H 3.018905 3.481518 3.849922 3.845893 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080995 8.106296 9.389797 10.528995 10.516386 40 H 5.844086 6.074357 7.418302 8.428354 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954912 4.911318 0.000000 35 H 2.820579 7.100366 4.726621 3.485011 0.000000 36 H 7.826835 8.702809 8.494186 5.181379 5.218363 37 H 9.080466 8.285100 9.183358 5.565414 6.814443 38 H 10.967221 8.999717 10.797575 6.948136 8.936906 39 H 9.378623 7.280350 9.397989 4.963879 8.061433 40 H 7.076265 6.399056 7.495909 2.707371 5.603930 41 H 3.371094 5.068172 4.058587 3.174318 4.530463 42 H 3.392060 7.764021 4.608196 6.933762 6.070016 43 H 2.137565 7.881426 3.954694 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094197 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146604 2.623856 3.063630 47 H 4.435728 8.523277 6.748379 3.873244 2.518947 48 H 3.082649 7.767278 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737217 9.999349 7.254173 5.385830 42 H 11.086352 12.184561 13.838432 11.504236 9.449558 43 H 9.710698 11.110907 13.067720 11.483655 9.191331 44 H 5.971071 7.013184 8.966914 8.252864 6.073581 45 H 4.767249 5.424368 7.242437 6.626225 4.571459 46 H 5.816237 6.863620 8.427882 6.311734 3.970339 47 H 5.433841 7.013329 8.901906 7.516227 5.117631 48 H 6.732683 8.112856 9.909472 8.021023 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372333158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828423531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2852 816. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000003244 -0.000002101 2 9 -0.000000470 -0.000001525 -0.000000911 3 9 0.000002300 0.000003060 0.000001459 4 8 0.000000670 0.000000889 0.000000322 5 7 -0.000002209 0.000000811 0.000000936 6 7 -0.000002189 0.000001249 0.000001599 7 7 -0.000003002 0.000002199 0.000002269 8 7 0.000000445 -0.000001004 -0.000000835 9 7 -0.000000040 0.000001715 0.000001110 10 6 -0.000002920 0.000002607 0.000002237 11 6 -0.000002223 0.000001415 0.000001444 12 6 -0.000001592 -0.000000498 0.000000142 13 6 0.000000256 -0.000000106 -0.000000104 14 6 0.000000800 -0.000001381 -0.000000960 15 6 0.000002480 -0.000001042 -0.000001279 16 6 0.000000283 -0.000001609 -0.000001297 17 6 -0.000000549 -0.000002816 -0.000001760 18 6 -0.000000060 -0.000001547 -0.000000952 19 6 -0.000000056 0.000001120 0.000000731 20 6 -0.000000017 -0.000000917 -0.000000505 21 6 -0.000000836 -0.000001350 -0.000000672 22 6 -0.000000735 -0.000000743 -0.000000309 23 6 -0.000000068 0.000000476 0.000000331 24 6 0.000000742 0.000000933 0.000000487 25 6 0.000000788 0.000000217 0.000000000 26 6 0.000000576 0.000000375 0.000000117 27 6 0.000001376 0.000001510 0.000000608 28 6 0.000001631 0.000001916 0.000000890 29 6 0.000001291 0.000001203 0.000000486 30 6 0.000000612 0.000000019 -0.000000162 31 6 0.000000193 -0.000000332 -0.000000302 32 1 -0.000003191 0.000003138 0.000002836 33 1 -0.000002351 0.000000835 0.000001159 34 1 0.000000535 0.000000479 0.000000251 35 1 0.000000404 -0.000001998 -0.000001423 36 1 -0.000000776 -0.000003511 -0.000002100 37 1 -0.000001478 -0.000002224 -0.000001143 38 1 -0.000001443 -0.000001063 -0.000000374 39 1 0.000001339 0.000001831 0.000000883 40 1 0.000001332 0.000000646 0.000000062 41 1 0.000001579 0.000002095 0.000001003 42 1 0.000001555 0.000001543 0.000000657 43 1 0.000000270 -0.000000580 -0.000000450 44 1 -0.000001904 -0.000001016 -0.000000248 45 1 -0.000001786 -0.000000689 0.000000029 46 1 0.000002861 -0.000000343 -0.000000935 47 1 0.000002898 -0.000001912 -0.000001979 48 1 0.000002789 -0.000000832 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001451 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 0.000000039 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= -1.27D-11 DEPred=-9.47D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.79124056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000020 0.000004 NO Predicted change in Energy=-9.604810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980042 6.701043 2 9 0 -2.023377 10.794019 2.825015 3 9 0 2.453640 9.489762 0.045731 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085623 11.151012 5.101072 6 7 0 2.099158 10.864263 5.943955 7 7 0 2.720090 12.465446 4.470022 8 7 0 -0.528353 7.361656 6.474599 9 7 0 3.815256 4.274191 11.918042 10 6 0 3.051917 11.679447 5.526752 11 6 0 1.474341 12.097760 4.227891 12 6 0 -0.145481 10.401973 5.141275 13 6 0 -0.085826 9.166862 4.199561 14 6 0 -1.387690 8.318524 4.368458 15 6 0 -1.373730 7.096051 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201459 7.295592 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214965 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089175 6.422555 10.051708 22 6 0 0.858108 5.860045 10.892433 23 6 0 2.036346 5.324087 10.351615 24 6 0 2.254292 5.358965 8.967164 25 6 0 1.297597 5.920723 8.135304 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026562 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851132 31 6 0 -0.902507 10.449399 2.143535 32 1 0 4.019774 11.711760 6.008366 33 1 0 0.825608 12.483199 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244080 8.951515 4.121461 36 1 0 -2.739451 7.102579 8.976085 37 1 0 -0.985660 6.857116 10.482782 38 1 0 0.698395 5.840243 11.965569 39 1 0 3.167618 4.944011 8.553190 40 1 0 1.457848 5.943416 7.062748 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427777 44 1 0 -0.972231 11.058484 4.867401 45 1 0 -0.283423 10.075670 6.173364 46 1 0 -0.493020 6.482790 3.647103 47 1 0 -2.268682 6.487748 3.597694 48 1 0 -1.344293 7.409088 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410549 3.869595 5.494333 2.822015 0.000000 6 N 5.903545 5.169915 6.066627 3.049075 1.349048 7 N 7.600606 5.291521 5.338543 4.400534 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341740 9 N 9.345730 12.620655 13.038710 8.928112 10.060449 10 C 7.186169 5.817385 5.932474 3.982874 2.080086 11 C 6.561663 3.987711 5.025052 3.737057 1.345318 12 C 4.052616 3.007533 5.792420 2.422962 1.441628 13 C 4.016798 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744861 3.805213 5.650138 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866499 18 C 2.542094 6.307695 8.759633 4.032414 5.282368 19 C 8.185281 11.505859 12.148088 7.894877 9.063128 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664637 10.770016 6.003677 6.946024 22 C 6.075834 9.885864 11.548659 6.882468 7.847672 23 C 6.760517 10.151415 11.123769 6.684768 7.900957 24 C 6.290484 9.250095 9.833371 5.536763 7.061179 25 C 4.973156 7.935809 8.917156 4.407183 6.050406 26 C 5.253347 2.376715 3.627328 2.356213 2.963606 27 C 6.423283 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922776 2.347202 3.613452 4.795263 4.638887 31 C 5.590262 1.356292 4.072519 3.683151 3.632072 32 H 7.976568 6.891708 6.553096 4.702682 3.121996 33 H 6.739734 3.371354 4.819690 4.225104 2.134065 34 H 4.087419 4.771103 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007181 6.785037 37 H 4.427607 8.672800 11.300073 6.506766 7.189614 38 H 6.778054 10.746984 12.588980 7.901547 8.687665 39 H 7.115987 9.694381 9.672150 5.731806 7.401262 40 H 4.910685 7.321589 7.925068 3.572364 5.577255 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884601 4.509107 2.598153 5.988993 6.016773 43 H 7.363396 2.559503 4.513596 5.765325 5.376934 44 H 4.115144 2.312183 6.119312 3.364116 2.073144 45 H 3.468113 3.841212 6.736667 2.722464 2.044616 46 H 4.222899 4.648066 5.540268 2.598876 5.137941 47 H 3.519461 4.381915 6.627885 3.930627 5.937805 48 H 4.645589 3.478849 4.927518 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373333 0.000000 9 N 9.058905 11.125154 7.617772 0.000000 10 C 1.321489 1.358154 5.688590 9.811681 0.000000 11 C 2.203812 1.321254 5.611520 11.217243 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157883 10.329802 6.703240 16 C 4.697469 6.389790 1.303871 8.880533 5.955007 17 C 5.975133 7.989151 2.304894 7.760505 7.295623 18 C 5.184268 7.302433 1.376093 6.856753 6.486267 19 C 8.127976 10.255604 6.472093 1.163149 8.968498 20 C 5.548392 7.778884 2.454813 5.389978 6.765639 21 C 6.433600 8.692739 3.724312 4.831485 7.614236 22 C 7.146317 9.399238 4.867687 3.508779 8.213938 23 C 7.079899 9.276834 5.075493 2.592391 8.043711 24 C 6.282687 8.422786 4.238722 3.510132 7.240243 25 C 5.466544 7.634866 2.858028 4.833092 6.560875 26 C 3.970469 4.236540 4.396730 11.259696 4.553488 27 C 4.302724 4.256869 5.161152 11.412797 4.605511 28 C 5.370622 4.787562 6.516202 12.722894 5.422533 29 C 6.071511 5.271216 7.188681 13.818817 6.119094 30 C 5.841222 5.250446 6.664542 13.701314 6.079284 31 C 4.860587 4.753967 5.332191 12.487253 5.347583 32 H 2.100277 2.150284 6.310803 9.501765 1.081547 33 H 3.231305 2.149673 6.098007 12.163920 3.146041 34 H 3.220337 4.959861 1.883495 8.088089 4.327524 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837852 8.880965 3.348658 7.721338 8.147733 37 H 6.795166 9.018827 4.065615 5.637398 8.007442 38 H 7.966351 10.206066 5.828410 3.488495 9.005206 39 H 6.557369 8.569978 4.881163 3.491464 7.385039 40 H 5.087014 7.131084 2.510442 5.649563 6.148364 41 H 4.084748 4.315103 4.907275 10.598838 4.391759 42 H 7.009711 5.978366 8.265161 14.817331 6.928549 43 H 6.645915 5.945719 7.426262 14.618493 6.865278 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756953 46 H 5.585000 6.840574 2.961146 9.583715 6.565432 47 H 6.613384 7.834646 3.474052 10.542405 7.680089 48 H 6.031484 6.810635 4.159025 11.274085 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158648 4.731502 4.782187 3.914761 4.692842 18 C 6.609501 4.329692 4.227927 3.662465 4.346791 19 C 10.259325 8.881903 8.854027 8.890792 9.230497 20 C 7.305630 5.296640 5.227191 4.916817 5.465513 21 C 8.280663 6.320703 6.463657 6.130266 6.765420 22 C 9.149042 7.396764 7.524666 7.324614 7.873632 23 C 9.148688 7.595587 7.557666 7.515906 7.905017 24 C 8.275288 6.769658 6.535004 6.570473 6.833000 25 C 7.311287 5.579273 5.285959 5.210503 5.525357 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547436 3.557400 2.528983 3.631943 3.689085 28 C 4.179704 4.690362 3.804121 4.784726 4.699762 29 C 4.498672 5.047430 4.346545 5.135826 5.140771 30 C 4.214210 4.366170 3.844328 4.425915 4.669258 31 C 3.565255 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804053 5.818812 34 H 4.338195 2.656879 1.921419 2.480037 3.058309 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077947 5.685108 5.841076 4.953383 5.698574 37 H 8.522888 6.465571 6.754517 6.299388 7.053929 38 H 9.981497 8.251818 8.484827 8.258917 8.859734 39 H 8.529451 7.239277 6.882693 7.046286 7.166808 40 H 6.775887 5.112871 4.579452 4.582294 4.737585 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323016 6.092461 5.430840 6.189790 6.112521 43 H 4.883181 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717383 10.207845 6.707900 27 C 4.869648 7.216407 6.519828 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761412 8.698705 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864122 8.199842 7.933999 12.646729 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742788 7.899969 7.000946 8.754383 7.067416 33 H 5.678762 7.567932 7.152579 11.175953 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714019 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863005 5.078586 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657874 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364399 5.084659 4.956126 9.801098 6.064941 45 H 2.554750 3.868024 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521406 5.053209 47 H 2.703751 4.533908 4.422271 9.434094 5.598107 48 H 3.435150 5.727514 5.398276 10.192247 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970245 9.002728 8.953857 7.854238 6.653604 27 C 8.631956 9.526690 9.276598 8.065704 6.996298 28 C 10.018271 10.911238 10.636135 9.404707 8.362135 29 C 10.782667 11.776736 11.628586 10.451188 9.325330 30 C 10.267705 11.364889 11.380584 10.295887 9.077251 31 C 8.911576 10.035196 10.113272 9.079637 7.826281 32 H 7.823539 8.251837 7.974971 7.226992 6.743161 33 H 9.005232 9.959581 10.014585 9.120727 8.074701 34 H 5.036425 5.925827 5.772511 4.664977 3.476294 35 H 6.797579 8.063921 8.384217 7.524799 6.151432 36 H 2.939959 4.261304 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180946 8.959394 8.577511 7.315510 6.349745 42 H 11.861374 12.843067 12.665590 11.468490 10.366070 43 H 11.001868 12.151915 12.250623 11.211199 9.959062 44 H 7.010610 8.165471 8.485956 7.726772 6.498299 45 H 5.331467 6.429946 6.739188 6.040912 4.859262 46 H 6.417608 7.396497 7.258841 6.092106 4.864790 47 H 6.812400 7.961409 8.093381 7.110741 5.799118 48 H 7.819727 8.912242 8.891404 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430760 6.214685 7.003690 7.075280 33 H 3.018912 3.481531 3.849933 3.845897 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273233 9.076806 10.449914 11.099998 10.460124 38 H 9.978295 10.545604 11.931023 12.767668 12.311512 39 H 8.081013 8.106317 9.389818 10.529015 10.516404 40 H 5.844110 6.074383 7.418327 8.428377 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900142 4.951899 4.023863 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686418 4.788444 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005111 5.436765 48 H 2.665500 3.207393 3.968320 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954924 4.911330 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826833 8.702817 8.494173 5.181378 5.218364 37 H 9.080444 8.285067 9.183313 5.565395 6.814435 38 H 10.967204 8.999696 10.797544 6.948122 8.936901 39 H 9.378641 7.280434 9.398041 4.963896 8.061438 40 H 7.076286 6.399139 7.495964 2.707401 5.603936 41 H 3.371094 5.068160 4.058605 3.174318 4.530464 42 H 3.392060 7.763996 4.608200 6.933762 6.070017 43 H 2.137565 7.881408 3.954685 6.553471 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299521 6.146615 2.623853 3.063630 47 H 4.435729 8.523281 6.748380 3.873243 2.518946 48 H 3.082653 7.767273 5.619042 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737198 9.999333 7.254195 5.385858 42 H 11.086351 12.184539 13.838415 11.504256 9.449581 43 H 9.710696 11.110885 13.067703 11.483672 9.191351 44 H 5.971058 7.013143 8.966884 8.252888 6.073610 45 H 4.767242 5.424326 7.242406 6.626249 4.571493 46 H 5.816239 6.863623 8.427883 6.311720 3.970320 47 H 5.433850 7.013345 8.901917 7.516210 5.117609 48 H 6.732687 8.112857 9.909472 8.021013 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540845 7.162931 6.064429 1.773673 0.000000 46 H 3.524546 6.458500 6.095856 4.759805 4.397126 47 H 4.917699 6.928898 6.018021 4.917781 4.842367 48 H 3.562239 5.191771 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372496774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828587005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2252 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2771 365. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000003208 -0.000002046 2 9 -0.000000460 -0.000001518 -0.000000873 3 9 0.000002344 0.000003042 0.000001451 4 8 0.000000698 0.000000793 0.000000462 5 7 -0.000002077 0.000000669 0.000001061 6 7 -0.000002503 0.000001673 0.000001526 7 7 -0.000002838 0.000002429 0.000002260 8 7 0.000000452 -0.000000959 -0.000000722 9 7 0.000000013 0.000001651 0.000001159 10 6 -0.000002749 0.000002210 0.000002286 11 6 -0.000002624 0.000001174 0.000001443 12 6 -0.000001374 -0.000000231 0.000000098 13 6 0.000000077 -0.000000094 -0.000000107 14 6 0.000000847 -0.000001200 -0.000001141 15 6 0.000002418 -0.000001118 -0.000001346 16 6 0.000000443 -0.000001816 -0.000001161 17 6 -0.000000347 -0.000002795 -0.000001766 18 6 -0.000000034 -0.000001622 -0.000001094 19 6 -0.000000117 0.000001214 0.000000685 20 6 -0.000000072 -0.000000860 -0.000000659 21 6 -0.000000834 -0.000001395 -0.000000681 22 6 -0.000000856 -0.000000709 -0.000000254 23 6 0.000000051 0.000000393 0.000000332 24 6 0.000000747 0.000000947 0.000000475 25 6 0.000000733 0.000000314 -0.000000012 26 6 0.000000595 0.000000299 0.000000042 27 6 0.000001233 0.000001505 0.000000752 28 6 0.000001642 0.000001921 0.000000845 29 6 0.000001276 0.000001189 0.000000476 30 6 0.000000537 0.000000033 -0.000000085 31 6 0.000000281 -0.000000422 -0.000000318 32 1 -0.000003114 0.000003156 0.000002875 33 1 -0.000002325 0.000000903 0.000001131 34 1 0.000000613 0.000000501 0.000000122 35 1 0.000000413 -0.000001997 -0.000001421 36 1 -0.000000830 -0.000003464 -0.000002124 37 1 -0.000001473 -0.000002288 -0.000001137 38 1 -0.000001452 -0.000001101 -0.000000377 39 1 0.000001360 0.000001866 0.000000886 40 1 0.000001355 0.000000657 0.000000133 41 1 0.000001590 0.000002096 0.000001002 42 1 0.000001568 0.000001552 0.000000631 43 1 0.000000270 -0.000000572 -0.000000444 44 1 -0.000001896 -0.000001042 -0.000000189 45 1 -0.000001801 -0.000000717 -0.000000083 46 1 0.000002889 -0.000000341 -0.000000921 47 1 0.000002903 -0.000001899 -0.000001961 48 1 0.000002787 -0.000000820 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001452 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 0.000000037 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= 4.55D-12 DEPred=-9.60D-12 R=-4.73D-01 Trust test=-4.73D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.80781596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 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0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.005514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980040 6.701044 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453629 9.489748 0.045723 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085629 11.151009 5.101074 6 7 0 2.099156 10.864260 5.943967 7 7 0 2.720112 12.465425 4.470024 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274201 11.918043 10 6 0 3.051925 11.679431 5.526763 11 6 0 1.474361 12.097748 4.227887 12 6 0 -0.145479 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387692 8.318530 4.368460 15 6 0 -1.373738 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201461 7.295590 8.058545 18 6 0 -0.887475 7.036882 7.762693 19 6 0 3.017583 4.745697 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422524 10.051706 22 6 0 0.858094 5.860016 10.892431 23 6 0 2.036350 5.324094 10.351616 24 6 0 2.254311 5.359005 8.967168 25 6 0 1.297615 5.920760 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197639 9.329744 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930797 0.851130 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019778 11.711741 6.008384 33 1 0 0.825637 12.483186 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951523 4.121466 36 1 0 -2.739454 7.102575 8.976083 37 1 0 -0.985690 6.857056 10.482778 38 1 0 0.698367 5.840188 11.965564 39 1 0 3.167651 4.944079 8.553197 40 1 0 1.457878 5.943478 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543318 11.551545 0.427775 44 1 0 -0.972225 11.058493 4.867396 45 1 0 -0.283426 10.075677 6.173361 46 1 0 -0.493027 6.482796 3.647101 47 1 0 -2.268689 6.487755 3.597700 48 1 0 -1.344305 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869599 5.494341 2.822011 0.000000 6 N 5.903544 5.169919 6.066648 3.049076 1.349048 7 N 7.600612 5.291532 5.338549 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928113 10.060440 10 C 7.186169 5.817393 5.932493 3.982867 2.080086 11 C 6.561673 3.987720 5.025050 3.737044 1.345318 12 C 4.052624 3.007532 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297665 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759632 4.032415 5.282367 19 C 8.185282 11.505859 12.148088 7.894877 9.063120 20 C 3.980493 7.581794 9.431817 4.690863 5.974306 21 C 4.701271 8.664649 10.770027 6.003689 6.946044 22 C 6.075833 9.885874 11.548669 6.882478 7.847687 23 C 6.760518 10.151416 11.123769 6.684769 7.900950 24 C 6.290486 9.250086 9.833359 5.536751 7.061148 25 C 4.973159 7.935799 8.917143 4.407169 6.050374 26 C 5.253349 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922778 2.347202 3.613452 4.795263 4.638895 31 C 5.590265 1.356292 4.072519 3.683150 3.632079 32 H 7.976565 6.891717 6.553122 4.702677 3.121997 33 H 6.739750 3.371366 4.819675 4.225089 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209383 10.602737 6.007183 6.785041 37 H 4.427606 8.672822 11.300093 6.506787 7.189655 38 H 6.778053 10.747000 12.588997 7.901563 8.687693 39 H 7.115989 9.694364 9.672127 5.731785 7.401213 40 H 4.910689 7.321570 7.925042 3.572333 5.577199 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115159 2.312181 6.119311 3.364116 2.073144 45 H 3.468118 3.841207 6.736670 2.722466 2.044615 46 H 4.222896 4.648064 5.540258 2.598877 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058890 11.125128 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811655 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428252 3.594440 3.341837 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936380 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829588 3.157885 10.329807 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975128 7.989152 2.304894 7.760506 7.295619 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127961 10.255580 6.472094 1.163149 8.968473 20 C 5.548381 7.778872 2.454813 5.389979 6.765623 21 C 6.433614 8.692755 3.724316 4.831485 7.614249 22 C 7.146327 9.399247 4.867690 3.508778 8.213944 23 C 7.079884 9.276813 5.075494 2.592391 8.043688 24 C 6.282647 8.422735 4.238721 3.510132 7.240191 25 C 5.466502 7.634818 2.858026 4.833092 6.560824 26 C 3.970480 4.236544 4.396730 11.259697 4.553496 27 C 4.302740 4.256871 5.161150 11.412797 4.605523 28 C 5.370641 4.787570 6.516201 12.722894 5.422550 29 C 6.071529 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664542 13.701314 6.079300 31 C 4.860597 4.753977 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310787 9.501731 1.081547 33 H 3.231305 2.149673 6.098003 12.163907 3.146042 34 H 3.220333 4.959846 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317925 10.926097 6.120786 36 H 6.837847 8.880968 3.348658 7.721341 8.147730 37 H 6.795202 9.018868 4.065621 5.637397 8.007479 38 H 7.966375 10.206092 5.828414 3.488495 9.005229 39 H 6.557310 8.569903 4.881160 3.491465 7.384963 40 H 5.086946 7.131008 2.510436 5.649563 6.148286 41 H 4.084764 4.315098 4.907273 10.598838 4.391767 42 H 7.009730 5.978382 8.265160 14.817331 6.928570 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585001 6.840564 2.961150 9.583722 6.565427 47 H 6.613383 7.834642 3.474053 10.542408 7.680086 48 H 6.031491 6.810634 4.159028 11.274091 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259310 8.881904 8.854027 8.890794 9.230501 20 C 7.305624 5.296643 5.227193 4.916818 5.465514 21 C 8.280683 6.320726 6.463670 6.130271 6.765419 22 C 9.149055 7.396783 7.524677 7.324618 7.873632 23 C 9.148676 7.595589 7.557667 7.515907 7.905021 24 C 8.275249 6.769642 6.534993 6.570471 6.833008 25 C 7.311248 5.579255 5.285947 5.210501 5.525365 26 C 3.187476 2.502562 1.520227 2.534744 3.002295 27 C 3.547432 3.557402 2.528983 3.631941 3.689080 28 C 4.179705 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519118 4.804053 5.818807 34 H 4.338183 2.656879 1.921419 2.480038 3.058312 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522931 6.465610 6.754540 6.299397 7.053925 38 H 9.981525 8.251845 8.484843 8.258923 8.859732 39 H 8.529391 7.239249 6.882674 7.046282 7.166819 40 H 6.775823 5.112835 4.579426 4.582289 4.737598 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323023 6.092462 5.430839 6.189788 6.112516 43 H 4.883193 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517349 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899960 7.000932 8.754350 7.067395 33 H 5.678765 7.567943 7.152582 11.175941 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048180 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084672 4.956136 9.801101 6.064948 45 H 2.554750 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422268 9.434096 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953858 7.854228 6.653592 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295877 9.077240 31 C 8.911589 10.035207 10.113273 9.079628 7.826270 32 H 7.823547 8.251839 7.974942 7.226931 6.743103 33 H 9.005254 9.959597 10.014576 9.120693 8.074668 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001881 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726760 6.498286 45 H 5.331492 6.429967 6.739193 6.040899 4.859245 46 H 6.417607 7.396498 7.258847 6.092117 4.864801 47 H 6.812390 7.961402 8.093383 7.110752 5.799129 48 H 7.819728 8.912243 8.891409 7.766872 6.490516 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214707 7.003714 7.075299 33 H 3.018905 3.481517 3.849921 3.845893 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273255 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844086 6.074357 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429092 4.954912 4.911318 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826835 8.702808 8.494186 5.181379 5.218363 37 H 9.080466 8.285100 9.183359 5.565414 6.814444 38 H 10.967221 8.999716 10.797575 6.948136 8.936906 39 H 9.378623 7.280347 9.397987 4.963878 8.061433 40 H 7.076264 6.399054 7.495908 2.707370 5.603930 41 H 3.371094 5.068173 4.058587 3.174318 4.530463 42 H 3.392060 7.764022 4.608196 6.933762 6.070016 43 H 2.137565 7.881427 3.954694 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146604 2.623856 3.063630 47 H 4.435728 8.523277 6.748379 3.873244 2.518947 48 H 3.082649 7.767278 5.619037 3.724046 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504235 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191330 44 H 5.971072 7.013185 8.966915 8.252863 6.073581 45 H 4.767249 5.424368 7.242437 6.626224 4.571458 46 H 5.816237 6.863620 8.427882 6.311734 3.970339 47 H 5.433841 7.013329 8.901905 7.516227 5.117631 48 H 6.732683 8.112856 9.909472 8.021023 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372529113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828619491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3511 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2950 2745. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000003224 -0.000002116 2 9 -0.000000459 -0.000001525 -0.000000923 3 9 0.000002308 0.000003058 0.000001449 4 8 0.000000644 0.000000900 0.000000321 5 7 -0.000002068 0.000000891 0.000000945 6 7 -0.000002245 0.000001258 0.000001513 7 7 -0.000003026 0.000002313 0.000002138 8 7 0.000000383 -0.000001025 -0.000000717 9 7 -0.000000051 0.000001721 0.000001099 10 6 -0.000002954 0.000002465 0.000002406 11 6 -0.000002350 0.000001306 0.000001456 12 6 -0.000001564 -0.000000468 0.000000164 13 6 0.000000281 -0.000000084 -0.000000115 14 6 0.000000801 -0.000001385 -0.000000983 15 6 0.000002489 -0.000001044 -0.000001283 16 6 0.000000352 -0.000001632 -0.000001267 17 6 -0.000000462 -0.000002846 -0.000001747 18 6 0.000000004 -0.000001538 -0.000001037 19 6 0.000000070 0.000001047 0.000000842 20 6 -0.000000041 -0.000000909 -0.000000521 21 6 -0.000000826 -0.000001346 -0.000000754 22 6 -0.000000822 -0.000000706 -0.000000279 23 6 -0.000000123 0.000000509 0.000000281 24 6 0.000000734 0.000000954 0.000000374 25 6 0.000000723 0.000000243 0.000000031 26 6 0.000000590 0.000000374 0.000000106 27 6 0.000001350 0.000001515 0.000000627 28 6 0.000001636 0.000001900 0.000000911 29 6 0.000001292 0.000001209 0.000000470 30 6 0.000000593 0.000000023 -0.000000147 31 6 0.000000206 -0.000000349 -0.000000283 32 1 -0.000003151 0.000003157 0.000002840 33 1 -0.000002313 0.000000831 0.000001177 34 1 0.000000530 0.000000482 0.000000245 35 1 0.000000397 -0.000001996 -0.000001424 36 1 -0.000000789 -0.000003513 -0.000002095 37 1 -0.000001480 -0.000002239 -0.000001134 38 1 -0.000001438 -0.000001082 -0.000000355 39 1 0.000001364 0.000001831 0.000000894 40 1 0.000001345 0.000000651 0.000000085 41 1 0.000001575 0.000002100 0.000000995 42 1 0.000001555 0.000001544 0.000000651 43 1 0.000000270 -0.000000578 -0.000000454 44 1 -0.000001902 -0.000001026 -0.000000244 45 1 -0.000001790 -0.000000684 0.000000013 46 1 0.000002855 -0.000000338 -0.000000934 47 1 0.000002892 -0.000001915 -0.000001977 48 1 0.000002788 -0.000000832 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001451 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 0.000000029 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=-1.01D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.29155991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 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D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000012 0.000004 NO Predicted change in Energy=-3.866506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701044 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453635 9.489755 0.045727 4 8 0 1.048729 8.394753 4.496553 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099160 10.864263 5.943957 7 7 0 2.720098 12.465440 4.470020 8 7 0 -0.528353 7.361659 6.474600 9 7 0 3.815256 4.274194 11.918043 10 6 0 3.051921 11.679443 5.526752 11 6 0 1.474348 12.097756 4.227888 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387690 8.318526 4.368460 15 6 0 -1.373733 7.096054 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036881 7.762693 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089182 6.422541 10.051707 22 6 0 0.858101 5.860031 10.892433 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254300 5.358982 8.967166 25 6 0 1.297604 5.920738 8.135307 26 6 0 0.057076 9.646512 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732622 29 6 0 0.382604 10.608165 0.125782 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711756 6.008368 33 1 0 0.825617 12.483195 3.454282 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739453 7.102575 8.976084 37 1 0 -0.985673 6.857089 10.482781 38 1 0 0.698382 5.840218 11.965567 39 1 0 3.167632 4.944040 8.553194 40 1 0 1.457861 5.943443 7.062752 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530396 10.966646 -0.887194 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972228 11.058487 4.867401 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493023 6.482793 3.647103 47 1 0 -2.268685 6.487751 3.597697 48 1 0 -1.344298 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494336 2.822014 0.000000 6 N 5.903548 5.169916 6.066633 3.049075 1.349048 7 N 7.600610 5.291523 5.338545 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341739 9 N 9.345730 12.620656 13.038711 8.928113 10.060448 10 C 7.186172 5.817387 5.932480 3.982873 2.080086 11 C 6.561668 3.987712 5.025051 3.737053 1.345318 12 C 4.052620 3.007533 5.792422 2.422961 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744858 3.805213 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523104 4.945673 5.866503 18 C 2.542094 6.307697 8.759632 4.032415 5.282369 19 C 8.185281 11.505860 12.148089 7.894878 9.063127 20 C 3.980492 7.581794 9.431818 4.690863 5.974310 21 C 4.701271 8.664643 10.770021 6.003683 6.946035 22 C 6.075833 9.885869 11.548664 6.882473 7.847681 23 C 6.760517 10.151416 11.123770 6.684769 7.900957 24 C 6.290485 9.250092 9.833366 5.536758 7.061168 25 C 4.973157 7.935805 8.917151 4.407178 6.050394 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576936 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356292 4.072519 3.683151 3.632074 32 H 7.976570 6.891710 6.553104 4.702682 3.121996 33 H 6.739740 3.371356 4.819686 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216576 35 H 2.857146 2.263693 6.242584 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785041 37 H 4.427606 8.672810 11.300082 6.506776 7.189635 38 H 6.778053 10.746992 12.588988 7.901555 8.687680 39 H 7.115988 9.694374 9.672141 5.731798 7.401243 40 H 4.910686 7.321581 7.925057 3.572350 5.577232 41 H 6.562663 4.515304 2.593638 2.245983 3.690954 42 H 8.884602 4.509107 2.598153 5.988992 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376936 44 H 4.115150 2.312183 6.119313 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722464 2.044616 46 H 4.222897 4.648066 5.540264 2.598877 5.137940 47 H 3.519457 4.381916 6.627882 3.930628 5.937805 48 H 4.645587 3.478848 4.927515 3.332807 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410627 6.373331 0.000000 9 N 9.058902 11.125149 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811677 0.000000 11 C 2.203812 1.321254 5.611518 11.217240 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270817 4.339004 2.937754 9.936380 4.233196 14 C 4.595768 5.837904 2.467769 10.021152 5.687491 15 C 5.701948 6.829591 3.157884 10.329804 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989155 2.304894 7.760505 7.295626 18 C 5.184269 7.302433 1.376093 6.856753 6.486266 19 C 8.127974 10.255600 6.472093 1.163149 8.968493 20 C 5.548391 7.778883 2.454813 5.389979 6.765637 21 C 6.433611 8.692751 3.724314 4.831485 7.614248 22 C 7.146326 9.399247 4.867688 3.508779 8.213947 23 C 7.079897 9.276831 5.075493 2.592391 8.043708 24 C 6.282673 8.422769 4.238721 3.510132 7.240226 25 C 5.466529 7.634850 2.858027 4.833092 6.560858 26 C 3.970472 4.236540 4.396730 11.259697 4.553490 27 C 4.302728 4.256869 5.161152 11.412798 4.605515 28 C 5.370628 4.787564 6.516202 12.722895 5.422538 29 C 6.071516 5.271219 7.188681 13.818818 6.119099 30 C 5.841226 5.250449 6.664542 13.701315 6.079288 31 C 4.860589 4.753968 5.332191 12.487254 5.347586 32 H 2.100277 2.150284 6.310800 9.501759 1.081547 33 H 3.231305 2.149673 6.098006 12.163918 3.146041 34 H 3.220337 4.959857 1.883495 8.088091 4.327521 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880970 3.348658 7.721339 8.147737 37 H 6.795187 9.018849 4.065618 5.637398 8.007464 38 H 7.966367 10.206083 5.828412 3.488495 9.005223 39 H 6.557346 8.569951 4.881161 3.491464 7.385012 40 H 5.086987 7.131055 2.510439 5.649563 6.148335 41 H 4.084753 4.315102 4.907274 10.598839 4.391762 42 H 7.009716 5.978370 8.265161 14.817332 6.928555 43 H 6.645917 5.945722 7.426262 14.618494 6.865282 44 H 3.260386 3.971233 4.055447 10.893034 4.124815 45 H 2.520157 4.199225 2.741643 9.135517 3.756952 46 H 5.585001 6.840571 2.961148 9.583718 6.565431 47 H 6.613384 7.834644 3.474053 10.542407 7.680088 48 H 6.031486 6.810634 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731507 4.782189 3.914761 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259322 8.881904 8.854028 8.890793 9.230498 20 C 7.305630 5.296642 5.227192 4.916818 5.465513 21 C 8.280675 6.320713 6.463663 6.130268 6.765419 22 C 9.149051 7.396773 7.524671 7.324616 7.873632 23 C 9.148687 7.595588 7.557667 7.515907 7.905019 24 C 8.275275 6.769651 6.535000 6.570472 6.833003 25 C 7.311273 5.579265 5.285954 5.210502 5.525361 26 C 3.187475 2.502561 1.520227 2.534744 3.002296 27 C 3.547434 3.557401 2.528983 3.631943 3.689083 28 C 4.179704 4.690363 3.804121 4.784725 4.699760 29 C 4.498673 5.047431 4.346545 5.135825 5.140768 30 C 4.214211 4.366170 3.844328 4.425914 4.669257 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548029 33 H 1.080685 2.849639 3.519122 4.804052 5.818809 34 H 4.338192 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685112 5.841078 4.953383 5.698571 37 H 8.522909 6.465588 6.754527 6.299392 7.053927 38 H 9.981513 8.251830 8.484834 8.258920 8.859733 39 H 8.529428 7.239265 6.882685 7.046284 7.166813 40 H 6.775862 5.112855 4.579441 4.582292 4.737591 41 H 3.843127 3.799798 2.721869 3.875351 3.838898 42 H 5.323017 6.092462 5.430840 6.189789 6.112519 43 H 4.883183 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707901 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513044 6.827968 6.574227 11.410094 7.713690 32 H 6.742787 7.899971 7.000945 8.754377 7.067414 33 H 5.678763 7.567937 7.152581 11.175951 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762131 8.637900 13.545659 9.826044 44 H 3.364401 5.084664 4.956129 9.801099 6.064943 45 H 2.554751 3.868029 3.482113 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521409 5.053210 47 H 2.703750 4.533904 4.422270 9.434095 5.598106 48 H 3.435150 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953858 7.854234 6.653599 27 C 8.631961 9.526695 9.276599 8.065700 6.996293 28 C 10.018277 10.911243 10.636135 9.404703 8.362130 29 C 10.782673 11.776742 11.628586 10.451184 9.325325 30 C 10.267710 11.364895 11.380585 10.295883 9.077246 31 C 8.911582 10.035202 10.113273 9.079634 7.826277 32 H 7.823550 8.251846 7.974967 7.226973 6.743143 33 H 9.005243 9.959590 10.014583 9.120715 8.074688 34 H 5.036430 5.925831 5.772512 4.664974 3.476288 35 H 6.797581 8.063922 8.384218 7.524798 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180951 8.959399 8.577511 7.315506 6.349740 42 H 11.861380 12.843072 12.665591 11.468485 10.366065 43 H 11.001874 12.151920 12.250624 11.211195 9.959058 44 H 7.010620 8.165479 8.485957 7.726766 6.498293 45 H 5.331478 6.429955 6.739189 6.040906 4.859254 46 H 6.417607 7.396497 7.258844 6.092111 4.864795 47 H 6.812395 7.961406 8.093382 7.110746 5.799122 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522105 5.430765 6.214691 7.003696 7.075284 33 H 3.018908 3.481527 3.849929 3.845895 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273243 9.076815 10.449924 11.100008 10.460134 38 H 9.978303 10.545612 11.931031 12.767676 12.311520 39 H 8.081005 8.106308 9.389809 10.529006 10.516397 40 H 5.844100 6.074372 7.418316 8.428367 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010218 4.749825 5.681564 6.005109 5.436764 48 H 2.665499 3.207392 3.968318 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384306 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954922 4.911326 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826834 8.702820 8.494179 5.181379 5.218364 37 H 9.080454 8.285089 9.183334 5.565404 6.814439 38 H 10.967212 8.999714 10.797560 6.948129 8.936903 39 H 9.378633 7.280403 9.398021 4.963889 8.061436 40 H 7.076277 6.399107 7.495942 2.707388 5.603933 41 H 3.371094 5.068164 4.058599 3.174318 4.530464 42 H 3.392060 7.764003 4.608198 6.933762 6.070017 43 H 2.137565 7.881412 3.954686 6.553470 4.571054 44 H 2.792006 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606680 3.797305 2.549807 3.052572 46 H 4.261734 7.299520 6.146610 2.623854 3.063630 47 H 4.435729 8.523280 6.748378 3.873243 2.518946 48 H 3.082651 7.767275 5.619038 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325111 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756245 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737207 9.999341 7.254185 5.385846 42 H 11.086352 12.184549 13.838423 11.504248 9.449571 43 H 9.710697 11.110895 13.067711 11.483665 9.191342 44 H 5.971063 7.013160 8.966896 8.252877 6.073597 45 H 4.767247 5.424345 7.242420 6.626237 4.571477 46 H 5.816237 6.863621 8.427882 6.311726 3.970328 47 H 5.433845 7.013337 8.901912 7.516218 5.117619 48 H 6.732685 8.112856 9.909471 8.021018 5.636710 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503278 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524543 6.458496 6.095854 4.759805 4.397126 47 H 4.917697 6.928896 6.018021 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371762030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827852313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2435 576. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003226 -0.000002058 2 9 -0.000000457 -0.000001521 -0.000000865 3 9 0.000002327 0.000003049 0.000001457 4 8 0.000000696 0.000000791 0.000000439 5 7 -0.000002106 0.000000625 0.000000986 6 7 -0.000002443 0.000001660 0.000001580 7 7 -0.000002867 0.000002358 0.000002233 8 7 0.000000453 -0.000000952 -0.000000737 9 7 -0.000000038 0.000001690 0.000001112 10 6 -0.000002768 0.000002262 0.000002274 11 6 -0.000002528 0.000001299 0.000001513 12 6 -0.000001431 -0.000000311 0.000000090 13 6 0.000000126 -0.000000095 -0.000000098 14 6 0.000000827 -0.000001234 -0.000001107 15 6 0.000002435 -0.000001101 -0.000001325 16 6 0.000000417 -0.000001777 -0.000001202 17 6 -0.000000402 -0.000002790 -0.000001749 18 6 -0.000000035 -0.000001618 -0.000001094 19 6 0.000000077 0.000001086 0.000000855 20 6 -0.000000062 -0.000000879 -0.000000605 21 6 -0.000000843 -0.000001381 -0.000000723 22 6 -0.000000926 -0.000000677 -0.000000230 23 6 -0.000000050 0.000000456 0.000000272 24 6 0.000000763 0.000000953 0.000000363 25 6 0.000000714 0.000000313 -0.000000005 26 6 0.000000565 0.000000321 0.000000063 27 6 0.000001272 0.000001509 0.000000711 28 6 0.000001649 0.000001916 0.000000851 29 6 0.000001273 0.000001195 0.000000480 30 6 0.000000563 0.000000028 -0.000000111 31 6 0.000000257 -0.000000408 -0.000000308 32 1 -0.000003136 0.000003156 0.000002858 33 1 -0.000002336 0.000000887 0.000001126 34 1 0.000000609 0.000000495 0.000000157 35 1 0.000000404 -0.000001992 -0.000001423 36 1 -0.000000813 -0.000003471 -0.000002126 37 1 -0.000001466 -0.000002282 -0.000001133 38 1 -0.000001437 -0.000001107 -0.000000355 39 1 0.000001382 0.000001850 0.000000897 40 1 0.000001358 0.000000656 0.000000120 41 1 0.000001591 0.000002096 0.000001004 42 1 0.000001565 0.000001549 0.000000639 43 1 0.000000271 -0.000000574 -0.000000444 44 1 -0.000001906 -0.000001024 -0.000000217 45 1 -0.000001803 -0.000000712 -0.000000057 46 1 0.000002882 -0.000000342 -0.000000925 47 1 0.000002900 -0.000001903 -0.000001966 48 1 0.000002788 -0.000000821 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 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= 4.23D-11 DEPred=-3.87D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.93368256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 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0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 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 0.000016 0.000004 NO Predicted change in Energy=-6.443110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701043 2 9 0 -2.023376 10.794028 2.825017 3 9 0 2.453626 9.489744 0.045721 4 8 0 1.048728 8.394755 4.496552 5 7 0 1.085631 11.151009 5.101073 6 7 0 2.099157 10.864260 5.943967 7 7 0 2.720115 12.465422 4.470022 8 7 0 -0.528353 7.361665 6.474601 9 7 0 3.815261 4.274203 11.918044 10 6 0 3.051927 11.679430 5.526762 11 6 0 1.474364 12.097746 4.227886 12 6 0 -0.145478 10.401979 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318531 4.368461 15 6 0 -1.373739 7.096059 3.443591 16 6 0 -1.518341 7.871266 5.796140 17 6 0 -2.201462 7.295587 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017583 4.745699 11.214967 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089194 6.422517 10.051705 22 6 0 0.858090 5.860009 10.892430 23 6 0 2.036350 5.324095 10.351617 24 6 0 2.254315 5.359013 8.967169 25 6 0 1.297618 5.920768 8.135310 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197637 9.329742 2.026557 28 6 0 1.341932 9.809627 0.732617 29 6 0 0.382598 10.608160 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019781 11.711739 6.008383 33 1 0 0.825641 12.483184 3.454274 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951526 4.121467 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985697 6.857042 10.482778 38 1 0 0.698360 5.840176 11.965563 39 1 0 3.167658 4.944093 8.553199 40 1 0 1.457885 5.943491 7.062757 41 1 0 1.969169 8.714695 2.472974 42 1 0 0.530389 10.966639 -0.887198 43 1 0 -1.543318 11.551546 0.427776 44 1 0 -0.972223 11.058494 4.867397 45 1 0 -0.283424 10.075678 6.173361 46 1 0 -0.493029 6.482797 3.647100 47 1 0 -2.268691 6.487757 3.597701 48 1 0 -1.344308 7.409096 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410559 3.869598 5.494342 2.822011 0.000000 6 N 5.903547 5.169919 6.066651 3.049077 1.349048 7 N 7.600616 5.291532 5.338550 4.400520 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345732 12.620655 13.038711 8.928113 10.060439 10 C 7.186172 5.817393 5.932495 3.982867 2.080086 11 C 6.561677 3.987720 5.025050 3.737043 1.345318 12 C 4.052627 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744854 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866506 18 C 2.542094 6.307699 8.759632 4.032416 5.282368 19 C 8.185283 11.505860 12.148089 7.894878 9.063119 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664652 10.770029 6.003692 6.946050 22 C 6.075833 9.885876 11.548672 6.882481 7.847692 23 C 6.760518 10.151416 11.123769 6.684769 7.900950 24 C 6.290487 9.250084 9.833356 5.536749 7.061143 25 C 4.973159 7.935797 8.917140 4.407166 6.050368 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632079 32 H 7.976568 6.891716 6.553125 4.702678 3.121997 33 H 6.739753 3.371366 4.819674 4.225088 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209385 10.602737 6.007184 6.785045 37 H 4.427605 8.672827 11.300098 6.506792 7.189666 38 H 6.778052 10.747004 12.589001 7.901567 8.687701 39 H 7.115990 9.694361 9.672123 5.731781 7.401203 40 H 4.910689 7.321566 7.925036 3.572326 5.577187 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016784 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115163 2.312181 6.119312 3.364116 2.073144 45 H 3.468122 3.841206 6.736671 2.722466 2.044615 46 H 4.222894 4.648064 5.540257 2.598878 5.137939 47 H 3.519449 4.381916 6.627878 3.930628 5.937805 48 H 4.645582 3.478846 4.927512 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058889 11.125127 7.617774 0.000000 10 C 1.321489 1.358154 5.688576 9.811654 0.000000 11 C 2.203812 1.321254 5.611512 11.217226 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339001 2.937753 9.936380 4.233195 14 C 4.595768 5.837902 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975131 7.989156 2.304894 7.760507 7.295622 18 C 5.184262 7.302427 1.376093 6.856754 6.486258 19 C 8.127960 10.255579 6.472094 1.163149 8.968472 20 C 5.548382 7.778872 2.454813 5.389979 6.765623 21 C 6.433621 8.692762 3.724316 4.831485 7.614256 22 C 7.146332 9.399253 4.867690 3.508779 8.213950 23 C 7.079884 9.276812 5.075494 2.592391 8.043688 24 C 6.282640 8.422728 4.238720 3.510132 7.240183 25 C 5.466495 7.634810 2.858025 4.833092 6.560816 26 C 3.970481 4.236543 4.396730 11.259697 4.553497 27 C 4.302742 4.256871 5.161150 11.412798 4.605525 28 C 5.370643 4.787571 6.516200 12.722895 5.422552 29 C 6.071531 5.271230 7.188680 13.818818 6.119115 30 C 5.841237 5.250461 6.664542 13.701315 6.079301 31 C 4.860597 4.753977 5.332191 12.487254 5.347595 32 H 2.100277 2.150284 6.310786 9.501730 1.081547 33 H 3.231305 2.149673 6.098002 12.163906 3.146042 34 H 3.220333 4.959844 1.883494 8.088091 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837851 8.880972 3.348658 7.721342 8.147734 37 H 6.795213 9.018880 4.065622 5.637397 8.007492 38 H 7.966384 10.206102 5.828415 3.488495 9.005239 39 H 6.557298 8.569890 4.881159 3.491465 7.384949 40 H 5.086933 7.130994 2.510435 5.649563 6.148272 41 H 4.084767 4.315098 4.907273 10.598838 4.391769 42 H 7.009732 5.978383 8.265160 14.817332 6.928572 43 H 6.645928 5.945737 7.426261 14.618494 6.865296 44 H 3.260385 3.971236 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583724 6.565428 47 H 6.613384 7.834642 3.474054 10.542410 7.680086 48 H 6.031492 6.810634 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158657 4.731513 4.782191 3.914760 4.692838 18 C 6.609501 4.329698 4.227930 3.662465 4.346791 19 C 10.259309 8.881904 8.854028 8.890795 9.230503 20 C 7.305625 5.296644 5.227193 4.916818 5.465515 21 C 8.280689 6.320730 6.463673 6.130272 6.765418 22 C 9.149061 7.396787 7.524679 7.324619 7.873632 23 C 9.148675 7.595589 7.557667 7.515908 7.905022 24 C 8.275243 6.769638 6.534991 6.570471 6.833010 25 C 7.311242 5.579251 5.285944 5.210500 5.525367 26 C 3.187475 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689079 28 C 4.179705 4.690364 3.804121 4.784724 4.699756 29 C 4.498678 5.047431 4.346545 5.135824 5.140764 30 C 4.214219 4.366170 3.844328 4.425913 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591204 7.548028 33 H 1.080685 2.849640 3.519117 4.804052 5.818806 34 H 4.338182 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077959 5.685119 5.841080 4.953382 5.698568 37 H 8.522942 6.465618 6.754545 6.299398 7.053924 38 H 9.981534 8.251852 8.484847 8.258924 8.859732 39 H 8.529380 7.239242 6.882670 7.046281 7.166822 40 H 6.775811 5.112826 4.579421 4.582288 4.737602 41 H 3.843121 3.799800 2.721869 3.875350 3.838895 42 H 5.323023 6.092463 5.430839 6.189787 6.112515 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451353 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451801 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207846 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742780 7.899964 7.000933 8.754349 7.067396 33 H 5.678766 7.567947 7.152583 11.175940 7.999192 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747238 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545659 9.826044 44 H 3.364407 5.084675 4.956137 9.801101 6.064949 45 H 2.554750 3.868034 3.482117 8.045068 4.412432 46 H 2.756353 4.800021 4.171414 8.521415 5.053213 47 H 2.703748 4.533898 4.422268 9.434098 5.598106 48 H 3.435149 5.727509 5.398276 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970260 9.002741 8.953858 7.854225 6.653589 27 C 8.631970 9.526702 9.276598 8.065690 6.996282 28 C 10.018285 10.911251 10.636135 9.404693 8.362120 29 C 10.782682 11.776750 11.628586 10.451175 9.325315 30 C 10.267720 11.364902 11.380585 10.295874 9.077237 31 C 8.911591 10.035209 10.113273 9.079626 7.826268 32 H 7.823554 8.251845 7.974941 7.226922 6.743095 33 H 9.005260 9.959602 10.014575 9.120687 8.074662 34 H 5.036438 5.925838 5.772512 4.664965 3.476278 35 H 6.797584 8.063925 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180960 8.959407 8.577511 7.315496 6.349729 42 H 11.861388 12.843080 12.665591 11.468476 10.366056 43 H 11.001883 12.151928 12.250624 11.211187 9.959049 44 H 7.010641 8.165496 8.485960 7.726757 6.498282 45 H 5.331497 6.429971 6.739192 6.040895 4.859240 46 H 6.417607 7.396499 7.258849 6.092120 4.864804 47 H 6.812388 7.961401 8.093384 7.110755 5.799132 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430778 6.214709 7.003715 7.075300 33 H 3.018903 3.481516 3.849920 3.845892 3.420914 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273260 9.076831 10.449940 11.100025 10.460151 38 H 9.978315 10.545625 11.931044 12.767689 12.311533 39 H 8.080990 8.106291 9.389792 10.528990 10.516381 40 H 5.844080 6.074351 7.418296 8.428348 8.269192 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010216 4.749822 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384317 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954911 4.911316 0.000000 35 H 2.820579 7.100366 4.726622 3.485011 0.000000 36 H 7.826836 8.702813 8.494191 5.181380 5.218363 37 H 9.080471 8.285113 9.183370 5.565419 6.814445 38 H 10.967225 8.999727 10.797583 6.948139 8.936907 39 H 9.378619 7.280332 9.397977 4.963874 8.061432 40 H 7.076260 6.399039 7.495896 2.707364 5.603928 41 H 3.371094 5.068175 4.058585 3.174318 4.530463 42 H 3.392060 7.764024 4.608195 6.933762 6.070016 43 H 2.137565 7.881428 3.954694 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639106 2.571644 45 H 4.094196 4.606679 3.797308 2.549808 3.052567 46 H 4.261730 7.299517 6.146602 2.623857 3.063630 47 H 4.435728 8.523277 6.748378 3.873245 2.518947 48 H 3.082649 7.767279 5.619035 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325099 0.000000 38 H 4.727496 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737223 9.999353 7.254167 5.385823 42 H 11.086352 12.184566 13.838436 11.504231 9.449553 43 H 9.710699 11.110912 13.067724 11.483650 9.191326 44 H 5.971075 7.013194 8.966921 8.252857 6.073573 45 H 4.767253 5.424378 7.242443 6.626217 4.571449 46 H 5.816235 6.863619 8.427882 6.311738 3.970343 47 H 5.433838 7.013325 8.901903 7.516232 5.117637 48 H 6.732681 8.112856 9.909472 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524537 6.458490 6.095849 4.759806 4.397127 47 H 4.917695 6.928892 6.018019 4.917784 4.842364 48 H 3.562238 5.191764 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371768187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827858592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000014 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000003231 -0.000002095 2 9 -0.000000474 -0.000001524 -0.000000919 3 9 0.000002309 0.000003059 0.000001451 4 8 0.000000647 0.000000891 0.000000319 5 7 -0.000002142 0.000000810 0.000001027 6 7 -0.000002263 0.000001270 0.000001463 7 7 -0.000002932 0.000002299 0.000002268 8 7 0.000000413 -0.000001025 -0.000000751 9 7 -0.000000059 0.000001723 0.000001093 10 6 -0.000002932 0.000002534 0.000002315 11 6 -0.000002344 0.000001280 0.000001428 12 6 -0.000001546 -0.000000431 0.000000173 13 6 0.000000281 -0.000000086 -0.000000110 14 6 0.000000805 -0.000001379 -0.000000995 15 6 0.000002485 -0.000001044 -0.000001285 16 6 0.000000363 -0.000001643 -0.000001247 17 6 -0.000000516 -0.000002833 -0.000001742 18 6 -0.000000008 -0.000001526 -0.000001062 19 6 -0.000000006 0.000001098 0.000000774 20 6 -0.000000023 -0.000000919 -0.000000501 21 6 -0.000000833 -0.000001347 -0.000000726 22 6 -0.000000758 -0.000000739 -0.000000298 23 6 -0.000000093 0.000000490 0.000000301 24 6 0.000000741 0.000000943 0.000000460 25 6 0.000000743 0.000000239 0.000000013 26 6 0.000000588 0.000000377 0.000000107 27 6 0.000001343 0.000001515 0.000000635 28 6 0.000001640 0.000001903 0.000000900 29 6 0.000001286 0.000001210 0.000000477 30 6 0.000000595 0.000000022 -0.000000150 31 6 0.000000228 -0.000000355 -0.000000291 32 1 -0.000003174 0.000003150 0.000002838 33 1 -0.000002352 0.000000848 0.000001136 34 1 0.000000527 0.000000490 0.000000237 35 1 0.000000400 -0.000001997 -0.000001424 36 1 -0.000000788 -0.000003512 -0.000002098 37 1 -0.000001479 -0.000002236 -0.000001137 38 1 -0.000001439 -0.000001076 -0.000000364 39 1 0.000001352 0.000001834 0.000000892 40 1 0.000001340 0.000000649 0.000000082 41 1 0.000001577 0.000002099 0.000000998 42 1 0.000001557 0.000001545 0.000000649 43 1 0.000000269 -0.000000578 -0.000000454 44 1 -0.000001895 -0.000001028 -0.000000243 45 1 -0.000001791 -0.000000682 0.000000009 46 1 0.000002859 -0.000000338 -0.000000933 47 1 0.000002892 -0.000001916 -0.000001977 48 1 0.000002788 -0.000000833 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003512 RMS 0.000001451 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 0.000000027 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= -5.23D-11 DEPred=-6.44D-12 R= 8.12D+00 Trust test= 8.12D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.46223214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09635 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67161 D19 -2.72116 0.00000 0.00000 0.00001 0.00001 -2.72115 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.651510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701043 2 9 0 -2.023376 10.794024 2.825017 3 9 0 2.453633 9.489753 0.045726 4 8 0 1.048729 8.394753 4.496552 5 7 0 1.085628 11.151010 5.101072 6 7 0 2.099160 10.864261 5.943958 7 7 0 2.720101 12.465437 4.470020 8 7 0 -0.528353 7.361661 6.474600 9 7 0 3.815258 4.274197 11.918044 10 6 0 3.051923 11.679440 5.526753 11 6 0 1.474351 12.097754 4.227888 12 6 0 -0.145478 10.401976 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373735 7.096055 3.443591 16 6 0 -1.518341 7.871263 5.796139 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745693 11.214967 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089185 6.422537 10.051707 22 6 0 0.858098 5.860027 10.892432 23 6 0 2.036347 5.324091 10.351617 24 6 0 2.254303 5.358988 8.967167 25 6 0 1.297607 5.920744 8.135307 26 6 0 0.057075 9.646512 2.764079 27 6 0 1.197641 9.329746 2.026559 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382602 10.608165 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019779 11.711752 6.008369 33 1 0 0.825621 12.483193 3.454281 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951521 4.121465 36 1 0 -2.739454 7.102571 8.976083 37 1 0 -0.985678 6.857080 10.482780 38 1 0 0.698377 5.840211 11.965567 39 1 0 3.167637 4.944051 8.553195 40 1 0 1.457866 5.943452 7.062753 41 1 0 1.969173 8.714699 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551547 0.427777 44 1 0 -0.972226 11.058488 4.867401 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493025 6.482793 3.647102 47 1 0 -2.268687 6.487753 3.597698 48 1 0 -1.344300 7.409092 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887532 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869596 5.494337 2.822014 0.000000 6 N 5.903550 5.169916 6.066635 3.049075 1.349048 7 N 7.600612 5.291524 5.338546 4.400529 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345731 12.620655 13.038711 8.928113 10.060445 10 C 7.186174 5.817387 5.932482 3.982872 2.080086 11 C 6.561671 3.987713 5.025051 3.737052 1.345318 12 C 4.052623 3.007533 5.792422 2.422961 1.441628 13 C 4.016801 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744857 3.805213 5.650134 2.943412 5.023780 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297665 9.523105 4.945674 5.866505 18 C 2.542094 6.307697 8.759632 4.032416 5.282370 19 C 8.185282 11.505860 12.148089 7.894878 9.063125 20 C 3.980492 7.581794 9.431819 4.690864 5.974309 21 C 4.701271 8.664644 10.770023 6.003684 6.946038 22 C 6.075833 9.885870 11.548666 6.882474 7.847683 23 C 6.760517 10.151416 11.123770 6.684769 7.900955 24 C 6.290485 9.250090 9.833365 5.536756 7.061163 25 C 4.973157 7.935803 8.917149 4.407176 6.050389 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845739 3.620655 2.355084 4.944346 5.053953 30 C 6.922778 2.347202 3.613452 4.795263 4.638890 31 C 5.590265 1.356292 4.072519 3.683151 3.632074 32 H 7.976572 6.891711 6.553107 4.702681 3.121996 33 H 6.739743 3.371357 4.819684 4.225097 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209383 10.602738 6.007183 6.785044 37 H 4.427606 8.672813 11.300085 6.506779 7.189640 38 H 6.778053 10.746993 12.588991 7.901557 8.687684 39 H 7.115988 9.694371 9.672138 5.731795 7.401234 40 H 4.910687 7.321578 7.925053 3.572346 5.577223 41 H 6.562664 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016777 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115153 2.312183 6.119313 3.364116 2.073144 45 H 3.468120 3.841210 6.736669 2.722464 2.044616 46 H 4.222896 4.648065 5.540263 2.598877 5.137940 47 H 3.519454 4.381916 6.627881 3.930628 5.937805 48 H 4.645585 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373329 0.000000 9 N 9.058899 11.125145 7.617773 0.000000 10 C 1.321489 1.358154 5.688585 9.811672 0.000000 11 C 2.203812 1.321254 5.611517 11.217237 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270817 4.339004 2.937753 9.936379 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829590 3.157885 10.329806 6.703240 16 C 4.697468 6.389790 1.303871 8.880534 5.955006 17 C 5.975137 7.989157 2.304894 7.760506 7.295627 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127970 10.255595 6.472094 1.163149 8.968489 20 C 5.548390 7.778882 2.454813 5.389979 6.765635 21 C 6.433613 8.692753 3.724314 4.831485 7.614250 22 C 7.146327 9.399248 4.867688 3.508779 8.213948 23 C 7.079894 9.276827 5.075493 2.592391 8.043704 24 C 6.282666 8.422761 4.238721 3.510132 7.240218 25 C 5.466522 7.634843 2.858027 4.833092 6.560851 26 C 3.970473 4.236541 4.396730 11.259697 4.553491 27 C 4.302730 4.256869 5.161151 11.412798 4.605516 28 C 5.370629 4.787565 6.516202 12.722895 5.422539 29 C 6.071518 5.271220 7.188681 13.818818 6.119101 30 C 5.841227 5.250450 6.664542 13.701315 6.079289 31 C 4.860590 4.753970 5.332191 12.487253 5.347587 32 H 2.100277 2.150284 6.310798 9.501753 1.081547 33 H 3.231305 2.149673 6.098005 12.163915 3.146041 34 H 3.220336 4.959855 1.883494 8.088091 4.327519 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837857 8.880972 3.348658 7.721339 8.147739 37 H 6.795192 9.018855 4.065618 5.637398 8.007470 38 H 7.966370 10.206087 5.828412 3.488495 9.005226 39 H 6.557336 8.569939 4.881161 3.491465 7.384999 40 H 5.086976 7.131044 2.510439 5.649563 6.148323 41 H 4.084754 4.315101 4.907274 10.598839 4.391763 42 H 7.009718 5.978372 8.265161 14.817332 6.928557 43 H 6.645919 5.945724 7.426262 14.618494 6.865284 44 H 3.260386 3.971234 4.055447 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135516 3.756952 46 H 5.585001 6.840570 2.961149 9.583720 6.565431 47 H 6.613384 7.834644 3.474053 10.542408 7.680088 48 H 6.031487 6.810634 4.159027 11.274090 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158654 4.731509 4.782190 3.914760 4.692839 18 C 6.609502 4.329695 4.227929 3.662465 4.346791 19 C 10.259319 8.881903 8.854028 8.890793 9.230500 20 C 7.305629 5.296642 5.227192 4.916818 5.465514 21 C 8.280677 6.320716 6.463665 6.130269 6.765419 22 C 9.149053 7.396775 7.524672 7.324617 7.873632 23 C 9.148684 7.595587 7.557667 7.515907 7.905020 24 C 8.275268 6.769647 6.534998 6.570472 6.833005 25 C 7.311267 5.579262 5.285952 5.210502 5.525362 26 C 3.187475 2.502561 1.520227 2.534744 3.002296 27 C 3.547434 3.557401 2.528983 3.631942 3.689082 28 C 4.179704 4.690363 3.804121 4.784725 4.699759 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425914 4.669256 31 C 3.565256 3.092214 2.557169 3.118705 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849640 3.519121 4.804051 5.818808 34 H 4.338190 2.656878 1.921419 2.480037 3.058311 35 H 4.872047 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685115 5.841079 4.953383 5.698570 37 H 8.522915 6.465593 6.754530 6.299393 7.053927 38 H 9.981516 8.251833 8.484836 8.258920 8.859733 39 H 8.529419 7.239260 6.882682 7.046284 7.166815 40 H 6.775852 5.112849 4.579437 4.582291 4.737593 41 H 3.843126 3.799798 2.721869 3.875351 3.838898 42 H 5.323018 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734007 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977932 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032594 2.500855 3.717118 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760262 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525819 12.817243 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742786 7.899972 7.000944 8.754372 7.067411 33 H 5.678763 7.567940 7.152582 11.175948 7.999194 34 H 2.422469 4.141950 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941766 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637900 13.545658 9.826044 44 H 3.364402 5.084667 4.956130 9.801098 6.064944 45 H 2.554751 3.868031 3.482113 8.045064 4.412428 46 H 2.756352 4.800022 4.171413 8.521411 5.053211 47 H 2.703750 4.533902 4.422270 9.434096 5.598107 48 H 3.435149 5.727511 5.398276 10.192251 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970253 9.002734 8.953858 7.854232 6.653597 27 C 8.631963 9.526696 9.276599 8.065698 6.996291 28 C 10.018278 10.911245 10.636136 9.404701 8.362128 29 C 10.782674 11.776743 11.628586 10.451183 9.325323 30 C 10.267712 11.364896 11.380585 10.295881 9.077245 31 C 8.911584 10.035203 10.113273 9.079632 7.826275 32 H 7.823552 8.251847 7.974962 7.226963 6.743134 33 H 9.005246 9.959592 10.014581 9.120709 8.074683 34 H 5.036432 5.925833 5.772512 4.664972 3.476286 35 H 6.797581 8.063923 8.384218 7.524797 6.151430 36 H 2.939956 4.261302 5.278576 5.289402 4.289695 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180953 8.959401 8.577512 7.315504 6.349738 42 H 11.861381 12.843074 12.665591 11.468484 10.366064 43 H 11.001876 12.151921 12.250624 11.211194 9.959056 44 H 7.010623 8.165482 8.485956 7.726764 6.498290 45 H 5.331481 6.429957 6.739189 6.040902 4.859250 46 H 6.417607 7.396498 7.258845 6.092113 4.864797 47 H 6.812395 7.961406 8.093383 7.110749 5.799125 48 H 7.819727 8.912243 8.891407 7.766869 6.490514 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003699 7.075286 33 H 3.018907 3.481525 3.849928 3.845895 3.420911 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273246 9.076818 10.449927 11.100011 10.460137 38 H 9.978305 10.545615 11.931033 12.767679 12.311522 39 H 8.081003 8.106305 9.389806 10.529003 10.516394 40 H 5.844096 6.074368 7.418313 8.428364 8.269206 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466087 5.684562 6.107404 5.411576 46 H 3.330384 3.686414 4.788439 5.494098 5.260593 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286398 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954920 4.911324 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826835 8.702821 8.494182 5.181379 5.218364 37 H 9.080457 8.285094 9.183340 5.565407 6.814440 38 H 10.967214 8.999717 10.797564 6.948131 8.936904 39 H 9.378631 7.280389 9.398012 4.963886 8.061435 40 H 7.076274 6.399094 7.495933 2.707384 5.603932 41 H 3.371094 5.068166 4.058597 3.174318 4.530464 42 H 3.392060 7.764005 4.608198 6.933762 6.070017 43 H 2.137565 7.881414 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694243 3.639104 2.571642 45 H 4.094198 4.606680 3.797306 2.549807 3.052571 46 H 4.261733 7.299520 6.146609 2.623855 3.063630 47 H 4.435729 8.523280 6.748378 3.873243 2.518946 48 H 3.082651 7.767275 5.619038 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325109 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737210 9.999343 7.254182 5.385842 42 H 11.086352 12.184552 13.838425 11.504245 9.449568 43 H 9.710698 11.110898 13.067713 11.483662 9.191339 44 H 5.971067 7.013166 8.966900 8.252872 6.073592 45 H 4.767250 5.424351 7.242423 6.626232 4.571471 46 H 5.816236 6.863621 8.427883 6.311729 3.970332 47 H 5.433843 7.013335 8.901911 7.516222 5.117623 48 H 6.732683 8.112856 9.909472 8.021020 5.636713 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540847 7.162932 6.064429 1.773673 0.000000 46 H 3.524542 6.458495 6.095853 4.759805 4.397126 47 H 4.917697 6.928895 6.018020 4.917782 4.842366 48 H 3.562238 5.191768 4.590870 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371619849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827710149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2238 197. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003226 -0.000002060 2 9 -0.000000454 -0.000001519 -0.000000870 3 9 0.000002334 0.000003048 0.000001454 4 8 0.000000688 0.000000790 0.000000441 5 7 -0.000002019 0.000000611 0.000001013 6 7 -0.000002513 0.000001691 0.000001549 7 7 -0.000002829 0.000002380 0.000002221 8 7 0.000000447 -0.000000946 -0.000000742 9 7 0.000000012 0.000001658 0.000001157 10 6 -0.000002761 0.000002229 0.000002293 11 6 -0.000002639 0.000001275 0.000001515 12 6 -0.000001402 -0.000000269 0.000000092 13 6 0.000000111 -0.000000101 -0.000000106 14 6 0.000000830 -0.000001229 -0.000001119 15 6 0.000002430 -0.000001103 -0.000001329 16 6 0.000000421 -0.000001781 -0.000001201 17 6 -0.000000398 -0.000002786 -0.000001751 18 6 -0.000000044 -0.000001620 -0.000001092 19 6 -0.000000170 0.000001235 0.000000638 20 6 -0.000000059 -0.000000878 -0.000000615 21 6 -0.000000830 -0.000001392 -0.000000664 22 6 -0.000000792 -0.000000738 -0.000000277 23 6 0.000000042 0.000000401 0.000000348 24 6 0.000000748 0.000000942 0.000000523 25 6 0.000000762 0.000000289 -0.000000006 26 6 0.000000573 0.000000314 0.000000056 27 6 0.000001257 0.000001510 0.000000727 28 6 0.000001649 0.000001913 0.000000857 29 6 0.000001275 0.000001197 0.000000475 30 6 0.000000551 0.000000031 -0.000000101 31 6 0.000000264 -0.000000421 -0.000000306 32 1 -0.000003120 0.000003158 0.000002865 33 1 -0.000002324 0.000000893 0.000001132 34 1 0.000000616 0.000000496 0.000000150 35 1 0.000000408 -0.000001995 -0.000001421 36 1 -0.000000815 -0.000003472 -0.000002123 37 1 -0.000001477 -0.000002276 -0.000001139 38 1 -0.000001453 -0.000001094 -0.000000389 39 1 0.000001348 0.000001866 0.000000886 40 1 0.000001350 0.000000658 0.000000113 41 1 0.000001590 0.000002097 0.000001001 42 1 0.000001566 0.000001551 0.000000636 43 1 0.000000271 -0.000000574 -0.000000445 44 1 -0.000001902 -0.000001036 -0.000000211 45 1 -0.000001806 -0.000000709 -0.000000067 46 1 0.000002884 -0.000000342 -0.000000925 47 1 0.000002902 -0.000001902 -0.000001966 48 1 0.000002788 -0.000000821 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003472 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000031 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= 6.50D-11 DEPred=-4.65D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.85677484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -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 0.000015 0.000004 NO Predicted change in Energy=-5.612611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980036 6.701043 2 9 0 -2.023376 10.794029 2.825017 3 9 0 2.453625 9.489743 0.045720 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085632 11.151008 5.101074 6 7 0 2.099158 10.864259 5.943968 7 7 0 2.720118 12.465420 4.470023 8 7 0 -0.528353 7.361666 6.474601 9 7 0 3.815262 4.274205 11.918045 10 6 0 3.051928 11.679427 5.526763 11 6 0 1.474366 12.097745 4.227886 12 6 0 -0.145477 10.401979 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318532 4.368461 15 6 0 -1.373741 7.096060 3.443591 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201463 7.295585 8.058543 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745701 11.214967 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089195 6.422515 10.051705 22 6 0 0.858089 5.860008 10.892430 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254317 5.359017 8.967170 25 6 0 1.297620 5.920771 8.135310 26 6 0 0.057073 9.646512 2.764078 27 6 0 1.197637 9.329742 2.026556 28 6 0 1.341931 9.809626 0.732616 29 6 0 0.382597 10.608160 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143534 32 1 0 4.019782 11.711736 6.008384 33 1 0 0.825643 12.483183 3.454274 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951526 4.121467 36 1 0 -2.739456 7.102568 8.976081 37 1 0 -0.985699 6.857038 10.482777 38 1 0 0.698358 5.840172 11.965563 39 1 0 3.167660 4.944099 8.553200 40 1 0 1.457888 5.943496 7.062757 41 1 0 1.969168 8.714694 2.472973 42 1 0 0.530388 10.966639 -0.887199 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972222 11.058495 4.867396 45 1 0 -0.283424 10.075678 6.173361 46 1 0 -0.493031 6.482797 3.647100 47 1 0 -2.268692 6.487758 3.597701 48 1 0 -1.344309 7.409097 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494343 2.822011 0.000000 6 N 5.903548 5.169919 6.066652 3.049077 1.349048 7 N 7.600617 5.291533 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038711 8.928113 10.060437 10 C 7.186173 5.817394 5.932497 3.982867 2.080086 11 C 6.561679 3.987720 5.025051 3.737043 1.345318 12 C 4.052629 3.007531 5.792423 2.422962 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805212 5.650130 2.943413 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945674 5.866507 18 C 2.542094 6.307699 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148089 7.894878 9.063117 20 C 3.980493 7.581795 9.431818 4.690864 5.974305 21 C 4.701271 8.664652 10.770030 6.003693 6.946050 22 C 6.075833 9.885876 11.548672 6.882481 7.847692 23 C 6.760518 10.151416 11.123769 6.684769 7.900948 24 C 6.290487 9.250083 9.833356 5.536748 7.061139 25 C 4.973159 7.935796 8.917139 4.407165 6.050365 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590267 1.356292 4.072519 3.683150 3.632080 32 H 7.976569 6.891717 6.553127 4.702677 3.121997 33 H 6.739755 3.371367 4.819674 4.225087 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602737 6.007184 6.785046 37 H 4.427605 8.672828 11.300099 6.506793 7.189668 38 H 6.778052 10.747004 12.589002 7.901568 8.687702 39 H 7.115990 9.694359 9.672121 5.731779 7.401198 40 H 4.910690 7.321564 7.925035 3.572323 5.577182 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016784 43 H 7.363400 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312180 6.119311 3.364116 2.073144 45 H 3.468123 3.841206 6.736671 2.722466 2.044615 46 H 4.222893 4.648064 5.540256 2.598878 5.137938 47 H 3.519447 4.381916 6.627877 3.930628 5.937805 48 H 4.645582 3.478846 4.927512 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410617 6.373320 0.000000 9 N 9.058886 11.125123 7.617773 0.000000 10 C 1.321489 1.358154 5.688575 9.811650 0.000000 11 C 2.203812 1.321254 5.611511 11.217223 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157887 10.329809 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975132 7.989157 2.304894 7.760506 7.295622 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127957 10.255575 6.472094 1.163149 8.968468 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433621 8.692762 3.724316 4.831485 7.614256 22 C 7.146332 9.399252 4.867690 3.508778 8.213949 23 C 7.079881 9.276809 5.075494 2.592391 8.043684 24 C 6.282636 8.422723 4.238720 3.510132 7.240178 25 C 5.466490 7.634806 2.858025 4.833092 6.560811 26 C 3.970481 4.236544 4.396730 11.259697 4.553497 27 C 4.302743 4.256872 5.161150 11.412798 4.605526 28 C 5.370645 4.787572 6.516200 12.722895 5.422554 29 C 6.071532 5.271232 7.188680 13.818818 6.119116 30 C 5.841238 5.250463 6.664541 13.701314 6.079303 31 C 4.860598 4.753978 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310785 9.501725 1.081547 33 H 3.231305 2.149673 6.098002 12.163903 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837852 8.880973 3.348658 7.721341 8.147734 37 H 6.795215 9.018882 4.065623 5.637397 8.007494 38 H 7.966385 10.206103 5.828415 3.488495 9.005239 39 H 6.557292 8.569883 4.881159 3.491465 7.384942 40 H 5.086927 7.130988 2.510435 5.649562 6.148265 41 H 4.084767 4.315098 4.907273 10.598838 4.391770 42 H 7.009733 5.978385 8.265160 14.817332 6.928574 43 H 6.645928 5.945738 7.426261 14.618493 6.865297 44 H 3.260385 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840563 2.961152 9.583725 6.565427 47 H 6.613384 7.834642 3.474054 10.542411 7.680086 48 H 6.031492 6.810634 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158658 4.731514 4.782192 3.914760 4.692837 18 C 6.609500 4.329699 4.227930 3.662465 4.346791 19 C 10.259306 8.881903 8.854027 8.890794 9.230503 20 C 7.305624 5.296644 5.227193 4.916818 5.465515 21 C 8.280690 6.320732 6.463674 6.130272 6.765418 22 C 9.149060 7.396787 7.524680 7.324619 7.873632 23 C 9.148673 7.595588 7.557667 7.515908 7.905023 24 C 8.275239 6.769636 6.534990 6.570471 6.833011 25 C 7.311238 5.579249 5.285943 5.210500 5.525368 26 C 3.187476 2.502562 1.520227 2.534744 3.002294 27 C 3.547432 3.557402 2.528983 3.631941 3.689079 28 C 4.179706 4.690365 3.804121 4.784724 4.699756 29 C 4.498680 5.047431 4.346545 5.135824 5.140764 30 C 4.214220 4.366170 3.844328 4.425913 4.669253 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591204 7.548027 33 H 1.080685 2.849640 3.519117 4.804052 5.818806 34 H 4.338181 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077961 5.685121 5.841081 4.953382 5.698567 37 H 8.522945 6.465621 6.754546 6.299399 7.053924 38 H 9.981535 8.251853 8.484848 8.258924 8.859732 39 H 8.529374 7.239239 6.882669 7.046281 7.166823 40 H 6.775806 5.112823 4.579419 4.582287 4.737603 41 H 3.843121 3.799800 2.721869 3.875350 3.838895 42 H 5.323025 6.092463 5.430839 6.189787 6.112514 43 H 4.883195 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977926 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717385 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525819 12.817242 9.498397 30 C 5.864122 8.199845 7.934001 12.646730 9.046243 31 C 4.513044 6.827970 6.574228 11.410094 7.713690 32 H 6.742779 7.899964 7.000932 8.754345 7.067393 33 H 5.678766 7.567948 7.152584 11.175938 7.999191 34 H 2.422469 4.141951 3.118420 7.024999 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364408 5.084677 4.956138 9.801100 6.064949 45 H 2.554751 3.868036 3.482117 8.045067 4.412432 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533897 4.422268 9.434099 5.598107 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970261 9.002741 8.953858 7.854225 6.653588 27 C 8.631971 9.526703 9.276598 8.065689 6.996282 28 C 10.018286 10.911251 10.636135 9.404692 8.362119 29 C 10.782682 11.776750 11.628586 10.451174 9.325314 30 C 10.267720 11.364903 11.380585 10.295874 9.077237 31 C 8.911592 10.035210 10.113273 9.079625 7.826267 32 H 7.823554 8.251844 7.974937 7.226916 6.743090 33 H 9.005261 9.959602 10.014573 9.120684 8.074659 34 H 5.036439 5.925839 5.772512 4.664964 3.476277 35 H 6.797584 8.063925 8.384218 7.524795 6.151428 36 H 2.939953 4.261300 5.278578 5.289406 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315495 6.349728 42 H 11.861389 12.843081 12.665591 11.468475 10.366055 43 H 11.001884 12.151928 12.250624 11.211186 9.959049 44 H 7.010642 8.165497 8.485960 7.726755 6.498281 45 H 5.331498 6.429972 6.739192 6.040893 4.859238 46 H 6.417607 7.396499 7.258850 6.092121 4.864806 47 H 6.812388 7.961401 8.093385 7.110757 5.799134 48 H 7.819728 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430779 6.214711 7.003717 7.075301 33 H 3.018904 3.481516 3.849920 3.845893 3.420915 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008007 5.060574 4.100381 36 H 7.271947 8.291978 9.588566 10.018196 9.197052 37 H 8.273262 9.076833 10.449941 11.100026 10.460152 38 H 9.978316 10.545626 11.931045 12.767690 12.311534 39 H 8.080988 8.106290 9.389790 10.528989 10.516380 40 H 5.844079 6.074349 7.418295 8.428347 8.269191 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686409 4.788433 5.494092 5.260589 47 H 4.010216 4.749821 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429092 4.954910 4.911315 0.000000 35 H 2.820579 7.100366 4.726622 3.485011 0.000000 36 H 7.826837 8.702813 8.494192 5.181381 5.218363 37 H 9.080472 8.285115 9.183372 5.565420 6.814446 38 H 10.967225 8.999727 10.797584 6.948140 8.936907 39 H 9.378617 7.280323 9.397972 4.963873 8.061431 40 H 7.076258 6.399031 7.495892 2.707361 5.603928 41 H 3.371094 5.068176 4.058585 3.174318 4.530463 42 H 3.392060 7.764026 4.608196 6.933762 6.070016 43 H 2.137565 7.881429 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694247 3.639105 2.571644 45 H 4.094196 4.606679 3.797307 2.549808 3.052566 46 H 4.261730 7.299517 6.146602 2.623858 3.063630 47 H 4.435728 8.523277 6.748378 3.873245 2.518947 48 H 3.082649 7.767279 5.619036 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962364 2.478616 0.000000 41 H 8.189048 8.737224 9.999354 7.254166 5.385821 42 H 11.086352 12.184568 13.838437 11.504230 9.449551 43 H 9.710699 11.110913 13.067725 11.483649 9.191325 44 H 5.971078 7.013196 8.966922 8.252855 6.073571 45 H 4.767255 5.424380 7.242445 6.626215 4.571446 46 H 5.816235 6.863619 8.427882 6.311740 3.970346 47 H 5.433837 7.013324 8.901903 7.516235 5.117640 48 H 6.732680 8.112855 9.909472 8.021027 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503274 0.000000 45 H 4.540850 7.162933 6.064426 1.773673 0.000000 46 H 3.524537 6.458489 6.095849 4.759807 4.397127 47 H 4.917694 6.928892 6.018019 4.917784 4.842364 48 H 3.562237 5.191764 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371862391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827952828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2251 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000003227 -0.000002078 2 9 -0.000000483 -0.000001525 -0.000000917 3 9 0.000002310 0.000003060 0.000001454 4 8 0.000000657 0.000000885 0.000000330 5 7 -0.000002172 0.000000781 0.000001091 6 7 -0.000002292 0.000001245 0.000001429 7 7 -0.000002887 0.000002296 0.000002334 8 7 0.000000422 -0.000001033 -0.000000750 9 7 -0.000000079 0.000001734 0.000001076 10 6 -0.000002914 0.000002601 0.000002253 11 6 -0.000002327 0.000001255 0.000001406 12 6 -0.000001539 -0.000000407 0.000000171 13 6 0.000000265 -0.000000100 -0.000000111 14 6 0.000000808 -0.000001364 -0.000001009 15 6 0.000002475 -0.000001045 -0.000001290 16 6 0.000000376 -0.000001658 -0.000001246 17 6 -0.000000512 -0.000002836 -0.000001739 18 6 -0.000000015 -0.000001523 -0.000001055 19 6 0.000000183 0.000000988 0.000000941 20 6 -0.000000032 -0.000000915 -0.000000505 21 6 -0.000000863 -0.000001327 -0.000000752 22 6 -0.000000891 -0.000000673 -0.000000255 23 6 -0.000000126 0.000000506 0.000000268 24 6 0.000000751 0.000000947 0.000000320 25 6 0.000000704 0.000000262 -0.000000020 26 6 0.000000591 0.000000374 0.000000112 27 6 0.000001349 0.000001513 0.000000632 28 6 0.000001636 0.000001912 0.000000890 29 6 0.000001286 0.000001206 0.000000481 30 6 0.000000597 0.000000021 -0.000000152 31 6 0.000000225 -0.000000346 -0.000000302 32 1 -0.000003187 0.000003145 0.000002836 33 1 -0.000002363 0.000000858 0.000001126 34 1 0.000000529 0.000000494 0.000000228 35 1 0.000000399 -0.000001995 -0.000001424 36 1 -0.000000784 -0.000003506 -0.000002109 37 1 -0.000001457 -0.000002234 -0.000001139 38 1 -0.000001426 -0.000001070 -0.000000332 39 1 0.000001375 0.000001807 0.000000889 40 1 0.000001337 0.000000636 0.000000092 41 1 0.000001581 0.000002097 0.000001001 42 1 0.000001558 0.000001545 0.000000652 43 1 0.000000269 -0.000000579 -0.000000452 44 1 -0.000001898 -0.000001032 -0.000000241 45 1 -0.000001796 -0.000000689 0.000000014 46 1 0.000002866 -0.000000341 -0.000000931 47 1 0.000002895 -0.000001912 -0.000001976 48 1 0.000002789 -0.000000831 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000040 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= -4.91D-11 DEPred=-5.61D-12 R= 8.75D+00 Trust test= 8.75D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.54895914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 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R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.213266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980038 6.701042 2 9 0 -2.023377 10.794021 2.825016 3 9 0 2.453637 9.489759 0.045728 4 8 0 1.048729 8.394752 4.496552 5 7 0 1.085626 11.151010 5.101072 6 7 0 2.099160 10.864260 5.943956 7 7 0 2.720095 12.465441 4.470023 8 7 0 -0.528353 7.361658 6.474599 9 7 0 3.815257 4.274196 11.918044 10 6 0 3.051920 11.679442 5.526753 11 6 0 1.474346 12.097758 4.227891 12 6 0 -0.145480 10.401974 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373732 7.096053 3.443589 16 6 0 -1.518341 7.871260 5.796137 17 6 0 -2.201461 7.295588 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017580 4.745693 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089178 6.422549 10.051707 22 6 0 0.858105 5.860040 10.892433 23 6 0 2.036347 5.324090 10.351616 24 6 0 2.254296 5.358974 8.967165 25 6 0 1.297601 5.920731 8.135305 26 6 0 0.057076 9.646512 2.764079 27 6 0 1.197643 9.329748 2.026560 28 6 0 1.341940 9.809637 0.732622 29 6 0 0.382604 10.608168 0.125783 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019777 11.711754 6.008368 33 1 0 0.825614 12.483197 3.454287 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951518 4.121463 36 1 0 -2.739452 7.102573 8.976083 37 1 0 -0.985667 6.857104 10.482781 38 1 0 0.698389 5.840234 11.965568 39 1 0 3.167625 4.944026 8.553193 40 1 0 1.457854 5.943429 7.062750 41 1 0 1.969176 8.714702 2.472978 42 1 0 0.530397 10.966650 -0.887192 43 1 0 -1.543315 11.551547 0.427778 44 1 0 -0.972228 11.058485 4.867401 45 1 0 -0.283422 10.075671 6.173364 46 1 0 -0.493023 6.482791 3.647102 47 1 0 -2.268684 6.487750 3.597695 48 1 0 -1.344297 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494334 2.822014 0.000000 6 N 5.903548 5.169915 6.066629 3.049074 1.349048 7 N 7.600610 5.291523 5.338545 4.400532 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060445 10 C 7.186172 5.817387 5.932477 3.982873 2.080086 11 C 6.561667 3.987712 5.025052 3.737055 1.345318 12 C 4.052620 3.007533 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744858 3.805213 5.650137 2.943411 5.023780 16 C 1.736077 4.198233 7.173796 2.924519 4.245057 17 C 1.715362 6.297663 9.523105 4.945673 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282368 19 C 8.185281 11.505859 12.148089 7.894878 9.063125 20 C 3.980492 7.581793 9.431819 4.690863 5.974308 21 C 4.701271 8.664639 10.770019 6.003679 6.946027 22 C 6.075833 9.885865 11.548662 6.882470 7.847674 23 C 6.760517 10.151415 11.123770 6.684768 7.900954 24 C 6.290484 9.250093 9.833369 5.536760 7.061171 25 C 4.973157 7.935807 8.917154 4.407181 6.050399 26 C 5.253349 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845739 3.620655 2.355084 4.944346 5.053951 30 C 6.922777 2.347202 3.613452 4.795263 4.638888 31 C 5.590264 1.356291 4.072519 3.683151 3.632073 32 H 7.976571 6.891710 6.553100 4.702682 3.121996 33 H 6.739739 3.371356 4.819689 4.225102 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209382 10.602739 6.007183 6.785040 37 H 4.427606 8.672804 11.300077 6.506770 7.189622 38 H 6.778053 10.746986 12.588984 7.901551 8.687669 39 H 7.115987 9.694377 9.672146 5.731802 7.401250 40 H 4.910685 7.321585 7.925064 3.572357 5.577242 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016775 43 H 7.363397 2.559503 4.513596 5.765325 5.376936 44 H 4.115150 2.312183 6.119312 3.364116 2.073144 45 H 3.468117 3.841211 6.736668 2.722464 2.044616 46 H 4.222897 4.648066 5.540266 2.598877 5.137940 47 H 3.519457 4.381915 6.627884 3.930628 5.937805 48 H 4.645587 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373331 0.000000 9 N 9.058899 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688587 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217238 2.085850 12 C 2.428253 3.594440 3.341835 9.957996 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989154 2.304894 7.760505 7.295625 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127971 10.255598 6.472093 1.163149 8.968491 20 C 5.548389 7.778882 2.454813 5.389979 6.765636 21 C 6.433602 8.692742 3.724313 4.831485 7.614239 22 C 7.146318 9.399239 4.867687 3.508779 8.213939 23 C 7.079894 9.276829 5.075493 2.592392 8.043705 24 C 6.282677 8.422775 4.238722 3.510132 7.240231 25 C 5.466534 7.634856 2.858028 4.833092 6.560864 26 C 3.970470 4.236541 4.396730 11.259696 4.553489 27 C 4.302725 4.256870 5.161152 11.412798 4.605513 28 C 5.370624 4.787564 6.516202 12.722895 5.422536 29 C 6.071514 5.271219 7.188681 13.818818 6.119097 30 C 5.841224 5.250449 6.664542 13.701314 6.079287 31 C 4.860588 4.753969 5.332191 12.487253 5.347585 32 H 2.100277 2.150284 6.310799 9.501756 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146041 34 H 3.220335 4.959858 1.883494 8.088090 4.327521 35 H 5.083679 6.091978 3.317925 10.926096 6.120786 36 H 6.837855 8.880969 3.348658 7.721338 8.147736 37 H 6.795173 9.018835 4.065616 5.637398 8.007450 38 H 7.966355 10.206071 5.828411 3.488495 9.005210 39 H 6.557355 8.569962 4.881163 3.491464 7.385022 40 H 5.086998 7.131068 2.510441 5.649563 6.148348 41 H 4.084749 4.315103 4.907275 10.598839 4.391760 42 H 7.009713 5.978370 8.265161 14.817332 6.928553 43 H 6.645916 5.945722 7.426262 14.618493 6.865281 44 H 3.260386 3.971233 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756953 46 H 5.584999 6.840573 2.961148 9.583718 6.565432 47 H 6.613383 7.834646 3.474054 10.542409 7.680089 48 H 6.031485 6.810635 4.159026 11.274088 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158651 4.731506 4.782189 3.914761 4.692841 18 C 6.609501 4.329693 4.227928 3.662465 4.346791 19 C 10.259320 8.881902 8.854027 8.890793 9.230499 20 C 7.305629 5.296640 5.227192 4.916818 5.465514 21 C 8.280666 6.320707 6.463659 6.130267 6.765420 22 C 9.149043 7.396767 7.524668 7.324615 7.873633 23 C 9.148685 7.595586 7.557666 7.515906 7.905019 24 C 8.275279 6.769653 6.535001 6.570473 6.833003 25 C 7.311278 5.579269 5.285956 5.210503 5.525360 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179705 4.690362 3.804121 4.784726 4.699761 29 C 4.498674 5.047430 4.346545 5.135826 5.140770 30 C 4.214212 4.366170 3.844328 4.425915 4.669258 31 C 3.565256 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519123 4.804053 5.818811 34 H 4.338193 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685111 5.841078 4.953383 5.698572 37 H 8.522896 6.465578 6.754521 6.299390 7.053928 38 H 9.981501 8.251822 8.484830 8.258918 8.859735 39 H 8.529437 7.239270 6.882689 7.046286 7.166812 40 H 6.775873 5.112863 4.579447 4.582293 4.737589 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323018 6.092461 5.430840 6.189789 6.112520 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742787 7.899971 7.000944 8.754375 7.067412 33 H 5.678763 7.567936 7.152580 11.175949 7.999193 34 H 2.422469 4.141950 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364401 5.084663 4.956128 9.801097 6.064942 45 H 2.554750 3.868028 3.482111 8.045063 4.412426 46 H 2.756352 4.800023 4.171413 8.521409 5.053211 47 H 2.703750 4.533905 4.422271 9.434097 5.598108 48 H 3.435150 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953857 7.854236 6.653602 27 C 8.631958 9.526692 9.276598 8.065702 6.996296 28 C 10.018274 10.911240 10.636135 9.404705 8.362133 29 C 10.782669 11.776739 11.628586 10.451187 9.325328 30 C 10.267707 11.364891 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113272 9.079635 7.826279 32 H 7.823541 8.251838 7.974964 7.226978 6.743149 33 H 9.005235 9.959583 10.014582 9.120719 8.074694 34 H 5.036427 5.925829 5.772511 4.664975 3.476291 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577511 7.315509 6.349743 42 H 11.861376 12.843069 12.665591 11.468488 10.366068 43 H 11.001870 12.151916 12.250623 11.211197 9.959060 44 H 7.010614 8.165474 8.485955 7.726768 6.498296 45 H 5.331471 6.429949 6.739187 6.040908 4.859257 46 H 6.417608 7.396499 7.258844 6.092110 4.864794 47 H 6.812399 7.961409 8.093383 7.110746 5.799122 48 H 7.819728 8.912243 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522104 5.430762 6.214688 7.003694 7.075283 33 H 3.018911 3.481530 3.849932 3.845898 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273237 9.076810 10.449918 11.100002 10.460128 38 H 9.978298 10.545608 11.931027 12.767672 12.311515 39 H 8.081010 8.106313 9.389814 10.529011 10.516401 40 H 5.844106 6.074379 7.418323 8.428373 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330385 3.686417 4.788442 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384305 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954921 4.911328 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826834 8.702819 8.494178 5.181379 5.218364 37 H 9.080448 8.285074 9.183321 5.565399 6.814436 38 H 10.967207 8.999701 10.797549 6.948125 8.936901 39 H 9.378637 7.280415 9.398029 4.963893 8.061437 40 H 7.076282 6.399121 7.495953 2.707395 5.603935 41 H 3.371094 5.068162 4.058602 3.174319 4.530464 42 H 3.392060 7.764000 4.608200 6.933762 6.070017 43 H 2.137565 7.881411 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797305 2.549807 3.052572 46 H 4.261735 7.299520 6.146613 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082652 7.767274 5.619041 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999337 7.254191 5.385853 42 H 11.086352 12.184543 13.838418 11.504253 9.449577 43 H 9.710697 11.110889 13.067706 11.483669 9.191347 44 H 5.971063 7.013150 8.966889 8.252882 6.073604 45 H 4.767246 5.424334 7.242411 6.626242 4.571485 46 H 5.816237 6.863623 8.427884 6.311725 3.970326 47 H 5.433846 7.013342 8.901916 7.516216 5.117615 48 H 6.732685 8.112857 9.909472 8.021017 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503277 0.000000 45 H 4.540846 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458498 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018020 4.917781 4.842366 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372197830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828288092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000022 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1352 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3334 924. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000301 -0.000003221 -0.000002059 2 9 -0.000000466 -0.000001511 -0.000000866 3 9 0.000002340 0.000003044 0.000001460 4 8 0.000000717 0.000000783 0.000000463 5 7 -0.000002092 0.000000660 0.000000971 6 7 -0.000002452 0.000001681 0.000001690 7 7 -0.000002921 0.000002325 0.000002283 8 7 0.000000451 -0.000000925 -0.000000807 9 7 0.000000026 0.000001641 0.000001171 10 6 -0.000002709 0.000002255 0.000002192 11 6 -0.000002570 0.000001328 0.000001423 12 6 -0.000001410 -0.000000266 0.000000076 13 6 0.000000021 -0.000000137 -0.000000104 14 6 0.000000844 -0.000001190 -0.000001116 15 6 0.000002409 -0.000001119 -0.000001344 16 6 0.000000396 -0.000001785 -0.000001236 17 6 -0.000000370 -0.000002780 -0.000001765 18 6 -0.000000060 -0.000001659 -0.000000978 19 6 -0.000000189 0.000001260 0.000000623 20 6 -0.000000059 -0.000000863 -0.000000661 21 6 -0.000000813 -0.000001410 -0.000000659 22 6 -0.000000821 -0.000000725 -0.000000264 23 6 0.000000058 0.000000389 0.000000326 24 6 0.000000752 0.000000936 0.000000535 25 6 0.000000749 0.000000308 0.000000011 26 6 0.000000595 0.000000294 0.000000048 27 6 0.000001249 0.000001502 0.000000739 28 6 0.000001631 0.000001935 0.000000829 29 6 0.000001283 0.000001182 0.000000490 30 6 0.000000545 0.000000031 -0.000000088 31 6 0.000000267 -0.000000413 -0.000000346 32 1 -0.000003132 0.000003142 0.000002879 33 1 -0.000002314 0.000000889 0.000001163 34 1 0.000000629 0.000000496 0.000000125 35 1 0.000000426 -0.000002005 -0.000001416 36 1 -0.000000830 -0.000003463 -0.000002124 37 1 -0.000001474 -0.000002283 -0.000001132 38 1 -0.000001446 -0.000001096 -0.000000391 39 1 0.000001347 0.000001866 0.000000889 40 1 0.000001358 0.000000651 0.000000113 41 1 0.000001596 0.000002092 0.000001007 42 1 0.000001568 0.000001551 0.000000637 43 1 0.000000272 -0.000000575 -0.000000440 44 1 -0.000001896 -0.000001036 -0.000000187 45 1 -0.000001800 -0.000000719 -0.000000065 46 1 0.000002895 -0.000000345 -0.000000923 47 1 0.000002912 -0.000001894 -0.000001963 48 1 0.000002789 -0.000000819 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000034 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= 7.14D-11 DEPred=-1.21D-11 R=-5.88D+00 Trust test=-5.88D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.42379363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 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0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.673002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023376 10.794026 2.825017 3 9 0 2.453628 9.489747 0.045722 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101074 6 7 0 2.099157 10.864259 5.943966 7 7 0 2.720113 12.465424 4.470024 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274202 11.918044 10 6 0 3.051926 11.679431 5.526761 11 6 0 1.474362 12.097748 4.227888 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017583 4.745698 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422523 10.051706 22 6 0 0.858093 5.860015 10.892431 23 6 0 2.036350 5.324094 10.351617 24 6 0 2.254312 5.359007 8.967168 25 6 0 1.297615 5.920761 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711740 6.008382 33 1 0 0.825637 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244081 8.951524 4.121466 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698366 5.840187 11.965564 39 1 0 3.167652 4.944082 8.553197 40 1 0 1.457880 5.943480 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867397 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493029 6.482796 3.647100 47 1 0 -2.268690 6.487756 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869599 5.494341 2.822012 0.000000 6 N 5.903546 5.169919 6.066647 3.049077 1.349048 7 N 7.600614 5.291531 5.338550 4.400522 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928113 10.060439 10 C 7.186171 5.817393 5.932492 3.982868 2.080086 11 C 6.561675 3.987720 5.025051 3.737046 1.345318 12 C 4.052626 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945674 5.866505 18 C 2.542094 6.307698 8.759632 4.032416 5.282367 19 C 8.185282 11.505859 12.148088 7.894878 9.063119 20 C 3.980493 7.581794 9.431818 4.690863 5.974306 21 C 4.701271 8.664649 10.770027 6.003689 6.946045 22 C 6.075833 9.885874 11.548669 6.882479 7.847688 23 C 6.760518 10.151416 11.123769 6.684769 7.900949 24 C 6.290486 9.250086 9.833358 5.536751 7.061147 25 C 4.973159 7.935799 8.917142 4.407169 6.050372 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976567 6.891716 6.553121 4.702678 3.121997 33 H 6.739751 3.371366 4.819677 4.225091 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602737 6.007184 6.785043 37 H 4.427606 8.672823 11.300094 6.506788 7.189657 38 H 6.778053 10.747000 12.588997 7.901564 8.687694 39 H 7.115989 9.694364 9.672127 5.731785 7.401211 40 H 4.910689 7.321569 7.925041 3.572331 5.577196 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376942 44 H 4.115161 2.312181 6.119311 3.364116 2.073144 45 H 3.468120 3.841207 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598877 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478847 4.927513 3.332809 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058889 11.125128 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811655 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687489 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975130 7.989154 2.304894 7.760506 7.295621 18 C 5.184261 7.302427 1.376093 6.856753 6.486257 19 C 8.127960 10.255579 6.472094 1.163149 8.968472 20 C 5.548381 7.778872 2.454813 5.389979 6.765624 21 C 6.433616 8.692756 3.724316 4.831485 7.614250 22 C 7.146328 9.399248 4.867690 3.508779 8.213946 23 C 7.079884 9.276813 5.075494 2.592391 8.043688 24 C 6.282645 8.422734 4.238721 3.510132 7.240189 25 C 5.466500 7.634817 2.858026 4.833092 6.560823 26 C 3.970479 4.236544 4.396730 11.259697 4.553496 27 C 4.302740 4.256871 5.161150 11.412798 4.605523 28 C 5.370641 4.787571 6.516201 12.722894 5.422550 29 C 6.071529 5.271229 7.188680 13.818817 6.119113 30 C 5.841235 5.250460 6.664542 13.701314 6.079300 31 C 4.860596 4.753977 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310787 9.501731 1.081547 33 H 3.231305 2.149673 6.098003 12.163906 3.146042 34 H 3.220333 4.959846 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837850 8.880970 3.348658 7.721341 8.147732 37 H 6.795204 9.018870 4.065621 5.637397 8.007482 38 H 7.966377 10.206094 5.828414 3.488495 9.005231 39 H 6.557307 8.569901 4.881160 3.491465 7.384960 40 H 5.086943 7.131006 2.510436 5.649563 6.148283 41 H 4.084764 4.315099 4.907273 10.598838 4.391767 42 H 7.009729 5.978382 8.265160 14.817331 6.928570 43 H 6.645926 5.945736 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840565 2.961151 9.583723 6.565428 47 H 6.613384 7.834643 3.474054 10.542410 7.680086 48 H 6.031491 6.810635 4.159028 11.274093 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731511 4.782191 3.914760 4.692838 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259309 8.881903 8.854027 8.890794 9.230502 20 C 7.305624 5.296643 5.227193 4.916818 5.465515 21 C 8.280684 6.320726 6.463670 6.130271 6.765419 22 C 9.149056 7.396783 7.524677 7.324619 7.873633 23 C 9.148676 7.595588 7.557667 7.515908 7.905022 24 C 8.275248 6.769640 6.534993 6.570471 6.833009 25 C 7.311247 5.579254 5.285946 5.210501 5.525366 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214219 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522933 6.465611 6.754540 6.299397 7.053925 38 H 9.981527 8.251846 8.484844 8.258923 8.859732 39 H 8.529389 7.239247 6.882674 7.046282 7.166820 40 H 6.775822 5.112833 4.579425 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112515 43 H 4.883193 5.049011 4.694394 5.099569 5.382868 44 H 2.734008 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206151 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899963 7.000933 8.754350 7.067396 33 H 5.678766 7.567944 7.152583 11.175941 7.999191 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084674 4.956136 9.801101 6.064948 45 H 2.554750 3.868033 3.482116 8.045067 4.412431 46 H 2.756353 4.800022 4.171414 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953858 7.854227 6.653591 27 C 8.631968 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911249 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823549 8.251841 7.974942 7.226929 6.743102 33 H 9.005255 9.959597 10.014575 9.120692 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577511 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001881 12.151926 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726759 6.498285 45 H 5.331492 6.429967 6.739192 6.040897 4.859243 46 H 6.417607 7.396499 7.258848 6.092118 4.864803 47 H 6.812391 7.961403 8.093384 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003713 7.075298 33 H 3.018906 3.481519 3.849923 3.845895 3.420916 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449936 11.100021 10.460147 38 H 9.978312 10.545622 11.931040 12.767686 12.311529 39 H 8.080993 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973352 4.161866 0.000000 34 H 4.429092 4.954912 4.911318 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826836 8.702812 8.494188 5.181380 5.218363 37 H 9.080467 8.285103 9.183360 5.565415 6.814444 38 H 10.967221 8.999719 10.797576 6.948136 8.936906 39 H 9.378622 7.280343 9.397985 4.963877 8.061433 40 H 7.076264 6.399051 7.495906 2.707369 5.603930 41 H 3.371094 5.068172 4.058589 3.174318 4.530463 42 H 3.392060 7.764021 4.608198 6.933762 6.070016 43 H 2.137565 7.881426 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748379 3.873245 2.518946 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189048 8.737219 9.999350 7.254171 5.385828 42 H 11.086352 12.184562 13.838433 11.504235 9.449557 43 H 9.710698 11.110908 13.067721 11.483653 9.191330 44 H 5.971073 7.013186 8.966915 8.252862 6.073579 45 H 4.767251 5.424370 7.242438 6.626222 4.571456 46 H 5.816236 6.863620 8.427883 6.311736 3.970341 47 H 5.433840 7.013328 8.901906 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928893 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372017551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828107962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000017 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3027 2458. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000003225 -0.000002089 2 9 -0.000000479 -0.000001528 -0.000000914 3 9 0.000002301 0.000003059 0.000001461 4 8 0.000000677 0.000000901 0.000000326 5 7 -0.000002269 0.000000914 0.000000977 6 7 -0.000002143 0.000001154 0.000001564 7 7 -0.000003063 0.000002251 0.000002295 8 7 0.000000453 -0.000001042 -0.000000758 9 7 -0.000000021 0.000001700 0.000001128 10 6 -0.000002938 0.000002623 0.000002245 11 6 -0.000002154 0.000001315 0.000001354 12 6 -0.000001591 -0.000000483 0.000000162 13 6 0.000000256 -0.000000101 -0.000000098 14 6 0.000000820 -0.000001366 -0.000000983 15 6 0.000002476 -0.000001053 -0.000001292 16 6 0.000000301 -0.000001634 -0.000001260 17 6 -0.000000472 -0.000002841 -0.000001778 18 6 -0.000000048 -0.000001535 -0.000000971 19 6 -0.000000049 0.000001122 0.000000737 20 6 -0.000000034 -0.000000900 -0.000000544 21 6 -0.000000828 -0.000001351 -0.000000712 22 6 -0.000000779 -0.000000723 -0.000000291 23 6 -0.000000063 0.000000473 0.000000322 24 6 0.000000739 0.000000937 0.000000447 25 6 0.000000746 0.000000237 0.000000016 26 6 0.000000595 0.000000374 0.000000117 27 6 0.000001374 0.000001507 0.000000612 28 6 0.000001628 0.000001921 0.000000880 29 6 0.000001293 0.000001196 0.000000489 30 6 0.000000607 0.000000020 -0.000000158 31 6 0.000000198 -0.000000320 -0.000000313 32 1 -0.000003186 0.000003138 0.000002847 33 1 -0.000002344 0.000000830 0.000001171 34 1 0.000000518 0.000000485 0.000000241 35 1 0.000000400 -0.000001992 -0.000001427 36 1 -0.000000787 -0.000003506 -0.000002107 37 1 -0.000001476 -0.000002232 -0.000001140 38 1 -0.000001439 -0.000001068 -0.000000370 39 1 0.000001345 0.000001831 0.000000887 40 1 0.000001337 0.000000644 0.000000078 41 1 0.000001579 0.000002096 0.000001003 42 1 0.000001556 0.000001544 0.000000657 43 1 0.000000271 -0.000000581 -0.000000449 44 1 -0.000001905 -0.000001019 -0.000000241 45 1 -0.000001787 -0.000000697 0.000000029 46 1 0.000002866 -0.000000340 -0.000000931 47 1 0.000002896 -0.000001910 -0.000001974 48 1 0.000002789 -0.000000828 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001451 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 0.000000038 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= -4.68D-11 DEPred=-7.67D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.74055530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.342161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023376 10.794021 2.825016 3 9 0 2.453638 9.489759 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085625 11.151011 5.101071 6 7 0 2.099161 10.864263 5.943953 7 7 0 2.720092 12.465445 4.470019 8 7 0 -0.528353 7.361658 6.474600 9 7 0 3.815255 4.274192 11.918043 10 6 0 3.051919 11.679446 5.526749 11 6 0 1.474343 12.097760 4.227889 12 6 0 -0.145479 10.401974 5.141276 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318525 4.368459 15 6 0 -1.373731 7.096052 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017578 4.745689 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089178 6.422549 10.051708 22 6 0 0.858104 5.860039 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254295 5.358972 8.967165 25 6 0 1.297600 5.920729 8.135306 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329748 2.026561 28 6 0 1.341941 9.809637 0.732623 29 6 0 0.382605 10.608168 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019776 11.711760 6.008363 33 1 0 0.825609 12.483198 3.454286 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951517 4.121463 36 1 0 -2.739452 7.102575 8.976084 37 1 0 -0.985666 6.857105 10.482782 38 1 0 0.698389 5.840233 11.965569 39 1 0 3.167624 4.944023 8.553192 40 1 0 1.457853 5.943427 7.062750 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530398 10.966650 -0.887192 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972229 11.058484 4.867402 45 1 0 -0.283420 10.075671 6.173364 46 1 0 -0.493022 6.482791 3.647103 47 1 0 -2.268683 6.487750 3.597696 48 1 0 -1.344295 7.409090 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410552 3.869594 5.494333 2.822015 0.000000 6 N 5.903549 5.169914 6.066627 3.049075 1.349048 7 N 7.600609 5.291520 5.338543 4.400534 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620655 13.038711 8.928113 10.060449 10 C 7.186172 5.817385 5.932474 3.982874 2.080086 11 C 6.561666 3.987710 5.025052 3.737057 1.345318 12 C 4.052618 3.007533 5.792421 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744859 3.805213 5.650137 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148089 7.894878 9.063129 20 C 3.980492 7.581793 9.431819 4.690863 5.974311 21 C 4.701271 8.664639 10.770019 6.003679 6.946029 22 C 6.075833 9.885865 11.548662 6.882470 7.847677 23 C 6.760517 10.151415 11.123770 6.684769 7.900958 24 C 6.290484 9.250094 9.833370 5.536761 7.061175 25 C 4.973157 7.935807 8.917155 4.407181 6.050402 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356292 4.072519 3.683151 3.632072 32 H 7.976572 6.891708 6.553096 4.702683 3.121996 33 H 6.739736 3.371353 4.819690 4.225103 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451844 7.209381 10.602739 6.007182 6.785040 37 H 4.427606 8.672804 11.300077 6.506770 7.189624 38 H 6.778054 10.746987 12.588984 7.901551 8.687672 39 H 7.115987 9.694378 9.672147 5.731803 7.401254 40 H 4.910685 7.321585 7.925064 3.572358 5.577246 41 H 6.562664 4.515304 2.593638 2.245983 3.690953 42 H 8.884602 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115147 2.312183 6.119313 3.364116 2.073144 45 H 3.468117 3.841212 6.736667 2.722464 2.044616 46 H 4.222898 4.648066 5.540267 2.598876 5.137941 47 H 3.519458 4.381915 6.627884 3.930627 5.937805 48 H 4.645588 3.478849 4.927517 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410629 6.373334 0.000000 9 N 9.058905 11.125155 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811683 0.000000 11 C 2.203812 1.321254 5.611520 11.217244 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339005 2.937753 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329803 6.703240 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975137 7.989155 2.304894 7.760505 7.295627 18 C 5.184271 7.302435 1.376093 6.856753 6.486269 19 C 8.127977 10.255605 6.472093 1.163149 8.968499 20 C 5.548394 7.778886 2.454813 5.389979 6.765641 21 C 6.433607 8.692746 3.724313 4.831485 7.614244 22 C 7.146323 9.399244 4.867687 3.508779 8.213945 23 C 7.079900 9.276836 5.075493 2.592391 8.043713 24 C 6.282683 8.422782 4.238722 3.510132 7.240239 25 C 5.466539 7.634862 2.858028 4.833092 6.560871 26 C 3.970469 4.236540 4.396731 11.259697 4.553487 27 C 4.302723 4.256869 5.161152 11.412798 4.605511 28 C 5.370622 4.787562 6.516202 12.722895 5.422532 29 C 6.071511 5.271215 7.188681 13.818818 6.119093 30 C 5.841222 5.250445 6.664542 13.701314 6.079283 31 C 4.860586 4.753966 5.332191 12.487253 5.347582 32 H 2.100277 2.150284 6.310803 9.501766 1.081547 33 H 3.231305 2.149673 6.098007 12.163920 3.146041 34 H 3.220337 4.959861 1.883495 8.088090 4.327524 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837857 8.880969 3.348658 7.721338 8.147738 37 H 6.795177 9.018838 4.065616 5.637398 8.007454 38 H 7.966360 10.206076 5.828411 3.488495 9.005216 39 H 6.557361 8.569970 4.881162 3.491464 7.385031 40 H 5.087004 7.131074 2.510441 5.649563 6.148354 41 H 4.084748 4.315103 4.907275 10.598839 4.391759 42 H 7.009710 5.978366 8.265161 14.817332 6.928548 43 H 6.645914 5.945718 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135515 3.756953 46 H 5.585000 6.840573 2.961147 9.583716 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031484 6.810634 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158651 4.731505 4.782188 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259325 8.881903 8.854027 8.890793 9.230498 20 C 7.305631 5.296640 5.227192 4.916817 5.465513 21 C 8.280669 6.320707 6.463659 6.130267 6.765420 22 C 9.149047 7.396768 7.524668 7.324615 7.873632 23 C 9.148689 7.595587 7.557666 7.515906 7.905018 24 C 8.275284 6.769654 6.535002 6.570472 6.833001 25 C 7.311283 5.579270 5.285957 5.210503 5.525359 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179704 4.690362 3.804121 4.784726 4.699762 29 C 4.498671 5.047430 4.346545 5.135826 5.140770 30 C 4.214209 4.366170 3.844328 4.425915 4.669258 31 C 3.565254 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804052 5.818811 34 H 4.338195 2.656878 1.921419 2.480037 3.058310 35 H 4.872046 2.747356 2.170376 1.093202 2.158649 36 H 8.077951 5.685110 5.841078 4.953383 5.698572 37 H 8.522898 6.465578 6.754521 6.299390 7.053928 38 H 9.981505 8.251822 8.484830 8.258918 8.859734 39 H 8.529443 7.239272 6.882690 7.046285 7.166810 40 H 6.775878 5.112864 4.579447 4.582293 4.737588 41 H 3.843129 3.799797 2.721869 3.875352 3.838899 42 H 5.323015 6.092461 5.430840 6.189789 6.112520 43 H 4.883180 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869648 7.216408 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199843 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742789 7.899974 7.000949 8.754385 7.067418 33 H 5.678762 7.567935 7.152581 11.175953 7.999194 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162842 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364399 5.084661 4.956127 9.801097 6.064941 45 H 2.554751 3.868027 3.482111 8.045063 4.412427 46 H 2.756352 4.800023 4.171413 8.521408 5.053210 47 H 2.703750 4.533906 4.422271 9.434095 5.598107 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970248 9.002730 8.953857 7.854237 6.653602 27 C 8.631958 9.526692 9.276599 8.065703 6.996296 28 C 10.018274 10.911240 10.636135 9.404706 8.362134 29 C 10.782669 11.776739 11.628586 10.451187 9.325328 30 C 10.267707 11.364892 11.380584 10.295885 9.077249 31 C 8.911578 10.035198 10.113273 9.079636 7.826279 32 H 7.823547 8.251845 7.974973 7.226988 6.743157 33 H 9.005237 9.959585 10.014585 9.120723 8.074697 34 H 5.036427 5.925829 5.772511 4.664976 3.476292 35 H 6.797580 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289692 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577512 7.315509 6.349744 42 H 11.861376 12.843069 12.665591 11.468488 10.366068 43 H 11.001871 12.151917 12.250624 11.211198 9.959060 44 H 7.010614 8.165474 8.485955 7.726769 6.498296 45 H 5.331471 6.429949 6.739188 6.040909 4.859258 46 H 6.417608 7.396498 7.258843 6.092108 4.864792 47 H 6.812398 7.961408 8.093382 7.110744 5.799120 48 H 7.819727 8.912242 8.891405 7.766865 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430760 6.214684 7.003689 7.075279 33 H 3.018910 3.481531 3.849932 3.845896 3.420910 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197050 37 H 8.273237 9.076810 10.449918 11.100002 10.460128 38 H 9.978298 10.545608 11.931026 12.767672 12.311515 39 H 8.081010 8.106314 9.389815 10.529012 10.516401 40 H 5.844106 6.074379 7.418323 8.428373 8.269215 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686417 4.788443 5.494101 5.260595 47 H 4.010218 4.749826 5.681565 6.005110 5.436765 48 H 2.665499 3.207393 3.968319 4.286400 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973347 4.161866 0.000000 34 H 4.429093 4.954924 4.911330 0.000000 35 H 2.820579 7.100367 4.726615 3.485011 0.000000 36 H 7.826834 8.702822 8.494176 5.181379 5.218364 37 H 9.080448 8.285080 9.183322 5.565399 6.814436 38 H 10.967207 8.999708 10.797551 6.948125 8.936901 39 H 9.378638 7.280425 9.398034 4.963893 8.061437 40 H 7.076282 6.399128 7.495956 2.707396 5.603935 41 H 3.371094 5.068160 4.058604 3.174318 4.530464 42 H 3.392060 7.763995 4.608199 6.933762 6.070017 43 H 2.137565 7.881407 3.954684 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797305 2.549806 3.052573 46 H 4.261735 7.299521 6.146613 2.623853 3.063630 47 H 4.435729 8.523281 6.748379 3.873243 2.518946 48 H 3.082652 7.767273 5.619040 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463478 0.000000 39 H 6.303311 4.963165 4.306347 0.000000 40 H 4.756243 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737202 9.999337 7.254191 5.385853 42 H 11.086352 12.184543 13.838418 11.504253 9.449577 43 H 9.710696 11.110889 13.067706 11.483669 9.191347 44 H 5.971060 7.013149 8.966888 8.252883 6.073604 45 H 4.767246 5.424334 7.242411 6.626243 4.571486 46 H 5.816238 6.863622 8.427883 6.311723 3.970324 47 H 5.433847 7.013342 8.901915 7.516214 5.117613 48 H 6.732686 8.112857 9.909472 8.021016 5.636708 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524545 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917780 4.842367 48 H 3.562239 5.191770 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371919081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828009315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2942 2766. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003221 -0.000002050 2 9 -0.000000457 -0.000001514 -0.000000869 3 9 0.000002343 0.000003043 0.000001453 4 8 0.000000704 0.000000783 0.000000469 5 7 -0.000002074 0.000000568 0.000001015 6 7 -0.000002528 0.000001759 0.000001591 7 7 -0.000002786 0.000002357 0.000002254 8 7 0.000000453 -0.000000922 -0.000000805 9 7 -0.000000005 0.000001665 0.000001142 10 6 -0.000002730 0.000002224 0.000002239 11 6 -0.000002647 0.000001284 0.000001527 12 6 -0.000001367 -0.000000248 0.000000070 13 6 0.000000050 -0.000000103 -0.000000109 14 6 0.000000838 -0.000001200 -0.000001126 15 6 0.000002417 -0.000001118 -0.000001341 16 6 0.000000425 -0.000001802 -0.000001194 17 6 -0.000000401 -0.000002777 -0.000001757 18 6 -0.000000060 -0.000001636 -0.000001057 19 6 -0.000000112 0.000001207 0.000000690 20 6 -0.000000057 -0.000000871 -0.000000640 21 6 -0.000000835 -0.000001401 -0.000000643 22 6 -0.000000831 -0.000000718 -0.000000264 23 6 0.000000044 0.000000399 0.000000329 24 6 0.000000751 0.000000939 0.000000508 25 6 0.000000765 0.000000301 -0.000000022 26 6 0.000000582 0.000000291 0.000000042 27 6 0.000001234 0.000001505 0.000000753 28 6 0.000001643 0.000001924 0.000000842 29 6 0.000001278 0.000001190 0.000000478 30 6 0.000000541 0.000000033 -0.000000089 31 6 0.000000276 -0.000000429 -0.000000318 32 1 -0.000003123 0.000003151 0.000002870 33 1 -0.000002339 0.000000912 0.000001121 34 1 0.000000628 0.000000495 0.000000124 35 1 0.000000418 -0.000002004 -0.000001417 36 1 -0.000000825 -0.000003464 -0.000002121 37 1 -0.000001473 -0.000002282 -0.000001138 38 1 -0.000001451 -0.000001096 -0.000000380 39 1 0.000001356 0.000001863 0.000000884 40 1 0.000001352 0.000000655 0.000000120 41 1 0.000001593 0.000002095 0.000001004 42 1 0.000001568 0.000001552 0.000000633 43 1 0.000000270 -0.000000573 -0.000000443 44 1 -0.000001897 -0.000001037 -0.000000190 45 1 -0.000001797 -0.000000716 -0.000000084 46 1 0.000002889 -0.000000344 -0.000000924 47 1 0.000002907 -0.000001899 -0.000001964 48 1 0.000002788 -0.000000821 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001452 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 0.000000036 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.59D-11 DEPred=-8.34D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.69952017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.315436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453628 9.489747 0.045723 4 8 0 1.048727 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101074 6 7 0 2.099156 10.864259 5.943967 7 7 0 2.720113 12.465424 4.470025 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274203 11.918043 10 6 0 3.051926 11.679430 5.526763 11 6 0 1.474362 12.097748 4.227888 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373738 7.096058 3.443591 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017583 4.745699 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422524 10.051705 22 6 0 0.858093 5.860016 10.892431 23 6 0 2.036350 5.324095 10.351616 24 6 0 2.254312 5.359006 8.967168 25 6 0 1.297615 5.920761 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608162 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019779 11.711739 6.008384 33 1 0 0.825637 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739455 7.102572 8.976082 37 1 0 -0.985690 6.857055 10.482778 38 1 0 0.698367 5.840188 11.965564 39 1 0 3.167652 4.944081 8.553197 40 1 0 1.457879 5.943479 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530390 10.966641 -0.887197 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283426 10.075677 6.173361 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494342 2.822011 0.000000 6 N 5.903545 5.169919 6.066648 3.049077 1.349048 7 N 7.600613 5.291532 5.338550 4.400521 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928112 10.060438 10 C 7.186170 5.817393 5.932493 3.982867 2.080086 11 C 6.561675 3.987720 5.025051 3.737045 1.345318 12 C 4.052625 3.007531 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297666 9.523104 4.945673 5.866504 18 C 2.542094 6.307698 8.759632 4.032415 5.282367 19 C 8.185282 11.505859 12.148088 7.894877 9.063118 20 C 3.980493 7.581794 9.431817 4.690863 5.974305 21 C 4.701271 8.664649 10.770027 6.003689 6.946043 22 C 6.075833 9.885874 11.548669 6.882478 7.847687 23 C 6.760518 10.151415 11.123769 6.684768 7.900948 24 C 6.290486 9.250086 9.833358 5.536751 7.061146 25 C 4.973159 7.935799 8.917142 4.407169 6.050372 26 C 5.253350 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976566 6.891716 6.553122 4.702677 3.121997 33 H 6.739751 3.371367 4.819677 4.225090 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209384 10.602737 6.007183 6.785042 37 H 4.427606 8.672823 11.300093 6.506787 7.189655 38 H 6.778053 10.747000 12.588997 7.901563 8.687693 39 H 7.115989 9.694364 9.672127 5.731785 7.401211 40 H 4.910689 7.321569 7.925041 3.572332 5.577197 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115161 2.312181 6.119311 3.364116 2.073144 45 H 3.468119 3.841206 6.736671 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598878 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373321 0.000000 9 N 9.058888 11.125126 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811653 0.000000 11 C 2.203812 1.321254 5.611513 11.217225 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975129 7.989153 2.304894 7.760506 7.295619 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127959 10.255578 6.472094 1.163149 8.968470 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433614 8.692755 3.724316 4.831485 7.614248 22 C 7.146326 9.399246 4.867690 3.508778 8.213944 23 C 7.079883 9.276812 5.075494 2.592391 8.043686 24 C 6.282645 8.422733 4.238721 3.510132 7.240188 25 C 5.466500 7.634816 2.858026 4.833092 6.560822 26 C 3.970480 4.236544 4.396730 11.259696 4.553496 27 C 4.302740 4.256871 5.161150 11.412797 4.605524 28 C 5.370642 4.787571 6.516201 12.722894 5.422550 29 C 6.071529 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664541 13.701314 6.079301 31 C 4.860597 4.753978 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501729 1.081547 33 H 3.231305 2.149673 6.098003 12.163905 3.146042 34 H 3.220332 4.959845 1.883494 8.088090 4.327511 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837848 8.880969 3.348658 7.721341 8.147731 37 H 6.795202 9.018868 4.065621 5.637397 8.007480 38 H 7.966375 10.206092 5.828414 3.488495 9.005229 39 H 6.557307 8.569900 4.881160 3.491465 7.384959 40 H 5.086944 7.131006 2.510436 5.649563 6.148283 41 H 4.084764 4.315099 4.907273 10.598837 4.391768 42 H 7.009730 5.978383 8.265160 14.817331 6.928571 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840564 2.961151 9.583723 6.565428 47 H 6.613383 7.834643 3.474054 10.542410 7.680086 48 H 6.031491 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158655 4.731511 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259308 8.881903 8.854027 8.890794 9.230502 20 C 7.305624 5.296643 5.227193 4.916818 5.465515 21 C 8.280683 6.320726 6.463670 6.130271 6.765419 22 C 9.149055 7.396783 7.524677 7.324618 7.873633 23 C 9.148675 7.595588 7.557667 7.515908 7.905022 24 C 8.275248 6.769641 6.534993 6.570471 6.833008 25 C 7.311247 5.579254 5.285946 5.210501 5.525366 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498679 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425914 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077956 5.685117 5.841079 4.953382 5.698569 37 H 8.522932 6.465610 6.754540 6.299397 7.053926 38 H 9.981525 8.251845 8.484843 8.258923 8.859732 39 H 8.529389 7.239248 6.882674 7.046282 7.166820 40 H 6.775822 5.112833 4.579426 4.582289 4.737599 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112516 43 H 4.883194 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899961 7.000931 8.754348 7.067394 33 H 5.678766 7.567944 7.152582 11.175940 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064948 45 H 2.554750 3.868032 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521414 5.053213 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018283 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823546 8.251838 7.974939 7.226928 6.743101 33 H 9.005254 9.959596 10.014574 9.120692 8.074667 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315498 6.349731 42 H 11.861386 12.843078 12.665590 11.468478 10.366058 43 H 11.001881 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726759 6.498285 45 H 5.331492 6.429967 6.739192 6.040898 4.859244 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110754 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214707 7.003714 7.075299 33 H 3.018906 3.481519 3.849923 3.845895 3.420916 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271946 8.291977 9.588566 10.018196 9.197051 37 H 8.273256 9.076827 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106295 9.389796 10.528994 10.516385 40 H 5.844085 6.074356 7.418301 8.428353 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023861 45 H 3.453018 4.466089 5.684563 6.107403 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911318 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826835 8.702809 8.494187 5.181380 5.218363 37 H 9.080466 8.285100 9.183359 5.565414 6.814444 38 H 10.967221 8.999716 10.797575 6.948136 8.936906 39 H 9.378622 7.280343 9.397985 4.963877 8.061433 40 H 7.076264 6.399051 7.495906 2.707370 5.603930 41 H 3.371094 5.068173 4.058588 3.174318 4.530463 42 H 3.392060 7.764022 4.608198 6.933762 6.070016 43 H 2.137565 7.881427 3.954695 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299517 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873245 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254171 5.385828 42 H 11.086352 12.184562 13.838432 11.504235 9.449557 43 H 9.710698 11.110908 13.067720 11.483653 9.191330 44 H 5.971073 7.013186 8.966915 8.252862 6.073580 45 H 4.767250 5.424369 7.242437 6.626223 4.571457 46 H 5.816236 6.863620 8.427883 6.311736 3.970340 47 H 5.433841 7.013329 8.901906 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372310165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828400579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000015 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2400 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000212 -0.000003212 -0.000002089 2 9 -0.000000472 -0.000001529 -0.000000925 3 9 0.000002319 0.000003056 0.000001445 4 8 0.000000648 0.000000901 0.000000335 5 7 -0.000002123 0.000000898 0.000001099 6 7 -0.000002284 0.000001193 0.000001376 7 7 -0.000002926 0.000002372 0.000002266 8 7 0.000000397 -0.000001050 -0.000000698 9 7 -0.000000079 0.000001735 0.000001076 10 6 -0.000002948 0.000002540 0.000002358 11 6 -0.000002368 0.000001150 0.000001371 12 6 -0.000001534 -0.000000402 0.000000188 13 6 0.000000280 -0.000000080 -0.000000125 14 6 0.000000812 -0.000001373 -0.000001007 15 6 0.000002483 -0.000001041 -0.000001291 16 6 0.000000386 -0.000001657 -0.000001234 17 6 -0.000000459 -0.000002855 -0.000001745 18 6 0.000000015 -0.000001522 -0.000001058 19 6 0.000000243 0.000000949 0.000000994 20 6 -0.000000039 -0.000000910 -0.000000515 21 6 -0.000000856 -0.000001321 -0.000000809 22 6 -0.000000944 -0.000000648 -0.000000235 23 6 -0.000000154 0.000000524 0.000000242 24 6 0.000000749 0.000000956 0.000000251 25 6 0.000000658 0.000000278 0.000000003 26 6 0.000000603 0.000000374 0.000000103 27 6 0.000001337 0.000001516 0.000000640 28 6 0.000001628 0.000001906 0.000000909 29 6 0.000001293 0.000001208 0.000000469 30 6 0.000000585 0.000000023 -0.000000140 31 6 0.000000227 -0.000000350 -0.000000289 32 1 -0.000003164 0.000003155 0.000002840 33 1 -0.000002336 0.000000852 0.000001147 34 1 0.000000521 0.000000490 0.000000227 35 1 0.000000396 -0.000001995 -0.000001426 36 1 -0.000000789 -0.000003508 -0.000002108 37 1 -0.000001456 -0.000002240 -0.000001134 38 1 -0.000001422 -0.000001079 -0.000000321 39 1 0.000001387 0.000001805 0.000000896 40 1 0.000001345 0.000000637 0.000000103 41 1 0.000001577 0.000002100 0.000000994 42 1 0.000001557 0.000001546 0.000000648 43 1 0.000000269 -0.000000577 -0.000000455 44 1 -0.000001899 -0.000001038 -0.000000235 45 1 -0.000001793 -0.000000689 0.000000008 46 1 0.000002862 -0.000000339 -0.000000931 47 1 0.000002892 -0.000001914 -0.000001975 48 1 0.000002788 -0.000000833 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003508 RMS 0.000001451 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 0.000000043 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= -4.55D-11 DEPred=-8.32D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.48514570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.034824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023377 10.794020 2.825015 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151011 5.101072 6 7 0 2.099159 10.864261 5.943954 7 7 0 2.720092 12.465445 4.470022 8 7 0 -0.528353 7.361657 6.474599 9 7 0 3.815256 4.274193 11.918044 10 6 0 3.051918 11.679445 5.526752 11 6 0 1.474343 12.097760 4.227891 12 6 0 -0.145480 10.401973 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318524 4.368458 15 6 0 -1.373731 7.096052 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017579 4.745690 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089176 6.422553 10.051708 22 6 0 0.858107 5.860044 10.892434 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254294 5.358968 8.967164 25 6 0 1.297598 5.920725 8.135305 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341942 9.809638 0.732623 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760669 10.930800 0.851133 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019775 11.711758 6.008366 33 1 0 0.825610 12.483199 3.454287 34 1 0 0.860967 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985662 6.857112 10.482781 38 1 0 0.698393 5.840241 11.965569 39 1 0 3.167620 4.944016 8.553191 40 1 0 1.457850 5.943420 7.062749 41 1 0 1.969177 8.714704 2.472979 42 1 0 0.530398 10.966651 -0.887191 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972229 11.058484 4.867401 45 1 0 -0.283422 10.075670 6.173364 46 1 0 -0.493021 6.482790 3.647102 47 1 0 -2.268683 6.487749 3.597695 48 1 0 -1.344295 7.409089 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869595 5.494333 2.822015 0.000000 6 N 5.903547 5.169915 6.066626 3.049074 1.349048 7 N 7.600607 5.291522 5.338544 4.400534 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341739 9 N 9.345730 12.620655 13.038711 8.928113 10.060448 10 C 7.186170 5.817386 5.932474 3.982874 2.080086 11 C 6.561665 3.987711 5.025052 3.737056 1.345318 12 C 4.052617 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744860 3.805213 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866501 18 C 2.542094 6.307695 8.759633 4.032415 5.282368 19 C 8.185281 11.505859 12.148090 7.894878 9.063128 20 C 3.980492 7.581793 9.431819 4.690863 5.974309 21 C 4.701271 8.664637 10.770017 6.003678 6.946025 22 C 6.075833 9.885864 11.548660 6.882469 7.847673 23 C 6.760517 10.151415 11.123770 6.684768 7.900956 24 C 6.290484 9.250094 9.833371 5.536762 7.061177 25 C 4.973156 7.935808 8.917156 4.407183 6.050404 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922776 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356292 4.072519 3.683151 3.632073 32 H 7.976569 6.891709 6.553097 4.702682 3.121996 33 H 6.739736 3.371355 4.819690 4.225103 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263692 6.242584 3.360546 4.109056 36 H 2.451844 7.209380 10.602739 6.007182 6.785038 37 H 4.427606 8.672801 11.300074 6.506767 7.189616 38 H 6.778054 10.746985 12.588982 7.901549 8.687666 39 H 7.115987 9.694380 9.672149 5.731805 7.401258 40 H 4.910685 7.321588 7.925067 3.572362 5.577251 41 H 6.562664 4.515304 2.593638 2.245983 3.690952 42 H 8.884602 4.509107 2.598153 5.988993 6.016774 43 H 7.363396 2.559503 4.513596 5.765325 5.376935 44 H 4.115146 2.312184 6.119312 3.364116 2.073144 45 H 3.468115 3.841212 6.736667 2.722464 2.044616 46 H 4.222898 4.648066 5.540267 2.598876 5.137940 47 H 3.519460 4.381915 6.627884 3.930627 5.937805 48 H 4.645589 3.478849 4.927517 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373333 0.000000 9 N 9.058903 11.125152 7.617773 0.000000 10 C 1.321489 1.358154 5.688589 9.811680 0.000000 11 C 2.203812 1.321254 5.611520 11.217242 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270815 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329804 6.703240 16 C 4.697468 6.389791 1.303871 8.880533 5.955007 17 C 5.975134 7.989153 2.304894 7.760505 7.295625 18 C 5.184268 7.302433 1.376093 6.856753 6.486267 19 C 8.127975 10.255603 6.472093 1.163149 8.968496 20 C 5.548391 7.778884 2.454813 5.389979 6.765638 21 C 6.433601 8.692741 3.724312 4.831485 7.614237 22 C 7.146317 9.399238 4.867687 3.508779 8.213939 23 C 7.079897 9.276833 5.075493 2.592392 8.043710 24 C 6.282684 8.422783 4.238722 3.510132 7.240240 25 C 5.466541 7.634864 2.858028 4.833092 6.560872 26 C 3.970469 4.236541 4.396731 11.259697 4.553488 27 C 4.302723 4.256869 5.161152 11.412798 4.605511 28 C 5.370622 4.787563 6.516202 12.722895 5.422533 29 C 6.071511 5.271217 7.188681 13.818818 6.119094 30 C 5.841222 5.250447 6.664542 13.701314 6.079284 31 C 4.860587 4.753967 5.332191 12.487253 5.347583 32 H 2.100277 2.150284 6.310802 9.501763 1.081547 33 H 3.231305 2.149673 6.098007 12.163919 3.146041 34 H 3.220336 4.959860 1.883495 8.088090 4.327523 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837854 8.880967 3.348658 7.721338 8.147735 37 H 6.795169 9.018829 4.065615 5.637399 8.007445 38 H 7.966353 10.206068 5.828410 3.488496 9.005208 39 H 6.557365 8.569974 4.881163 3.491465 7.385035 40 H 5.087009 7.131080 2.510442 5.649563 6.148360 41 H 4.084747 4.315103 4.907275 10.598839 4.391759 42 H 7.009711 5.978368 8.265161 14.817332 6.928550 43 H 6.645915 5.945720 7.426262 14.618494 6.865279 44 H 3.260386 3.971232 4.055446 10.893033 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.584999 6.840574 2.961147 9.583717 6.565432 47 H 6.613383 7.834646 3.474053 10.542407 7.680089 48 H 6.031484 6.810635 4.159025 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158649 4.731504 4.782188 3.914761 4.692842 18 C 6.609501 4.329692 4.227927 3.662465 4.346791 19 C 10.259324 8.881903 8.854027 8.890793 9.230498 20 C 7.305630 5.296640 5.227192 4.916817 5.465513 21 C 8.280664 6.320704 6.463658 6.130266 6.765420 22 C 9.149042 7.396765 7.524667 7.324615 7.873633 23 C 9.148688 7.595587 7.557666 7.515906 7.905018 24 C 8.275285 6.769656 6.535003 6.570473 6.833001 25 C 7.311284 5.579272 5.285958 5.210503 5.525358 26 C 3.187476 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689085 28 C 4.179704 4.690362 3.804121 4.784726 4.699762 29 C 4.498672 5.047430 4.346545 5.135826 5.140770 30 C 4.214210 4.366170 3.844328 4.425915 4.669258 31 C 3.565255 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519124 4.804052 5.818812 34 H 4.338195 2.656878 1.921419 2.480037 3.058309 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522890 6.465573 6.754518 6.299389 7.053929 38 H 9.981498 8.251819 8.484828 8.258918 8.859735 39 H 8.529447 7.239275 6.882692 7.046286 7.166810 40 H 6.775883 5.112869 4.579450 4.582294 4.737587 41 H 3.843129 3.799797 2.721869 3.875352 3.838900 42 H 5.323016 6.092461 5.430840 6.189790 6.112521 43 H 4.883182 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216407 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976595 8.525818 12.817243 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742788 7.899971 7.000946 8.754381 7.067415 33 H 5.678762 7.567933 7.152580 11.175952 7.999193 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765445 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637899 13.545658 9.826043 44 H 3.364400 5.084660 4.956126 9.801098 6.064941 45 H 2.554750 3.868025 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521408 5.053210 47 H 2.703751 4.533907 4.422271 9.434095 5.598108 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002729 8.953857 7.854238 6.653603 27 C 8.631957 9.526691 9.276599 8.065704 6.996298 28 C 10.018272 10.911239 10.636135 9.404707 8.362135 29 C 10.782668 11.776737 11.628586 10.451188 9.325329 30 C 10.267705 11.364890 11.380584 10.295886 9.077250 31 C 8.911577 10.035197 10.113272 9.079637 7.826280 32 H 7.823540 8.251838 7.974970 7.226988 6.743158 33 H 9.005232 9.959581 10.014584 9.120724 8.074699 34 H 5.036425 5.925827 5.772511 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524799 6.151431 36 H 2.939959 4.261303 5.278575 5.289398 4.289691 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150715 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959396 8.577512 7.315510 6.349745 42 H 11.861375 12.843068 12.665591 11.468489 10.366070 43 H 11.001869 12.151915 12.250623 11.211199 9.959061 44 H 7.010611 8.165471 8.485955 7.726771 6.498298 45 H 5.331468 6.429947 6.739188 6.040911 4.859260 46 H 6.417608 7.396498 7.258843 6.092108 4.864792 47 H 6.812400 7.961409 8.093382 7.110743 5.799119 48 H 7.819727 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430760 6.214685 7.003691 7.075280 33 H 3.018911 3.481531 3.849933 3.845897 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273234 9.076807 10.449915 11.099999 10.460125 38 H 9.978296 10.545606 11.931024 12.767669 12.311513 39 H 8.081013 8.106316 9.389817 10.529014 10.516404 40 H 5.844109 6.074382 7.418326 8.428376 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951899 4.023863 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005111 5.436765 48 H 2.665500 3.207393 3.968320 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954923 4.911329 0.000000 35 H 2.820579 7.100367 4.726616 3.485011 0.000000 36 H 7.826833 8.702819 8.494174 5.181378 5.218364 37 H 9.080445 8.285070 9.183315 5.565396 6.814435 38 H 10.967205 8.999698 10.797546 6.948123 8.936901 39 H 9.378640 7.280429 9.398038 4.963896 8.061438 40 H 7.076285 6.399134 7.495961 2.707400 5.603936 41 H 3.371094 5.068160 4.058604 3.174318 4.530464 42 H 3.392060 7.763997 4.608200 6.933762 6.070017 43 H 2.137565 7.881408 3.954686 6.553470 4.571054 44 H 2.792005 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052573 46 H 4.261735 7.299521 6.146614 2.623853 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082652 7.767273 5.619041 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737199 9.999335 7.254194 5.385857 42 H 11.086352 12.184541 13.838416 11.504256 9.449580 43 H 9.710696 11.110886 13.067704 11.483672 9.191350 44 H 5.971060 7.013145 8.966885 8.252886 6.073608 45 H 4.767244 5.424328 7.242408 6.626247 4.571491 46 H 5.816238 6.863623 8.427884 6.311722 3.970323 47 H 5.433848 7.013344 8.901917 7.516212 5.117611 48 H 6.732686 8.112857 9.909472 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917700 6.928898 6.018021 4.917781 4.842366 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372277883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828368108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1093 305. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 924. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003224 -0.000002056 2 9 -0.000000459 -0.000001510 -0.000000865 3 9 0.000002337 0.000003044 0.000001459 4 8 0.000000713 0.000000782 0.000000464 5 7 -0.000002041 0.000000596 0.000000951 6 7 -0.000002498 0.000001758 0.000001687 7 7 -0.000002876 0.000002328 0.000002217 8 7 0.000000448 -0.000000916 -0.000000806 9 7 0.000000019 0.000001648 0.000001164 10 6 -0.000002718 0.000002203 0.000002230 11 6 -0.000002615 0.000001360 0.000001511 12 6 -0.000001397 -0.000000278 0.000000058 13 6 0.000000035 -0.000000125 -0.000000101 14 6 0.000000837 -0.000001197 -0.000001121 15 6 0.000002414 -0.000001118 -0.000001339 16 6 0.000000408 -0.000001790 -0.000001229 17 6 -0.000000387 -0.000002774 -0.000001756 18 6 -0.000000073 -0.000001647 -0.000001027 19 6 -0.000000231 0.000001280 0.000000586 20 6 -0.000000060 -0.000000867 -0.000000650 21 6 -0.000000803 -0.000001421 -0.000000624 22 6 -0.000000760 -0.000000754 -0.000000283 23 6 0.000000048 0.000000397 0.000000330 24 6 0.000000749 0.000000932 0.000000592 25 6 0.000000787 0.000000289 0.000000014 26 6 0.000000584 0.000000288 0.000000054 27 6 0.000001255 0.000001501 0.000000735 28 6 0.000001635 0.000001930 0.000000834 29 6 0.000001282 0.000001185 0.000000485 30 6 0.000000548 0.000000032 -0.000000093 31 6 0.000000255 -0.000000413 -0.000000336 32 1 -0.000003124 0.000003149 0.000002871 33 1 -0.000002314 0.000000896 0.000001152 34 1 0.000000631 0.000000492 0.000000129 35 1 0.000000418 -0.000002003 -0.000001416 36 1 -0.000000827 -0.000003464 -0.000002123 37 1 -0.000001482 -0.000002279 -0.000001132 38 1 -0.000001450 -0.000001096 -0.000000405 39 1 0.000001338 0.000001874 0.000000890 40 1 0.000001356 0.000000656 0.000000105 41 1 0.000001596 0.000002092 0.000001006 42 1 0.000001567 0.000001550 0.000000639 43 1 0.000000273 -0.000000575 -0.000000440 44 1 -0.000001901 -0.000001031 -0.000000192 45 1 -0.000001800 -0.000000720 -0.000000069 46 1 0.000002892 -0.000000345 -0.000000924 47 1 0.000002909 -0.000001896 -0.000001963 48 1 0.000002788 -0.000000819 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003464 RMS 0.000001452 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 0.000000041 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= 6.64D-11 DEPred=-1.03D-11 R=-6.42D+00 Trust test=-6.42D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.39190161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.006653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701043 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453629 9.489747 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085629 11.151009 5.101074 6 7 0 2.099156 10.864260 5.943967 7 7 0 2.720112 12.465424 4.470025 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274202 11.918043 10 6 0 3.051925 11.679430 5.526763 11 6 0 1.474361 12.097748 4.227889 12 6 0 -0.145479 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373738 7.096057 3.443591 16 6 0 -1.518341 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017583 4.745698 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051705 22 6 0 0.858094 5.860017 10.892431 23 6 0 2.036350 5.324094 10.351616 24 6 0 2.254311 5.359005 8.967168 25 6 0 1.297615 5.920760 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329744 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711739 6.008384 33 1 0 0.825637 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951523 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985689 6.857057 10.482778 38 1 0 0.698368 5.840189 11.965564 39 1 0 3.167651 4.944079 8.553197 40 1 0 1.457878 5.943477 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551546 0.427775 44 1 0 -0.972224 11.058493 4.867396 45 1 0 -0.283426 10.075677 6.173361 46 1 0 -0.493028 6.482796 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869599 5.494342 2.822011 0.000000 6 N 5.903544 5.169919 6.066649 3.049077 1.349048 7 N 7.600612 5.291532 5.338550 4.400521 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345731 12.620655 13.038710 8.928113 10.060439 10 C 7.186169 5.817393 5.932493 3.982867 2.080086 11 C 6.561674 3.987720 5.025052 3.737045 1.345318 12 C 4.052625 3.007531 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282367 19 C 8.185282 11.505859 12.148088 7.894877 9.063119 20 C 3.980493 7.581794 9.431817 4.690863 5.974305 21 C 4.701271 8.664649 10.770026 6.003689 6.946043 22 C 6.075833 9.885874 11.548669 6.882478 7.847686 23 C 6.760518 10.151416 11.123768 6.684768 7.900949 24 C 6.290486 9.250086 9.833358 5.536751 7.061148 25 C 4.973159 7.935799 8.917143 4.407169 6.050373 26 C 5.253349 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922778 2.347202 3.613452 4.795263 4.638896 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976565 6.891717 6.553122 4.702677 3.121997 33 H 6.739750 3.371367 4.819677 4.225090 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451843 7.209383 10.602737 6.007183 6.785041 37 H 4.427606 8.672822 11.300093 6.506787 7.189654 38 H 6.778053 10.747000 12.588996 7.901563 8.687692 39 H 7.115989 9.694364 9.672127 5.731786 7.401212 40 H 4.910689 7.321570 7.925042 3.572333 5.577199 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115160 2.312181 6.119311 3.364116 2.073144 45 H 3.468118 3.841206 6.736671 2.722466 2.044615 46 H 4.222896 4.648064 5.540258 2.598877 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058888 11.125127 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811654 0.000000 11 C 2.203812 1.321254 5.611513 11.217226 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687488 15 C 5.701949 6.829589 3.157886 10.329808 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975128 7.989152 2.304894 7.760506 7.295619 18 C 5.184260 7.302426 1.376093 6.856753 6.486256 19 C 8.127960 10.255578 6.472094 1.163149 8.968471 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433613 8.692754 3.724316 4.831485 7.614247 22 C 7.146326 9.399246 4.867690 3.508779 8.213943 23 C 7.079883 9.276812 5.075494 2.592391 8.043687 24 C 6.282646 8.422735 4.238721 3.510132 7.240190 25 C 5.466501 7.634817 2.858026 4.833092 6.560823 26 C 3.970480 4.236544 4.396730 11.259697 4.553496 27 C 4.302740 4.256871 5.161150 11.412797 4.605524 28 C 5.370642 4.787571 6.516201 12.722894 5.422551 29 C 6.071530 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664542 13.701314 6.079301 31 C 4.860597 4.753978 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501730 1.081547 33 H 3.231305 2.149673 6.098003 12.163906 3.146042 34 H 3.220333 4.959845 1.883494 8.088090 4.327511 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837847 8.880968 3.348658 7.721341 8.147730 37 H 6.795201 9.018867 4.065621 5.637397 8.007478 38 H 7.966374 10.206091 5.828414 3.488495 9.005228 39 H 6.557309 8.569902 4.881160 3.491465 7.384962 40 H 5.086946 7.131008 2.510437 5.649563 6.148285 41 H 4.084765 4.315099 4.907273 10.598837 4.391768 42 H 7.009730 5.978383 8.265160 14.817331 6.928571 43 H 6.645927 5.945737 7.426261 14.618493 6.865295 44 H 3.260385 3.971235 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840564 2.961151 9.583722 6.565427 47 H 6.613383 7.834643 3.474053 10.542409 7.680086 48 H 6.031491 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259309 8.881904 8.854027 8.890794 9.230502 20 C 7.305624 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524676 7.324618 7.873632 23 C 9.148675 7.595588 7.557667 7.515908 7.905022 24 C 8.275249 6.769642 6.534993 6.570471 6.833008 25 C 7.311248 5.579255 5.285947 5.210501 5.525365 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140765 30 C 4.214220 4.366170 3.844328 4.425914 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656879 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170376 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522930 6.465609 6.754539 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859732 39 H 8.529391 7.239249 6.882674 7.046282 7.166819 40 H 6.775824 5.112835 4.579426 4.582289 4.737599 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112516 43 H 4.883194 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311110 1.091196 2.181942 2.750389 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428448 7.313931 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934000 12.646730 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742779 7.899960 7.000931 8.754349 7.067394 33 H 5.678766 7.567943 7.152582 11.175940 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863007 5.078583 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064948 45 H 2.554750 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171414 8.521413 5.053213 47 H 2.703749 4.533900 4.422269 9.434097 5.598107 48 H 3.435149 5.727510 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854228 6.653592 27 C 8.631967 9.526700 9.276598 8.065692 6.996285 28 C 10.018282 10.911248 10.636135 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325318 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911588 10.035207 10.113273 9.079628 7.826270 32 H 7.823545 8.251837 7.974940 7.226929 6.743102 33 H 9.005253 9.959596 10.014575 9.120693 8.074668 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315498 6.349731 42 H 11.861386 12.843077 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726760 6.498286 45 H 5.331492 6.429967 6.739192 6.040899 4.859245 46 H 6.417608 7.396499 7.258848 6.092118 4.864802 47 H 6.812391 7.961403 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891409 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214707 7.003714 7.075299 33 H 3.018906 3.481519 3.849923 3.845895 3.420917 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545621 11.931039 12.767685 12.311529 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844086 6.074357 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023861 45 H 3.453018 4.466089 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911318 0.000000 35 H 2.820579 7.100366 4.726622 3.485012 0.000000 36 H 7.826835 8.702808 8.494187 5.181380 5.218363 37 H 9.080466 8.285099 9.183358 5.565414 6.814444 38 H 10.967220 8.999715 10.797574 6.948136 8.936906 39 H 9.378623 7.280345 9.397987 4.963878 8.061433 40 H 7.076265 6.399053 7.495908 2.707371 5.603930 41 H 3.371094 5.068173 4.058588 3.174318 4.530463 42 H 3.392060 7.764022 4.608198 6.933762 6.070017 43 H 2.137565 7.881427 3.954696 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299516 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873244 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756251 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737217 9.999349 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504236 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191331 44 H 5.971072 7.013185 8.966915 8.252863 6.073581 45 H 4.767249 5.424368 7.242437 6.626224 4.571459 46 H 5.816237 6.863620 8.427883 6.311735 3.970339 47 H 5.433841 7.013329 8.901906 7.516228 5.117632 48 H 6.732683 8.112856 9.909472 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917784 4.842364 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372241670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828332088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3200 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1473. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000003220 -0.000002101 2 9 -0.000000474 -0.000001533 -0.000000919 3 9 0.000002304 0.000003059 0.000001455 4 8 0.000000670 0.000000909 0.000000315 5 7 -0.000002295 0.000000980 0.000000985 6 7 -0.000002097 0.000001082 0.000001535 7 7 -0.000003097 0.000002261 0.000002314 8 7 0.000000436 -0.000001053 -0.000000736 9 7 -0.000000022 0.000001702 0.000001126 10 6 -0.000002948 0.000002652 0.000002264 11 6 -0.000002114 0.000001274 0.000001312 12 6 -0.000001619 -0.000000498 0.000000179 13 6 0.000000287 -0.000000092 -0.000000106 14 6 0.000000812 -0.000001384 -0.000000968 15 6 0.000002484 -0.000001040 -0.000001286 16 6 0.000000303 -0.000001618 -0.000001267 17 6 -0.000000475 -0.000002849 -0.000001771 18 6 -0.000000010 -0.000001535 -0.000000973 19 6 0.000000001 0.000001090 0.000000780 20 6 -0.000000030 -0.000000907 -0.000000520 21 6 -0.000000841 -0.000001334 -0.000000766 22 6 -0.000000823 -0.000000703 -0.000000279 23 6 -0.000000070 0.000000477 0.000000322 24 6 0.000000740 0.000000946 0.000000383 25 6 0.000000707 0.000000249 0.000000018 26 6 0.000000595 0.000000390 0.000000114 27 6 0.000001374 0.000001511 0.000000608 28 6 0.000001626 0.000001915 0.000000896 29 6 0.000001291 0.000001201 0.000000483 30 6 0.000000607 0.000000017 -0.000000155 31 6 0.000000202 -0.000000320 -0.000000302 32 1 -0.000003195 0.000003139 0.000002842 33 1 -0.000002342 0.000000821 0.000001174 34 1 0.000000511 0.000000483 0.000000251 35 1 0.000000400 -0.000001992 -0.000001428 36 1 -0.000000785 -0.000003511 -0.000002102 37 1 -0.000001469 -0.000002234 -0.000001139 38 1 -0.000001437 -0.000001070 -0.000000354 39 1 0.000001357 0.000001824 0.000000887 40 1 0.000001339 0.000000643 0.000000083 41 1 0.000001576 0.000002098 0.000001001 42 1 0.000001555 0.000001544 0.000000655 43 1 0.000000270 -0.000000580 -0.000000452 44 1 -0.000001903 -0.000001019 -0.000000244 45 1 -0.000001786 -0.000000692 0.000000039 46 1 0.000002861 -0.000000340 -0.000000932 47 1 0.000002895 -0.000001911 -0.000001976 48 1 0.000002789 -0.000000832 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001452 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 0.000000043 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= -6.82D-11 DEPred=-1.01D-11 R= 6.78D+00 Trust test= 6.78D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.65850625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 -0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 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0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.048909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980042 6.701044 2 9 0 -2.023377 10.794020 2.825016 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151012 5.101071 6 7 0 2.099161 10.864264 5.943952 7 7 0 2.720089 12.465448 4.470019 8 7 0 -0.528352 7.361657 6.474599 9 7 0 3.815254 4.274190 11.918043 10 6 0 3.051918 11.679449 5.526748 11 6 0 1.474340 12.097761 4.227889 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085825 9.166863 4.199561 14 6 0 -1.387689 8.318524 4.368459 15 6 0 -1.373730 7.096051 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017577 4.745687 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089176 6.422552 10.051708 22 6 0 0.858106 5.860042 10.892434 23 6 0 2.036345 5.324086 10.351616 24 6 0 2.254293 5.358967 8.967165 25 6 0 1.297598 5.920724 8.135305 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026562 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608168 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019775 11.711763 6.008361 33 1 0 0.825606 12.483199 3.454286 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951516 4.121462 36 1 0 -2.739451 7.102577 8.976085 37 1 0 -0.985662 6.857111 10.482782 38 1 0 0.698392 5.840239 11.965569 39 1 0 3.167619 4.944014 8.553192 40 1 0 1.457850 5.943420 7.062749 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551546 0.427778 44 1 0 -0.972230 11.058483 4.867402 45 1 0 -0.283420 10.075671 6.173364 46 1 0 -0.493020 6.482790 3.647103 47 1 0 -2.268682 6.487749 3.597695 48 1 0 -1.344294 7.409088 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410550 3.869593 5.494332 2.822016 0.000000 6 N 5.903548 5.169914 6.066624 3.049074 1.349048 7 N 7.600607 5.291519 5.338542 4.400535 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341741 9 N 9.345730 12.620656 13.038711 8.928113 10.060452 10 C 7.186171 5.817384 5.932472 3.982875 2.080086 11 C 6.561664 3.987708 5.025051 3.737058 1.345318 12 C 4.052617 3.007533 5.792420 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650138 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945672 5.866502 18 C 2.542094 6.307696 8.759633 4.032415 5.282370 19 C 8.185281 11.505860 12.148090 7.894878 9.063131 20 C 3.980492 7.581793 9.431819 4.690863 5.974312 21 C 4.701271 8.664638 10.770017 6.003678 6.946028 22 C 6.075833 9.885864 11.548661 6.882469 7.847676 23 C 6.760517 10.151415 11.123770 6.684769 7.900960 24 C 6.290484 9.250095 9.833371 5.536763 7.061180 25 C 4.973156 7.935808 8.917156 4.407183 6.050407 26 C 5.253347 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053948 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590262 1.356292 4.072519 3.683151 3.632071 32 H 7.976571 6.891707 6.553094 4.702684 3.121996 33 H 6.739734 3.371352 4.819691 4.225105 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242584 3.360546 4.109055 36 H 2.451844 7.209380 10.602739 6.007182 6.785039 37 H 4.427606 8.672801 11.300075 6.506768 7.189619 38 H 6.778054 10.746985 12.588982 7.901549 8.687670 39 H 7.115987 9.694380 9.672150 5.731806 7.401261 40 H 4.910685 7.321588 7.925067 3.572362 5.577253 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016772 43 H 7.363396 2.559503 4.513596 5.765325 5.376933 44 H 4.115144 2.312184 6.119313 3.364116 2.073144 45 H 3.468115 3.841212 6.736667 2.722463 2.044616 46 H 4.222899 4.648066 5.540268 2.598876 5.137941 47 H 3.519460 4.381915 6.627884 3.930627 5.937805 48 H 4.645589 3.478849 4.927517 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410631 6.373335 0.000000 9 N 9.058909 11.125159 7.617772 0.000000 10 C 1.321489 1.358154 5.688593 9.811687 0.000000 11 C 2.203812 1.321254 5.611521 11.217247 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936379 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157883 10.329802 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975137 7.989154 2.304894 7.760505 7.295627 18 C 5.184272 7.302436 1.376093 6.856753 6.486270 19 C 8.127980 10.255609 6.472093 1.163149 8.968504 20 C 5.548396 7.778888 2.454813 5.389979 6.765643 21 C 6.433606 8.692745 3.724312 4.831485 7.614243 22 C 7.146323 9.399244 4.867687 3.508779 8.213945 23 C 7.079903 9.276839 5.075493 2.592391 8.043717 24 C 6.282689 8.422789 4.238722 3.510132 7.240247 25 C 5.466545 7.634868 2.858028 4.833092 6.560878 26 C 3.970467 4.236539 4.396731 11.259697 4.553486 27 C 4.302721 4.256868 5.161152 11.412798 4.605510 28 C 5.370620 4.787561 6.516203 12.722895 5.422530 29 C 6.071509 5.271213 7.188681 13.818818 6.119091 30 C 5.841220 5.250443 6.664542 13.701315 6.079281 31 C 4.860585 4.753965 5.332191 12.487253 5.347581 32 H 2.100277 2.150284 6.310806 9.501772 1.081547 33 H 3.231305 2.149673 6.098007 12.163923 3.146041 34 H 3.220338 4.959863 1.883495 8.088090 4.327525 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837856 8.880968 3.348658 7.721338 8.147738 37 H 6.795173 9.018833 4.065615 5.637398 8.007451 38 H 7.966358 10.206074 5.828410 3.488495 9.005214 39 H 6.557369 8.569980 4.881163 3.491464 7.385041 40 H 5.087012 7.131084 2.510441 5.649563 6.148364 41 H 4.084746 4.315103 4.907275 10.598839 4.391758 42 H 7.009708 5.978364 8.265161 14.817332 6.928546 43 H 6.645913 5.945716 7.426262 14.618494 6.865275 44 H 3.260386 3.971232 4.055445 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.585000 6.840574 2.961146 9.583715 6.565433 47 H 6.613384 7.834646 3.474052 10.542405 7.680089 48 H 6.031484 6.810634 4.159025 11.274086 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158650 4.731503 4.782188 3.914761 4.692842 18 C 6.609502 4.329692 4.227927 3.662465 4.346791 19 C 10.259328 8.881904 8.854027 8.890793 9.230497 20 C 7.305633 5.296640 5.227192 4.916817 5.465513 21 C 8.280667 6.320705 6.463658 6.130267 6.765420 22 C 9.149046 7.396766 7.524667 7.324615 7.873632 23 C 9.148692 7.595587 7.557666 7.515906 7.905017 24 C 8.275289 6.769657 6.535003 6.570472 6.833000 25 C 7.311287 5.579272 5.285958 5.210503 5.525358 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689085 28 C 4.179703 4.690362 3.804121 4.784726 4.699762 29 C 4.498670 5.047430 4.346545 5.135826 5.140770 30 C 4.214207 4.366170 3.844328 4.425915 4.669258 31 C 3.565253 3.092214 2.557169 3.118705 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804051 5.818811 34 H 4.338196 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522893 6.465574 6.754519 6.299389 7.053929 38 H 9.981502 8.251820 8.484828 8.258918 8.859734 39 H 8.529451 7.239276 6.882692 7.046286 7.166809 40 H 6.775886 5.112869 4.579450 4.582294 4.737586 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323014 6.092461 5.430840 6.189789 6.112521 43 H 4.883178 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815835 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869648 7.216407 6.519829 10.428449 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698706 29 C 6.577019 8.976595 8.525818 12.817243 9.498397 30 C 5.864122 8.199842 7.933999 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742790 7.899974 7.000951 8.754390 7.067421 33 H 5.678762 7.567933 7.152580 11.175956 7.999195 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765445 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846730 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364398 5.084659 4.956125 9.801098 6.064941 45 H 2.554751 3.868026 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171413 8.521406 5.053209 47 H 2.703751 4.533907 4.422271 9.434094 5.598107 48 H 3.435150 5.727513 5.398276 10.192247 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002729 8.953858 7.854238 6.653604 27 C 8.631957 9.526691 9.276599 8.065704 6.996298 28 C 10.018272 10.911239 10.636136 9.404707 8.362135 29 C 10.782668 11.776738 11.628586 10.451189 9.325330 30 C 10.267706 11.364890 11.380584 10.295887 9.077250 31 C 8.911577 10.035197 10.113273 9.079637 7.826281 32 H 7.823547 8.251846 7.974978 7.226996 6.743165 33 H 9.005235 9.959584 10.014587 9.120728 8.074701 34 H 5.036426 5.925828 5.772511 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939959 4.261303 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959396 8.577512 7.315511 6.349746 42 H 11.861375 12.843068 12.665591 11.468490 10.366070 43 H 11.001869 12.151916 12.250624 11.211199 9.959062 44 H 7.010611 8.165472 8.485955 7.726771 6.498298 45 H 5.331468 6.429947 6.739188 6.040911 4.859260 46 H 6.417607 7.396497 7.258841 6.092106 4.864791 47 H 6.812399 7.961409 8.093381 7.110742 5.799118 48 H 7.819727 8.912242 8.891404 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396606 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430758 6.214682 7.003687 7.075277 33 H 3.018910 3.481531 3.849933 3.845896 3.420909 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273235 9.076807 10.449916 11.100000 10.460125 38 H 9.978297 10.545606 11.931025 12.767670 12.311514 39 H 8.081013 8.106317 9.389817 10.529014 10.516404 40 H 5.844109 6.074382 7.418326 8.428376 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951900 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686418 4.788444 5.494102 5.260596 47 H 4.010218 4.749826 5.681566 6.005111 5.436765 48 H 2.665500 3.207393 3.968320 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384301 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429093 4.954926 4.911331 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826833 8.702822 8.494174 5.181378 5.218364 37 H 9.080445 8.285076 9.183317 5.565397 6.814436 38 H 10.967206 8.999707 10.797549 6.948123 8.936901 39 H 9.378640 7.280437 9.398041 4.963896 8.061438 40 H 7.076285 6.399139 7.495963 2.707400 5.603935 41 H 3.371094 5.068159 4.058605 3.174319 4.530464 42 H 3.392060 7.763992 4.608198 6.933762 6.070017 43 H 2.137565 7.881405 3.954682 6.553470 4.571053 44 H 2.792006 5.162236 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052574 46 H 4.261735 7.299522 6.146614 2.623853 3.063630 47 H 4.435729 8.523281 6.748379 3.873242 2.518946 48 H 3.082652 7.767273 5.619040 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737200 9.999335 7.254194 5.385857 42 H 11.086352 12.184541 13.838417 11.504256 9.449580 43 H 9.710696 11.110886 13.067705 11.483672 9.191350 44 H 5.971058 7.013144 8.966885 8.252886 6.073608 45 H 4.767244 5.424329 7.242408 6.626247 4.571490 46 H 5.816238 6.863623 8.427883 6.311721 3.970321 47 H 5.433849 7.013343 8.901916 7.516211 5.117610 48 H 6.732686 8.112857 9.909471 8.021014 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458500 6.095856 4.759804 4.397126 47 H 4.917699 6.928898 6.018021 4.917780 4.842367 48 H 3.562239 5.191771 4.590873 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371972289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828062487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003229 -0.000002042 2 9 -0.000000463 -0.000001508 -0.000000861 3 9 0.000002334 0.000003045 0.000001461 4 8 0.000000713 0.000000776 0.000000466 5 7 -0.000002078 0.000000502 0.000000972 6 7 -0.000002529 0.000001818 0.000001666 7 7 -0.000002781 0.000002309 0.000002252 8 7 0.000000471 -0.000000913 -0.000000816 9 7 -0.000000016 0.000001670 0.000001132 10 6 -0.000002718 0.000002219 0.000002192 11 6 -0.000002635 0.000001376 0.000001564 12 6 -0.000001369 -0.000000266 0.000000050 13 6 0.000000037 -0.000000111 -0.000000093 14 6 0.000000839 -0.000001195 -0.000001131 15 6 0.000002413 -0.000001121 -0.000001340 16 6 0.000000414 -0.000001806 -0.000001197 17 6 -0.000000412 -0.000002766 -0.000001758 18 6 -0.000000088 -0.000001637 -0.000001063 19 6 -0.000000104 0.000001203 0.000000698 20 6 -0.000000061 -0.000000867 -0.000000646 21 6 -0.000000832 -0.000001410 -0.000000611 22 6 -0.000000815 -0.000000726 -0.000000265 23 6 0.000000029 0.000000407 0.000000320 24 6 0.000000754 0.000000936 0.000000527 25 6 0.000000793 0.000000293 -0.000000026 26 6 0.000000574 0.000000281 0.000000052 27 6 0.000001250 0.000001501 0.000000741 28 6 0.000001644 0.000001930 0.000000827 29 6 0.000001278 0.000001186 0.000000487 30 6 0.000000552 0.000000033 -0.000000102 31 6 0.000000263 -0.000000422 -0.000000329 32 1 -0.000003126 0.000003146 0.000002871 33 1 -0.000002347 0.000000914 0.000001117 34 1 0.000000629 0.000000495 0.000000124 35 1 0.000000417 -0.000002002 -0.000001418 36 1 -0.000000822 -0.000003461 -0.000002126 37 1 -0.000001476 -0.000002281 -0.000001138 38 1 -0.000001450 -0.000001097 -0.000000387 39 1 0.000001354 0.000001866 0.000000885 40 1 0.000001351 0.000000657 0.000000114 41 1 0.000001595 0.000002092 0.000001009 42 1 0.000001567 0.000001551 0.000000637 43 1 0.000000271 -0.000000574 -0.000000440 44 1 -0.000001900 -0.000001031 -0.000000193 45 1 -0.000001797 -0.000000719 -0.000000083 46 1 0.000002892 -0.000000345 -0.000000923 47 1 0.000002906 -0.000001899 -0.000001964 48 1 0.000002788 -0.000000819 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001452 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 0.000000041 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= 5.28D-11 DEPred=-1.05D-11 R=-5.03D+00 Trust test=-5.03D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.67030174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67161 D19 -2.72114 -0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 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0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.068238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701043 2 9 0 -2.023377 10.794026 2.825016 3 9 0 2.453629 9.489747 0.045723 4 8 0 1.048728 8.394754 4.496552 5 7 0 1.085629 11.151009 5.101074 6 7 0 2.099155 10.864260 5.943968 7 7 0 2.720112 12.465424 4.470025 8 7 0 -0.528353 7.361663 6.474600 9 7 0 3.815261 4.274202 11.918043 10 6 0 3.051925 11.679430 5.526763 11 6 0 1.474361 12.097748 4.227889 12 6 0 -0.145480 10.401978 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318529 4.368460 15 6 0 -1.373738 7.096057 3.443591 16 6 0 -1.518342 7.871264 5.796139 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017583 4.745698 11.214965 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089190 6.422525 10.051705 22 6 0 0.858094 5.860017 10.892431 23 6 0 2.036350 5.324094 10.351616 24 6 0 2.254311 5.359005 8.967168 25 6 0 1.297615 5.920760 8.135308 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329744 2.026557 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019778 11.711739 6.008385 33 1 0 0.825637 12.483187 3.454278 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951523 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985689 6.857057 10.482778 38 1 0 0.698368 5.840190 11.965564 39 1 0 3.167651 4.944078 8.553196 40 1 0 1.457878 5.943477 7.062755 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551546 0.427775 44 1 0 -0.972225 11.058493 4.867396 45 1 0 -0.283427 10.075677 6.173361 46 1 0 -0.493028 6.482795 3.647100 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887533 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410555 3.869599 5.494342 2.822011 0.000000 6 N 5.903544 5.169919 6.066649 3.049077 1.349048 7 N 7.600612 5.291532 5.338549 4.400521 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341734 9 N 9.345731 12.620655 13.038709 8.928112 10.060439 10 C 7.186169 5.817393 5.932493 3.982867 2.080086 11 C 6.561674 3.987721 5.025051 3.737045 1.345318 12 C 4.052624 3.007531 5.792422 2.422962 1.441628 13 C 4.016801 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744856 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523104 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148087 7.894877 9.063119 20 C 3.980493 7.581794 9.431817 4.690863 5.974305 21 C 4.701271 8.664649 10.770026 6.003689 6.946043 22 C 6.075834 9.885874 11.548668 6.882478 7.847686 23 C 6.760518 10.151416 11.123768 6.684768 7.900949 24 C 6.290486 9.250086 9.833358 5.536751 7.061148 25 C 4.973159 7.935799 8.917142 4.407169 6.050373 26 C 5.253349 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575221 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845739 3.620655 2.355084 4.944346 5.053959 30 C 6.922778 2.347202 3.613452 4.795263 4.638896 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976565 6.891717 6.553122 4.702677 3.121997 33 H 6.739750 3.371367 4.819676 4.225090 2.134065 34 H 4.087420 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242583 3.360547 4.109056 36 H 2.451842 7.209383 10.602737 6.007183 6.785041 37 H 4.427606 8.672822 11.300093 6.506787 7.189654 38 H 6.778053 10.747000 12.588996 7.901563 8.687692 39 H 7.115989 9.694364 9.672127 5.731785 7.401213 40 H 4.910689 7.321570 7.925042 3.572333 5.577199 41 H 6.562663 4.515304 2.593638 2.245983 3.690957 42 H 8.884602 4.509108 2.598153 5.988992 6.016783 43 H 7.363399 2.559503 4.513597 5.765325 5.376943 44 H 4.115160 2.312181 6.119311 3.364116 2.073144 45 H 3.468118 3.841206 6.736671 2.722466 2.044615 46 H 4.222896 4.648064 5.540258 2.598878 5.137939 47 H 3.519452 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927514 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373321 0.000000 9 N 9.058888 11.125127 7.617773 0.000000 10 C 1.321489 1.358154 5.688576 9.811654 0.000000 11 C 2.203812 1.321254 5.611513 11.217226 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687488 15 C 5.701950 6.829588 3.157886 10.329807 6.703239 16 C 4.697463 6.389787 1.303871 8.880534 5.955000 17 C 5.975127 7.989152 2.304894 7.760506 7.295618 18 C 5.184259 7.302425 1.376093 6.856753 6.486255 19 C 8.127960 10.255578 6.472094 1.163149 8.968471 20 C 5.548380 7.778871 2.454813 5.389979 6.765622 21 C 6.433613 8.692754 3.724316 4.831485 7.614247 22 C 7.146325 9.399245 4.867690 3.508779 8.213943 23 C 7.079883 9.276812 5.075494 2.592391 8.043687 24 C 6.282646 8.422734 4.238721 3.510132 7.240190 25 C 5.466501 7.634817 2.858026 4.833092 6.560823 26 C 3.970480 4.236544 4.396730 11.259696 4.553496 27 C 4.302741 4.256871 5.161150 11.412797 4.605524 28 C 5.370642 4.787571 6.516200 12.722894 5.422551 29 C 6.071530 5.271230 7.188680 13.818817 6.119113 30 C 5.841236 5.250461 6.664542 13.701314 6.079301 31 C 4.860597 4.753978 5.332191 12.487253 5.347595 32 H 2.100277 2.150284 6.310786 9.501729 1.081547 33 H 3.231305 2.149673 6.098003 12.163906 3.146042 34 H 3.220333 4.959845 1.883494 8.088090 4.327511 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837846 8.880967 3.348658 7.721341 8.147729 37 H 6.795200 9.018866 4.065621 5.637397 8.007478 38 H 7.966373 10.206091 5.828414 3.488495 9.005227 39 H 6.557309 8.569902 4.881160 3.491465 7.384962 40 H 5.086946 7.131008 2.510436 5.649563 6.148285 41 H 4.084765 4.315098 4.907273 10.598837 4.391768 42 H 7.009730 5.978383 8.265160 14.817331 6.928571 43 H 6.645927 5.945737 7.426261 14.618493 6.865296 44 H 3.260385 3.971236 4.055450 10.893037 4.124816 45 H 2.520155 4.199225 2.741643 9.135520 3.756951 46 H 5.585002 6.840564 2.961150 9.583722 6.565427 47 H 6.613384 7.834643 3.474053 10.542409 7.680086 48 H 6.031491 6.810635 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731510 4.782190 3.914760 4.692839 18 C 6.609499 4.329697 4.227929 3.662465 4.346791 19 C 10.259309 8.881904 8.854027 8.890794 9.230502 20 C 7.305623 5.296643 5.227193 4.916818 5.465515 21 C 8.280682 6.320725 6.463670 6.130271 6.765419 22 C 9.149054 7.396782 7.524676 7.324618 7.873632 23 C 9.148675 7.595588 7.557667 7.515908 7.905022 24 C 8.275249 6.769642 6.534993 6.570471 6.833008 25 C 7.311248 5.579255 5.285947 5.210501 5.525365 26 C 3.187477 2.502562 1.520227 2.534744 3.002295 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179706 4.690364 3.804121 4.784724 4.699757 29 C 4.498680 5.047431 4.346545 5.135824 5.140766 30 C 4.214220 4.366170 3.844328 4.425914 4.669254 31 C 3.565263 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519119 4.804053 5.818808 34 H 4.338183 2.656879 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698570 37 H 8.522930 6.465609 6.754539 6.299397 7.053926 38 H 9.981524 8.251845 8.484843 8.258923 8.859732 39 H 8.529391 7.239249 6.882674 7.046282 7.166819 40 H 6.775824 5.112835 4.579426 4.582289 4.737599 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323024 6.092462 5.430839 6.189788 6.112516 43 H 4.883194 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750388 4.185518 46 H 5.977928 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032594 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760263 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742779 7.899960 7.000931 8.754348 7.067394 33 H 5.678766 7.567943 7.152582 11.175940 7.999191 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078583 4.648774 2.672091 3.409155 39 H 6.174812 5.882316 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064948 45 H 2.554750 3.868030 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521413 5.053213 47 H 2.703749 4.533901 4.422269 9.434097 5.598107 48 H 3.435149 5.727511 5.398277 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653592 27 C 8.631967 9.526699 9.276598 8.065692 6.996285 28 C 10.018282 10.911248 10.636134 9.404695 8.362122 29 C 10.782679 11.776747 11.628586 10.451177 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077240 31 C 8.911588 10.035207 10.113273 9.079628 7.826270 32 H 7.823545 8.251837 7.974939 7.226929 6.743102 33 H 9.005253 9.959596 10.014575 9.120693 8.074668 34 H 5.036436 5.925836 5.772511 4.664967 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180956 8.959404 8.577510 7.315498 6.349731 42 H 11.861385 12.843077 12.665590 11.468478 10.366058 43 H 11.001880 12.151925 12.250624 11.211189 9.959051 44 H 7.010636 8.165492 8.485960 7.726760 6.498286 45 H 5.331492 6.429967 6.739192 6.040899 4.859245 46 H 6.417608 7.396499 7.258848 6.092117 4.864802 47 H 6.812391 7.961403 8.093384 7.110753 5.799130 48 H 7.819728 8.912244 8.891409 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522113 5.430776 6.214707 7.003714 7.075299 33 H 3.018906 3.481519 3.849923 3.845895 3.420917 34 H 3.193004 3.611717 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291977 9.588565 10.018195 9.197050 37 H 8.273255 9.076826 10.449935 11.100020 10.460146 38 H 9.978311 10.545620 11.931039 12.767685 12.311529 39 H 8.080994 8.106295 9.389796 10.528994 10.516385 40 H 5.844086 6.074356 7.418302 8.428353 8.269197 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900141 4.951896 4.023861 45 H 3.453018 4.466089 5.684563 6.107403 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973353 4.161866 0.000000 34 H 4.429093 4.954911 4.911318 0.000000 35 H 2.820579 7.100366 4.726623 3.485012 0.000000 36 H 7.826835 8.702808 8.494186 5.181379 5.218363 37 H 9.080466 8.285098 9.183358 5.565414 6.814444 38 H 10.967220 8.999714 10.797574 6.948135 8.936906 39 H 9.378623 7.280345 9.397987 4.963878 8.061433 40 H 7.076264 6.399053 7.495908 2.707370 5.603930 41 H 3.371094 5.068173 4.058588 3.174317 4.530463 42 H 3.392060 7.764022 4.608198 6.933762 6.070017 43 H 2.137565 7.881427 3.954696 6.553470 4.571054 44 H 2.792003 5.162236 2.694246 3.639106 2.571644 45 H 4.094196 4.606679 3.797307 2.549809 3.052567 46 H 4.261731 7.299516 6.146605 2.623857 3.063630 47 H 4.435728 8.523277 6.748380 3.873244 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303318 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737217 9.999348 7.254172 5.385829 42 H 11.086352 12.184561 13.838432 11.504235 9.449558 43 H 9.710698 11.110907 13.067720 11.483654 9.191330 44 H 5.971072 7.013185 8.966915 8.252864 6.073581 45 H 4.767249 5.424368 7.242437 6.626225 4.571459 46 H 5.816237 6.863620 8.427883 6.311735 3.970339 47 H 5.433842 7.013329 8.901906 7.516228 5.117632 48 H 6.732683 8.112856 9.909472 8.021024 5.636717 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948246 4.503274 0.000000 45 H 4.540849 7.162932 6.064426 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759807 4.397126 47 H 4.917696 6.928894 6.018020 4.917784 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372287921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828378341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 96. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2637 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003201 -0.000002124 2 9 -0.000000448 -0.000001540 -0.000000940 3 9 0.000002333 0.000003054 0.000001431 4 8 0.000000628 0.000000914 0.000000336 5 7 -0.000002051 0.000001060 0.000001063 6 7 -0.000002264 0.000001118 0.000001323 7 7 -0.000003032 0.000002470 0.000002159 8 7 0.000000359 -0.000001061 -0.000000661 9 7 -0.000000042 0.000001714 0.000001108 10 6 -0.000002966 0.000002450 0.000002511 11 6 -0.000002409 0.000001043 0.000001341 12 6 -0.000001555 -0.000000404 0.000000212 13 6 0.000000304 -0.000000059 -0.000000149 14 6 0.000000805 -0.000001385 -0.000000982 15 6 0.000002489 -0.000001039 -0.000001292 16 6 0.000000376 -0.000001640 -0.000001246 17 6 -0.000000417 -0.000002874 -0.000001748 18 6 0.000000072 -0.000001535 -0.000001034 19 6 0.000000171 0.000000990 0.000000931 20 6 -0.000000043 -0.000000907 -0.000000522 21 6 -0.000000844 -0.000001318 -0.000000863 22 6 -0.000000938 -0.000000651 -0.000000237 23 6 -0.000000134 0.000000514 0.000000258 24 6 0.000000738 0.000000964 0.000000240 25 6 0.000000626 0.000000283 0.000000038 26 6 0.000000615 0.000000393 0.000000076 27 6 0.000001305 0.000001526 0.000000661 28 6 0.000001633 0.000001887 0.000000943 29 6 0.000001291 0.000001217 0.000000450 30 6 0.000000564 0.000000023 -0.000000114 31 6 0.000000242 -0.000000368 -0.000000256 32 1 -0.000003130 0.000003168 0.000002846 33 1 -0.000002291 0.000000831 0.000001188 34 1 0.000000523 0.000000489 0.000000232 35 1 0.000000400 -0.000002000 -0.000001426 36 1 -0.000000797 -0.000003514 -0.000002094 37 1 -0.000001460 -0.000002241 -0.000001129 38 1 -0.000001424 -0.000001080 -0.000000323 39 1 0.000001383 0.000001809 0.000000899 40 1 0.000001349 0.000000637 0.000000109 41 1 0.000001570 0.000002108 0.000000984 42 1 0.000001558 0.000001549 0.000000638 43 1 0.000000268 -0.000000575 -0.000000461 44 1 -0.000001889 -0.000001048 -0.000000232 45 1 -0.000001791 -0.000000682 0.000000003 46 1 0.000002854 -0.000000336 -0.000000934 47 1 0.000002893 -0.000001915 -0.000001977 48 1 0.000002788 -0.000000837 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001452 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 0.000000048 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.96D-11 DEPred=-1.07D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.20893688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -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 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.130419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980042 6.701044 2 9 0 -2.023376 10.794020 2.825016 3 9 0 2.453639 9.489761 0.045730 4 8 0 1.048731 8.394752 4.496553 5 7 0 1.085624 11.151012 5.101071 6 7 0 2.099161 10.864264 5.943951 7 7 0 2.720089 12.465449 4.470019 8 7 0 -0.528352 7.361657 6.474599 9 7 0 3.815254 4.274189 11.918044 10 6 0 3.051918 11.679449 5.526748 11 6 0 1.474340 12.097761 4.227889 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085825 9.166863 4.199561 14 6 0 -1.387689 8.318524 4.368459 15 6 0 -1.373730 7.096051 3.443590 16 6 0 -1.518340 7.871260 5.796138 17 6 0 -2.201459 7.295591 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017577 4.745687 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089176 6.422553 10.051708 22 6 0 0.858106 5.860042 10.892434 23 6 0 2.036345 5.324086 10.351616 24 6 0 2.254293 5.358966 8.967165 25 6 0 1.297598 5.920724 8.135305 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341942 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019775 11.711763 6.008361 33 1 0 0.825606 12.483200 3.454286 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951516 4.121462 36 1 0 -2.739451 7.102577 8.976085 37 1 0 -0.985662 6.857112 10.482782 38 1 0 0.698392 5.840239 11.965570 39 1 0 3.167619 4.944014 8.553192 40 1 0 1.457850 5.943419 7.062750 41 1 0 1.969178 8.714704 2.472980 42 1 0 0.530398 10.966651 -0.887191 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972230 11.058483 4.867403 45 1 0 -0.283419 10.075670 6.173364 46 1 0 -0.493020 6.482790 3.647103 47 1 0 -2.268681 6.487748 3.597695 48 1 0 -1.344293 7.409088 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869593 5.494332 2.822016 0.000000 6 N 5.903548 5.169914 6.066624 3.049074 1.349048 7 N 7.600607 5.291519 5.338543 4.400535 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341741 9 N 9.345730 12.620656 13.038713 8.928114 10.060452 10 C 7.186171 5.817384 5.932472 3.982875 2.080086 11 C 6.561664 3.987708 5.025052 3.737058 1.345318 12 C 4.052617 3.007533 5.792421 2.422961 1.441628 13 C 4.016799 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650137 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945672 5.866502 18 C 2.542094 6.307695 8.759633 4.032415 5.282370 19 C 8.185281 11.505860 12.148091 7.894879 9.063132 20 C 3.980492 7.581793 9.431819 4.690863 5.974312 21 C 4.701271 8.664637 10.770018 6.003678 6.946028 22 C 6.075833 9.885864 11.548661 6.882469 7.847676 23 C 6.760517 10.151415 11.123771 6.684769 7.900960 24 C 6.290484 9.250095 9.833372 5.536763 7.061180 25 C 4.973156 7.935808 8.917157 4.407184 6.050407 26 C 5.253347 2.376715 3.627328 2.356213 2.963605 27 C 6.423283 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053948 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590262 1.356291 4.072519 3.683151 3.632071 32 H 7.976571 6.891707 6.553094 4.702684 3.121996 33 H 6.739733 3.371351 4.819691 4.225105 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216578 35 H 2.857146 2.263692 6.242584 3.360546 4.109056 36 H 2.451844 7.209380 10.602739 6.007182 6.785039 37 H 4.427606 8.672801 11.300075 6.506768 7.189619 38 H 6.778053 10.746985 12.588983 7.901549 8.687670 39 H 7.115987 9.694380 9.672151 5.731806 7.401262 40 H 4.910685 7.321588 7.925068 3.572363 5.577254 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016772 43 H 7.363396 2.559503 4.513596 5.765325 5.376933 44 H 4.115144 2.312184 6.119313 3.364116 2.073144 45 H 3.468115 3.841212 6.736667 2.722463 2.044616 46 H 4.222899 4.648066 5.540268 2.598876 5.137941 47 H 3.519460 4.381915 6.627884 3.930627 5.937805 48 H 4.645589 3.478849 4.927517 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410631 6.373335 0.000000 9 N 9.058909 11.125160 7.617773 0.000000 10 C 1.321489 1.358154 5.688593 9.811688 0.000000 11 C 2.203812 1.321254 5.611521 11.217248 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270815 4.339006 2.937754 9.936380 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157883 10.329803 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975137 7.989154 2.304894 7.760505 7.295627 18 C 5.184272 7.302436 1.376093 6.856753 6.486270 19 C 8.127981 10.255610 6.472093 1.163149 8.968504 20 C 5.548396 7.778888 2.454813 5.389979 6.765643 21 C 6.433606 8.692745 3.724312 4.831485 7.614243 22 C 7.146323 9.399244 4.867687 3.508779 8.213945 23 C 7.079903 9.276840 5.075493 2.592392 8.043717 24 C 6.282689 8.422789 4.238722 3.510132 7.240247 25 C 5.466545 7.634869 2.858028 4.833092 6.560878 26 C 3.970467 4.236539 4.396731 11.259698 4.553487 27 C 4.302721 4.256869 5.161152 11.412799 4.605510 28 C 5.370620 4.787561 6.516203 12.722896 5.422531 29 C 6.071509 5.271214 7.188681 13.818819 6.119091 30 C 5.841220 5.250443 6.664542 13.701315 6.079281 31 C 4.860585 4.753965 5.332191 12.487254 5.347581 32 H 2.100277 2.150284 6.310806 9.501773 1.081547 33 H 3.231305 2.149673 6.098008 12.163924 3.146041 34 H 3.220338 4.959863 1.883495 8.088091 4.327525 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837856 8.880968 3.348658 7.721338 8.147738 37 H 6.795173 9.018833 4.065615 5.637399 8.007450 38 H 7.966358 10.206074 5.828410 3.488496 9.005214 39 H 6.557370 8.569981 4.881163 3.491465 7.385042 40 H 5.087013 7.131085 2.510442 5.649563 6.148365 41 H 4.084746 4.315103 4.907275 10.598840 4.391758 42 H 7.009708 5.978364 8.265161 14.817333 6.928546 43 H 6.645912 5.945716 7.426262 14.618494 6.865276 44 H 3.260386 3.971232 4.055445 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756953 46 H 5.585000 6.840574 2.961146 9.583715 6.565433 47 H 6.613384 7.834646 3.474052 10.542405 7.680089 48 H 6.031483 6.810634 4.159025 11.274086 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158650 4.731503 4.782188 3.914761 4.692842 18 C 6.609502 4.329692 4.227928 3.662465 4.346791 19 C 10.259329 8.881904 8.854028 8.890793 9.230497 20 C 7.305633 5.296640 5.227192 4.916817 5.465513 21 C 8.280667 6.320705 6.463658 6.130266 6.765420 22 C 9.149046 7.396766 7.524667 7.324614 7.873632 23 C 9.148692 7.595588 7.557667 7.515906 7.905017 24 C 8.275290 6.769657 6.535004 6.570472 6.833000 25 C 7.311288 5.579273 5.285959 5.210503 5.525357 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631943 3.689084 28 C 4.179703 4.690362 3.804121 4.784726 4.699762 29 C 4.498670 5.047430 4.346545 5.135826 5.140770 30 C 4.214207 4.366170 3.844328 4.425915 4.669258 31 C 3.565253 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804051 5.818811 34 H 4.338196 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522893 6.465573 6.754518 6.299388 7.053929 38 H 9.981502 8.251820 8.484828 8.258918 8.859734 39 H 8.529452 7.239276 6.882693 7.046286 7.166809 40 H 6.775886 5.112869 4.579451 4.582294 4.737586 41 H 3.843130 3.799797 2.721869 3.875352 3.838900 42 H 5.323014 6.092461 5.430840 6.189789 6.112521 43 H 4.883179 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815835 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942654 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869648 7.216407 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879108 11.761414 8.698706 29 C 6.577019 8.976595 8.525818 12.817244 9.498397 30 C 5.864121 8.199842 7.933999 12.646731 9.046243 31 C 4.513043 6.827966 6.574225 11.410095 7.713689 32 H 6.742790 7.899974 7.000951 8.754391 7.067422 33 H 5.678762 7.567933 7.152580 11.175956 7.999195 34 H 2.422469 4.141949 3.118418 7.025000 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765445 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657876 6.846730 42 H 7.644976 10.048180 9.605933 13.832884 10.571233 43 H 6.508795 8.762129 8.637899 13.545659 9.826043 44 H 3.364398 5.084658 4.956125 9.801098 6.064940 45 H 2.554751 3.868026 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171412 8.521407 5.053209 47 H 2.703751 4.533907 4.422271 9.434094 5.598107 48 H 3.435150 5.727513 5.398276 10.192248 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002729 8.953858 7.854238 6.653604 27 C 8.631957 9.526691 9.276599 8.065705 6.996299 28 C 10.018273 10.911240 10.636136 9.404708 8.362136 29 C 10.782668 11.776738 11.628587 10.451189 9.325330 30 C 10.267706 11.364890 11.380585 10.295887 9.077251 31 C 8.911577 10.035197 10.113273 9.079637 7.826281 32 H 7.823547 8.251846 7.974979 7.226997 6.743166 33 H 9.005234 9.959584 10.014588 9.120728 8.074701 34 H 5.036426 5.925828 5.772512 4.664978 3.476294 35 H 6.797579 8.063921 8.384217 7.524799 6.151431 36 H 2.939958 4.261303 5.278574 5.289398 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150715 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959397 8.577513 7.315512 6.349746 42 H 11.861375 12.843069 12.665592 11.468490 10.366070 43 H 11.001869 12.151916 12.250624 11.211199 9.959062 44 H 7.010610 8.165471 8.485955 7.726771 6.498298 45 H 5.331468 6.429947 6.739188 6.040911 4.859260 46 H 6.417607 7.396497 7.258841 6.092106 4.864790 47 H 6.812399 7.961408 8.093381 7.110742 5.799118 48 H 7.819727 8.912242 8.891404 7.766864 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522101 5.430758 6.214682 7.003687 7.075277 33 H 3.018911 3.481532 3.849933 3.845896 3.420909 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273235 9.076807 10.449916 11.099999 10.460125 38 H 9.978297 10.545607 11.931025 12.767670 12.311513 39 H 8.081013 8.106317 9.389818 10.529015 10.516404 40 H 5.844110 6.074383 7.418327 8.428376 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900143 4.951900 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686418 4.788444 5.494102 5.260596 47 H 4.010218 4.749826 5.681565 6.005111 5.436765 48 H 2.665500 3.207393 3.968319 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384301 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429093 4.954926 4.911331 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826833 8.702823 8.494174 5.181378 5.218364 37 H 9.080445 8.285076 9.183317 5.565397 6.814435 38 H 10.967205 8.999707 10.797549 6.948124 8.936901 39 H 9.378641 7.280438 9.398042 4.963896 8.061438 40 H 7.076285 6.399140 7.495964 2.707400 5.603935 41 H 3.371094 5.068159 4.058606 3.174319 4.530464 42 H 3.392060 7.763993 4.608199 6.933762 6.070016 43 H 2.137565 7.881405 3.954683 6.553470 4.571053 44 H 2.792006 5.162236 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052574 46 H 4.261735 7.299522 6.146614 2.623852 3.063630 47 H 4.435729 8.523282 6.748379 3.873242 2.518946 48 H 3.082653 7.767273 5.619040 3.724041 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737200 9.999336 7.254195 5.385858 42 H 11.086351 12.184541 13.838417 11.504257 9.449581 43 H 9.710695 11.110886 13.067705 11.483672 9.191350 44 H 5.971058 7.013144 8.966885 8.252886 6.073608 45 H 4.767244 5.424329 7.242408 6.626247 4.571491 46 H 5.816238 6.863622 8.427883 6.311721 3.970321 47 H 5.433848 7.013343 8.901916 7.516211 5.117610 48 H 6.732686 8.112857 9.909471 8.021014 5.636706 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458500 6.095856 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917780 4.842367 48 H 3.562239 5.191771 4.590873 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371905528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827995725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000016 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2966 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000003241 -0.000002017 2 9 -0.000000486 -0.000001498 -0.000000848 3 9 0.000002316 0.000003048 0.000001476 4 8 0.000000725 0.000000763 0.000000462 5 7 -0.000002125 0.000000381 0.000000997 6 7 -0.000002527 0.000001869 0.000001695 7 7 -0.000002720 0.000002249 0.000002296 8 7 0.000000489 -0.000000903 -0.000000843 9 7 -0.000000029 0.000001678 0.000001121 10 6 -0.000002721 0.000002274 0.000002110 11 6 -0.000002566 0.000001463 0.000001601 12 6 -0.000001370 -0.000000283 0.000000038 13 6 0.000000033 -0.000000133 -0.000000069 14 6 0.000000839 -0.000001191 -0.000001143 15 6 0.000002415 -0.000001119 -0.000001335 16 6 0.000000429 -0.000001814 -0.000001203 17 6 -0.000000453 -0.000002755 -0.000001744 18 6 -0.000000135 -0.000001619 -0.000001092 19 6 -0.000000158 0.000001235 0.000000650 20 6 -0.000000056 -0.000000874 -0.000000631 21 6 -0.000000817 -0.000001426 -0.000000551 22 6 -0.000000750 -0.000000759 -0.000000287 23 6 0.000000027 0.000000409 0.000000324 24 6 0.000000761 0.000000925 0.000000611 25 6 0.000000840 0.000000273 -0.000000029 26 6 0.000000566 0.000000270 0.000000087 27 6 0.000001292 0.000001492 0.000000707 28 6 0.000001638 0.000001946 0.000000797 29 6 0.000001279 0.000001179 0.000000504 30 6 0.000000575 0.000000033 -0.000000131 31 6 0.000000239 -0.000000394 -0.000000362 32 1 -0.000003162 0.000003143 0.000002853 33 1 -0.000002372 0.000000924 0.000001088 34 1 0.000000629 0.000000498 0.000000126 35 1 0.000000409 -0.000001995 -0.000001419 36 1 -0.000000815 -0.000003459 -0.000002138 37 1 -0.000001482 -0.000002278 -0.000001139 38 1 -0.000001451 -0.000001097 -0.000000407 39 1 0.000001342 0.000001875 0.000000887 40 1 0.000001350 0.000000662 0.000000096 41 1 0.000001604 0.000002084 0.000001017 42 1 0.000001565 0.000001546 0.000000651 43 1 0.000000274 -0.000000577 -0.000000435 44 1 -0.000001914 -0.000001017 -0.000000204 45 1 -0.000001805 -0.000000727 -0.000000067 46 1 0.000002896 -0.000000347 -0.000000921 47 1 0.000002904 -0.000001897 -0.000001961 48 1 0.000002788 -0.000000814 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000049 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= 2.18D-11 DEPred=-1.13D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.87908677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.377296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980039 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453627 9.489746 0.045722 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099155 10.864259 5.943970 7 7 0 2.720116 12.465420 4.470026 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274204 11.918043 10 6 0 3.051926 11.679428 5.526766 11 6 0 1.474364 12.097746 4.227889 12 6 0 -0.145480 10.401979 5.141273 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201462 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745700 11.214965 20 6 0 0.113074 6.454866 8.663755 21 6 0 -0.089191 6.422522 10.051705 22 6 0 0.858093 5.860014 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254314 5.359010 8.967168 25 6 0 1.297617 5.920764 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711736 6.008388 33 1 0 0.825642 12.483185 3.454277 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976082 37 1 0 -0.985692 6.857051 10.482778 38 1 0 0.698366 5.840184 11.965563 39 1 0 3.167654 4.944086 8.553197 40 1 0 1.457881 5.943484 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966640 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647100 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344307 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869600 5.494343 2.822011 0.000000 6 N 5.903543 5.169920 6.066652 3.049077 1.349048 7 N 7.600613 5.291535 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345732 12.620655 13.038709 8.928112 10.060436 10 C 7.186169 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987722 5.025052 3.737043 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282366 19 C 8.185282 11.505859 12.148087 7.894877 9.063116 20 C 3.980493 7.581795 9.431817 4.690863 5.974303 21 C 4.701271 8.664650 10.770027 6.003690 6.946044 22 C 6.075834 9.885875 11.548669 6.882479 7.847686 23 C 6.760518 10.151416 11.123768 6.684768 7.900947 24 C 6.290486 9.250085 9.833356 5.536750 7.061143 25 C 4.973159 7.935798 8.917141 4.407168 6.050369 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053960 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632080 32 H 7.976564 6.891718 6.553126 4.702676 3.121997 33 H 6.739753 3.371369 4.819674 4.225088 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785041 37 H 4.427606 8.672825 11.300094 6.506789 7.189657 38 H 6.778053 10.747002 12.588997 7.901564 8.687694 39 H 7.115990 9.694363 9.672124 5.731783 7.401206 40 H 4.910689 7.321568 7.925039 3.572329 5.577192 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376944 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841206 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478846 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058885 11.125121 7.617773 0.000000 10 C 1.321489 1.358154 5.688574 9.811648 0.000000 11 C 2.203812 1.321254 5.611512 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329808 6.703239 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975126 7.989152 2.304894 7.760507 7.295617 18 C 5.184257 7.302424 1.376093 6.856754 6.486253 19 C 8.127956 10.255573 6.472094 1.163149 8.968465 20 C 5.548377 7.778868 2.454813 5.389979 6.765618 21 C 6.433612 8.692753 3.724316 4.831485 7.614246 22 C 7.146324 9.399244 4.867690 3.508779 8.213941 23 C 7.079880 9.276807 5.075494 2.592391 8.043682 24 C 6.282640 8.422727 4.238721 3.510132 7.240182 25 C 5.466495 7.634810 2.858025 4.833092 6.560815 26 C 3.970482 4.236545 4.396730 11.259696 4.553498 27 C 4.302743 4.256872 5.161150 11.412797 4.605526 28 C 5.370645 4.787572 6.516200 12.722893 5.422554 29 C 6.071533 5.271233 7.188680 13.818817 6.119117 30 C 5.841239 5.250464 6.664542 13.701314 6.079304 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501722 1.081547 33 H 3.231305 2.149673 6.098002 12.163903 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837845 8.880967 3.348658 7.721342 8.147727 37 H 6.795202 9.018869 4.065622 5.637397 8.007479 38 H 7.966374 10.206091 5.828414 3.488495 9.005227 39 H 6.557301 8.569892 4.881160 3.491465 7.384951 40 H 5.086938 7.130998 2.510436 5.649563 6.148275 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265160 14.817330 6.928575 43 H 6.645929 5.945740 7.426261 14.618493 6.865299 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583723 6.565427 47 H 6.613383 7.834642 3.474053 10.542410 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259305 8.881904 8.854027 8.890794 9.230502 20 C 7.305622 5.296643 5.227193 4.916818 5.465515 21 C 8.280683 6.320727 6.463671 6.130272 6.765419 22 C 9.149054 7.396784 7.524677 7.324619 7.873633 23 C 9.148672 7.595588 7.557667 7.515908 7.905022 24 C 8.275243 6.769640 6.534992 6.570471 6.833009 25 C 7.311243 5.579253 5.285945 5.210501 5.525367 26 C 3.187478 2.502562 1.520227 2.534744 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699756 29 C 4.498681 5.047431 4.346545 5.135824 5.140765 30 C 4.214222 4.366170 3.844328 4.425914 4.669254 31 C 3.565265 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548027 33 H 1.080685 2.849640 3.519119 4.804054 5.818808 34 H 4.338181 2.656879 1.921419 2.480038 3.058313 35 H 4.872051 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685117 5.841079 4.953382 5.698569 37 H 8.522934 6.465613 6.754541 6.299398 7.053926 38 H 9.981526 8.251847 8.484844 8.258923 8.859732 39 H 8.529383 7.239246 6.882672 7.046282 7.166821 40 H 6.775816 5.112831 4.579424 4.582288 4.737600 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323026 6.092463 5.430839 6.189788 6.112515 43 H 4.883196 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742778 7.899957 7.000927 8.754341 7.067389 33 H 5.678766 7.567945 7.152582 11.175937 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631282 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241521 9.657873 6.846727 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084675 4.956137 9.801102 6.064949 45 H 2.554749 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521414 5.053214 47 H 2.703748 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854226 6.653590 27 C 8.631968 9.526700 9.276597 8.065691 6.996283 28 C 10.018283 10.911248 10.636134 9.404694 8.362121 29 C 10.782680 11.776747 11.628585 10.451176 9.325316 30 C 10.267718 11.364901 11.380584 10.295875 9.077238 31 C 8.911590 10.035208 10.113273 9.079626 7.826269 32 H 7.823543 8.251834 7.974933 7.226920 6.743093 33 H 9.005255 9.959597 10.014573 9.120688 8.074663 34 H 5.036437 5.925836 5.772511 4.664966 3.476279 35 H 6.797584 8.063925 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315496 6.349729 42 H 11.861386 12.843078 12.665590 11.468477 10.366056 43 H 11.001882 12.151926 12.250624 11.211188 9.959050 44 H 7.010639 8.165494 8.485961 7.726759 6.498285 45 H 5.331494 6.429969 6.739193 6.040898 4.859243 46 H 6.417608 7.396499 7.258849 6.092119 4.864803 47 H 6.812390 7.961402 8.093384 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003718 7.075302 33 H 3.018906 3.481517 3.849921 3.845895 3.420918 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273257 9.076828 10.449937 11.100022 10.460148 38 H 9.978313 10.545622 11.931041 12.767686 12.311530 39 H 8.080992 8.106293 9.389793 10.528992 10.516383 40 H 5.844083 6.074353 7.418299 8.428350 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260589 47 H 4.010216 4.749822 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286396 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973354 4.161866 0.000000 34 H 4.429093 4.954909 4.911316 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826835 8.702805 8.494188 5.181379 5.218363 37 H 9.080468 8.285099 9.183362 5.565416 6.814444 38 H 10.967222 8.999713 10.797576 6.948137 8.936906 39 H 9.378621 7.280333 9.397980 4.963876 8.061432 40 H 7.076262 6.399042 7.495901 2.707367 5.603929 41 H 3.371094 5.068175 4.058586 3.174317 4.530463 42 H 3.392060 7.764027 4.608198 6.933762 6.070017 43 H 2.137565 7.881431 3.954698 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299516 6.146604 2.623857 3.063630 47 H 4.435728 8.523276 6.748380 3.873245 2.518947 48 H 3.082649 7.767278 5.619038 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737219 9.999350 7.254169 5.385826 42 H 11.086352 12.184563 13.838433 11.504233 9.449555 43 H 9.710698 11.110910 13.067722 11.483652 9.191328 44 H 5.971074 7.013190 8.966918 8.252861 6.073578 45 H 4.767249 5.424372 7.242440 6.626222 4.571455 46 H 5.816237 6.863620 8.427883 6.311737 3.970342 47 H 5.433841 7.013328 8.901905 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095849 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372314263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828404711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1275 218. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000003209 -0.000002132 2 9 -0.000000445 -0.000001546 -0.000000938 3 9 0.000002329 0.000003055 0.000001432 4 8 0.000000639 0.000000924 0.000000310 5 7 -0.000002162 0.000001112 0.000001023 6 7 -0.000002148 0.000001008 0.000001409 7 7 -0.000003122 0.000002362 0.000002271 8 7 0.000000389 -0.000001063 -0.000000706 9 7 0.000000008 0.000001685 0.000001153 10 6 -0.000002953 0.000002591 0.000002399 11 6 -0.000002264 0.000001121 0.000001258 12 6 -0.000001612 -0.000000452 0.000000211 13 6 0.000000322 -0.000000070 -0.000000149 14 6 0.000000801 -0.000001406 -0.000000955 15 6 0.000002491 -0.000001029 -0.000001284 16 6 0.000000318 -0.000001600 -0.000001269 17 6 -0.000000463 -0.000002860 -0.000001764 18 6 0.000000057 -0.000001541 -0.000000978 19 6 -0.000000115 0.000001156 0.000000677 20 6 -0.000000021 -0.000000915 -0.000000505 21 6 -0.000000837 -0.000001321 -0.000000809 22 6 -0.000000763 -0.000000731 -0.000000304 23 6 -0.000000034 0.000000456 0.000000352 24 6 0.000000724 0.000000950 0.000000433 25 6 0.000000684 0.000000247 0.000000039 26 6 0.000000606 0.000000414 0.000000078 27 6 0.000001324 0.000001526 0.000000644 28 6 0.000001631 0.000001887 0.000000947 29 6 0.000001291 0.000001218 0.000000455 30 6 0.000000575 0.000000018 -0.000000118 31 6 0.000000234 -0.000000358 -0.000000257 32 1 -0.000003161 0.000003151 0.000002850 33 1 -0.000002306 0.000000811 0.000001199 34 1 0.000000512 0.000000481 0.000000257 35 1 0.000000405 -0.000001999 -0.000001425 36 1 -0.000000791 -0.000003521 -0.000002083 37 1 -0.000001474 -0.000002228 -0.000001138 38 1 -0.000001444 -0.000001062 -0.000000357 39 1 0.000001344 0.000001824 0.000000884 40 1 0.000001337 0.000000641 0.000000088 41 1 0.000001566 0.000002109 0.000000986 42 1 0.000001557 0.000001549 0.000000639 43 1 0.000000267 -0.000000576 -0.000000461 44 1 -0.000001888 -0.000001040 -0.000000239 45 1 -0.000001784 -0.000000676 0.000000029 46 1 0.000002852 -0.000000337 -0.000000936 47 1 0.000002896 -0.000001915 -0.000001980 48 1 0.000002788 -0.000000839 -0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000049 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= -2.59D-11 DEPred=-1.38D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.58334823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24157 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A79 2.11976 -0.00000 0.00000 -0.00000 -0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A82 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 A83 2.14541 0.00000 0.00000 -0.00000 -0.00000 2.14541 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14271 -0.00000 0.00000 -0.00000 -0.00000 3.14271 D1 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D2 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D3 0.00765 -0.00000 0.00000 0.00000 0.00000 0.00766 D4 -3.10906 -0.00000 0.00000 0.00000 0.00000 -3.10905 D5 1.26789 -0.00000 0.00000 0.00000 0.00000 1.26789 D6 -0.84386 0.00000 0.00000 0.00000 0.00000 -0.84386 D7 -2.95021 -0.00000 0.00000 0.00000 0.00000 -2.95021 D8 0.00904 0.00000 0.00000 0.00001 0.00001 0.00905 D9 3.06006 0.00000 0.00000 0.00001 0.00001 3.06007 D10 -0.01088 -0.00000 0.00000 -0.00001 -0.00001 -0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 0.00000 0.00000 0.00000 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D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 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-0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000025 0.000004 NO Predicted change in Energy=-1.638638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995930 7.980042 6.701044 2 9 0 -2.023376 10.794019 2.825016 3 9 0 2.453640 9.489763 0.045731 4 8 0 1.048731 8.394752 4.496553 5 7 0 1.085623 11.151013 5.101070 6 7 0 2.099161 10.864264 5.943950 7 7 0 2.720086 12.465451 4.470018 8 7 0 -0.528352 7.361656 6.474599 9 7 0 3.815253 4.274188 11.918044 10 6 0 3.051917 11.679451 5.526746 11 6 0 1.474338 12.097763 4.227889 12 6 0 -0.145480 10.401973 5.141276 13 6 0 -0.085825 9.166862 4.199561 14 6 0 -1.387689 8.318523 4.368459 15 6 0 -1.373729 7.096051 3.443590 16 6 0 -1.518339 7.871260 5.796138 17 6 0 -2.201459 7.295592 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017576 4.745686 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089175 6.422556 10.051709 22 6 0 0.858107 5.860045 10.892434 23 6 0 2.036345 5.324085 10.351616 24 6 0 2.254290 5.358962 8.967165 25 6 0 1.297596 5.920720 8.135305 26 6 0 0.057077 9.646511 2.764080 27 6 0 1.197646 9.329750 2.026562 28 6 0 1.341943 9.809639 0.732624 29 6 0 0.382607 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143536 32 1 0 4.019775 11.711766 6.008358 33 1 0 0.825602 12.483201 3.454287 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244078 8.951515 4.121462 36 1 0 -2.739451 7.102578 8.976085 37 1 0 -0.985659 6.857118 10.482782 38 1 0 0.698394 5.840244 11.965570 39 1 0 3.167616 4.944006 8.553191 40 1 0 1.457847 5.943413 7.062749 41 1 0 1.969179 8.714705 2.472980 42 1 0 0.530399 10.966652 -0.887191 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972230 11.058482 4.867403 45 1 0 -0.283419 10.075670 6.173365 46 1 0 -0.493019 6.482790 3.647104 47 1 0 -2.268680 6.487748 3.597695 48 1 0 -1.344292 7.409087 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887526 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625045 4.241269 4.794021 0.000000 5 N 5.410550 3.869593 5.494331 2.822016 0.000000 6 N 5.903549 5.169913 6.066621 3.049074 1.349048 7 N 7.600606 5.291517 5.338542 4.400537 2.190307 8 N 2.553942 5.228352 7.399423 2.732607 4.341742 9 N 9.345730 12.620655 13.038712 8.928113 10.060454 10 C 7.186171 5.817382 5.932470 3.982876 2.080086 11 C 6.561662 3.987707 5.025052 3.737059 1.345318 12 C 4.052615 3.007533 5.792420 2.422961 1.441628 13 C 4.016798 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900304 2.440975 3.831056 15 C 3.744861 3.805213 5.650138 2.943411 5.023780 16 C 1.736077 4.198231 7.173796 2.924519 4.245058 17 C 1.715362 6.297661 9.523105 4.945672 5.866501 18 C 2.542094 6.307695 8.759633 4.032415 5.282370 19 C 8.185281 11.505859 12.148091 7.894878 9.063133 20 C 3.980492 7.581792 9.431820 4.690863 5.974313 21 C 4.701271 8.664636 10.770017 6.003677 6.946026 22 C 6.075833 9.885863 11.548660 6.882468 7.847675 23 C 6.760516 10.151415 11.123771 6.684769 7.900962 24 C 6.290484 9.250096 9.833374 5.536764 7.061184 25 C 4.973156 7.935809 8.917159 4.407185 6.050411 26 C 5.253347 2.376715 3.627328 2.356213 2.963605 27 C 6.423283 3.627202 2.350919 2.645233 3.575213 28 C 7.601750 4.083195 1.345368 4.031754 4.576932 29 C 7.845737 3.620655 2.355084 4.944346 5.053947 30 C 6.922775 2.347202 3.613452 4.795263 4.638884 31 C 5.590262 1.356291 4.072519 3.683151 3.632070 32 H 7.976572 6.891705 6.553091 4.702684 3.121996 33 H 6.739731 3.371350 4.819693 4.225106 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216579 35 H 2.857146 2.263692 6.242584 3.360546 4.109055 36 H 2.451844 7.209379 10.602739 6.007182 6.785039 37 H 4.427606 8.672798 11.300073 6.506766 7.189615 38 H 6.778053 10.746983 12.588981 7.901548 8.687668 39 H 7.115987 9.694382 9.672153 5.731808 7.401267 40 H 4.910684 7.321590 7.925071 3.572366 5.577260 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016771 43 H 7.363395 2.559503 4.513596 5.765325 5.376932 44 H 4.115141 2.312184 6.119314 3.364116 2.073144 45 H 3.468115 3.841213 6.736667 2.722463 2.044616 46 H 4.222899 4.648066 5.540269 2.598876 5.137941 47 H 3.519461 4.381915 6.627885 3.930627 5.937805 48 H 4.645590 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410633 6.373337 0.000000 9 N 9.058911 11.125164 7.617772 0.000000 10 C 1.321489 1.358154 5.688595 9.811692 0.000000 11 C 2.203812 1.321254 5.611522 11.217250 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936380 4.233196 14 C 4.595769 5.837906 2.467769 10.021152 5.687492 15 C 5.701947 6.829593 3.157883 10.329801 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955009 17 C 5.975138 7.989154 2.304894 7.760505 7.295628 18 C 5.184273 7.302437 1.376093 6.856752 6.486272 19 C 8.127983 10.255614 6.472093 1.163149 8.968508 20 C 5.548398 7.778890 2.454813 5.389978 6.765646 21 C 6.433605 8.692745 3.724312 4.831485 7.614243 22 C 7.146323 9.399244 4.867687 3.508779 8.213946 23 C 7.079905 9.276843 5.075493 2.592391 8.043721 24 C 6.282694 8.422796 4.238722 3.510132 7.240254 25 C 5.466551 7.634875 2.858028 4.833092 6.560885 26 C 3.970466 4.236539 4.396731 11.259697 4.553485 27 C 4.302719 4.256868 5.161153 11.412799 4.605508 28 C 5.370617 4.787560 6.516203 12.722896 5.422528 29 C 6.071506 5.271212 7.188682 13.818819 6.119089 30 C 5.841218 5.250441 6.664542 13.701315 6.079279 31 C 4.860583 4.753963 5.332191 12.487254 5.347580 32 H 2.100277 2.150284 6.310808 9.501778 1.081547 33 H 3.231305 2.149673 6.098008 12.163926 3.146041 34 H 3.220339 4.959865 1.883495 8.088091 4.327527 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837857 8.880968 3.348658 7.721337 8.147739 37 H 6.795171 9.018830 4.065614 5.637398 8.007448 38 H 7.966357 10.206072 5.828410 3.488495 9.005213 39 H 6.557377 8.569990 4.881163 3.491464 7.385051 40 H 5.087020 7.131093 2.510442 5.649563 6.148374 41 H 4.084744 4.315104 4.907276 10.598840 4.391757 42 H 7.009706 5.978362 8.265162 14.817333 6.928544 43 H 6.645911 5.945713 7.426262 14.618494 6.865273 44 H 3.260387 3.971232 4.055444 10.893033 4.124815 45 H 2.520159 4.199225 2.741643 9.135515 3.756953 46 H 5.584999 6.840576 2.961146 9.583714 6.565434 47 H 6.613384 7.834646 3.474052 10.542404 7.680090 48 H 6.031483 6.810634 4.159024 11.274085 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158649 4.731502 4.782188 3.914761 4.692842 18 C 6.609503 4.329692 4.227927 3.662464 4.346791 19 C 10.259331 8.881904 8.854028 8.890792 9.230496 20 C 7.305634 5.296640 5.227192 4.916817 5.465512 21 C 8.280666 6.320703 6.463657 6.130266 6.765420 22 C 9.149046 7.396764 7.524666 7.324614 7.873632 23 C 9.148694 7.595588 7.557666 7.515906 7.905017 24 C 8.275295 6.769659 6.535005 6.570473 6.832999 25 C 7.311292 5.579274 5.285960 5.210503 5.525356 26 C 3.187475 2.502561 1.520227 2.534745 3.002297 27 C 3.547435 3.557400 2.528983 3.631944 3.689085 28 C 4.179703 4.690362 3.804121 4.784726 4.699763 29 C 4.498669 5.047430 4.346545 5.135826 5.140771 30 C 4.214206 4.366170 3.844328 4.425915 4.669259 31 C 3.565252 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519124 4.804051 5.818811 34 H 4.338198 2.656878 1.921419 2.480037 3.058308 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077948 5.685108 5.841077 4.953383 5.698573 37 H 8.522889 6.465569 6.754516 6.299388 7.053929 38 H 9.981500 8.251817 8.484826 8.258917 8.859734 39 H 8.529459 7.239279 6.882694 7.046286 7.166807 40 H 6.775893 5.112873 4.579453 4.582294 4.737584 41 H 3.843131 3.799797 2.721869 3.875353 3.838900 42 H 5.323013 6.092461 5.430840 6.189790 6.112521 43 H 4.883177 5.049012 4.694394 5.099570 5.382872 44 H 2.734004 1.090655 2.193161 2.815835 4.229575 45 H 3.311109 1.091196 2.181943 2.750393 4.185520 46 H 5.977937 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610850 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314765 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942654 3.759900 2.451800 2.424431 25 C 4.147987 3.760259 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879108 11.761414 8.698706 29 C 6.577019 8.976595 8.525818 12.817243 9.498397 30 C 5.864121 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742791 7.899976 7.000953 8.754396 7.067425 33 H 5.678761 7.567931 7.152580 11.175958 7.999196 34 H 2.422469 4.141949 3.118418 7.025000 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863004 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241524 9.657876 6.846730 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762129 8.637899 13.545659 9.826043 44 H 3.364397 5.084657 4.956124 9.801097 6.064940 45 H 2.554751 3.868025 3.482110 8.045063 4.412426 46 H 2.756352 4.800024 4.171412 8.521405 5.053209 47 H 2.703751 4.533908 4.422271 9.434093 5.598107 48 H 3.435150 5.727513 5.398276 10.192246 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970245 9.002728 8.953858 7.854240 6.653605 27 C 8.631956 9.526691 9.276600 8.065706 6.996300 28 C 10.018272 10.911239 10.636136 9.404709 8.362137 29 C 10.782667 11.776737 11.628587 10.451190 9.325331 30 C 10.267704 11.364889 11.380585 10.295888 9.077252 31 C 8.911576 10.035196 10.113273 9.079639 7.826282 32 H 7.823548 8.251848 7.974984 7.227005 6.743173 33 H 9.005233 9.959583 10.014589 9.120732 8.074705 34 H 5.036425 5.925827 5.772512 4.664979 3.476295 35 H 6.797579 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261303 5.278574 5.289398 4.289690 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959396 8.577513 7.315513 6.349748 42 H 11.861374 12.843068 12.665592 11.468492 10.366072 43 H 11.001868 12.151915 12.250624 11.211200 9.959063 44 H 7.010608 8.165469 8.485955 7.726772 6.498299 45 H 5.331466 6.429945 6.739188 6.040912 4.859262 46 H 6.417607 7.396497 7.258840 6.092105 4.864789 47 H 6.812400 7.961409 8.093380 7.110740 5.799116 48 H 7.819727 8.912241 8.891403 7.766863 6.490508 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522100 5.430757 6.214680 7.003684 7.075274 33 H 3.018911 3.481533 3.849934 3.845897 3.420908 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197048 37 H 8.273233 9.076805 10.449914 11.099997 10.460123 38 H 9.978295 10.545605 11.931023 12.767668 12.311512 39 H 8.081015 8.106320 9.389821 10.529017 10.516406 40 H 5.844112 6.074386 7.418330 8.428379 8.269220 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466086 5.684561 6.107403 5.411577 46 H 3.330386 3.686419 4.788445 5.494103 5.260597 47 H 4.010218 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207393 3.968320 4.286402 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384299 0.000000 33 H 2.973345 4.161866 0.000000 34 H 4.429093 4.954928 4.911333 0.000000 35 H 2.820579 7.100368 4.726613 3.485011 0.000000 36 H 7.826832 8.702824 8.494172 5.181378 5.218364 37 H 9.080443 8.285074 9.183312 5.565395 6.814435 38 H 10.967204 8.999707 10.797546 6.948122 8.936900 39 H 9.378643 7.280448 9.398048 4.963898 8.061438 40 H 7.076287 6.399150 7.495970 2.707404 5.603936 41 H 3.371094 5.068157 4.058608 3.174319 4.530464 42 H 3.392060 7.763989 4.608199 6.933763 6.070016 43 H 2.137565 7.881402 3.954681 6.553470 4.571053 44 H 2.792006 5.162235 2.694239 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052575 46 H 4.261736 7.299522 6.146615 2.623852 3.063630 47 H 4.435729 8.523282 6.748379 3.873242 2.518946 48 H 3.082653 7.767272 5.619041 3.724041 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325118 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737198 9.999334 7.254198 5.385861 42 H 11.086351 12.184539 13.838415 11.504259 9.449583 43 H 9.710695 11.110884 13.067703 11.483674 9.191352 44 H 5.971056 7.013139 8.966882 8.252889 6.073611 45 H 4.767243 5.424325 7.242405 6.626250 4.571494 46 H 5.816239 6.863623 8.427883 6.311719 3.970319 47 H 5.433849 7.013345 8.901917 7.516209 5.117607 48 H 6.732687 8.112857 9.909471 8.021013 5.636705 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503279 0.000000 45 H 4.540844 7.162932 6.064430 1.773673 0.000000 46 H 3.524547 6.458501 6.095856 4.759804 4.397126 47 H 4.917700 6.928898 6.018021 4.917780 4.842368 48 H 3.562239 5.191772 4.590873 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372095465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828185639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000019 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1345 730. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3136 811. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003237 -0.000002016 2 9 -0.000000488 -0.000001494 -0.000000848 3 9 0.000002319 0.000003047 0.000001477 4 8 0.000000724 0.000000754 0.000000478 5 7 -0.000002066 0.000000356 0.000000991 6 7 -0.000002592 0.000001941 0.000001693 7 7 -0.000002693 0.000002293 0.000002240 8 7 0.000000489 -0.000000897 -0.000000830 9 7 -0.000000024 0.000001672 0.000001126 10 6 -0.000002710 0.000002189 0.000002145 11 6 -0.000002659 0.000001446 0.000001634 12 6 -0.000001337 -0.000000251 0.000000032 13 6 0.000000002 -0.000000130 -0.000000063 14 6 0.000000845 -0.000001168 -0.000001158 15 6 0.000002404 -0.000001132 -0.000001343 16 6 0.000000438 -0.000001841 -0.000001187 17 6 -0.000000417 -0.000002755 -0.000001753 18 6 -0.000000137 -0.000001631 -0.000001091 19 6 -0.000000082 0.000001196 0.000000717 20 6 -0.000000075 -0.000000859 -0.000000667 21 6 -0.000000835 -0.000001425 -0.000000547 22 6 -0.000000823 -0.000000724 -0.000000260 23 6 0.000000033 0.000000403 0.000000320 24 6 0.000000762 0.000000931 0.000000537 25 6 0.000000832 0.000000289 -0.000000051 26 6 0.000000572 0.000000253 0.000000081 27 6 0.000001274 0.000001490 0.000000725 28 6 0.000001640 0.000001950 0.000000789 29 6 0.000001277 0.000001175 0.000000505 30 6 0.000000568 0.000000035 -0.000000124 31 6 0.000000249 -0.000000404 -0.000000365 32 1 -0.000003132 0.000003148 0.000002864 33 1 -0.000002360 0.000000932 0.000001093 34 1 0.000000639 0.000000504 0.000000105 35 1 0.000000413 -0.000001997 -0.000001419 36 1 -0.000000819 -0.000003452 -0.000002141 37 1 -0.000001476 -0.000002285 -0.000001141 38 1 -0.000001452 -0.000001100 -0.000000396 39 1 0.000001354 0.000001873 0.000000883 40 1 0.000001350 0.000000661 0.000000110 41 1 0.000001605 0.000002084 0.000001018 42 1 0.000001566 0.000001547 0.000000649 43 1 0.000000274 -0.000000577 -0.000000433 44 1 -0.000001909 -0.000001024 -0.000000194 45 1 -0.000001806 -0.000000730 -0.000000091 46 1 0.000002900 -0.000000347 -0.000000920 47 1 0.000002906 -0.000001895 -0.000001960 48 1 0.000002787 -0.000000813 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003452 RMS 0.000001453 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 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= 1.27D-11 DEPred=-1.64D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.25317451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24157 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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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 0.000026 0.000004 NO Predicted change in Energy=-1.798593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453627 9.489745 0.045722 4 8 0 1.048727 8.394755 4.496551 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099154 10.864259 5.943972 7 7 0 2.720117 12.465419 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815263 4.274205 11.918043 10 6 0 3.051926 11.679426 5.526767 11 6 0 1.474366 12.097745 4.227889 12 6 0 -0.145480 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387694 8.318530 4.368460 15 6 0 -1.373740 7.096058 3.443590 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201462 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017585 4.745701 11.214965 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089192 6.422521 10.051705 22 6 0 0.858093 5.860013 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254315 5.359012 8.967168 25 6 0 1.297617 5.920766 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341933 9.809627 0.732617 29 6 0 0.382598 10.608160 0.125778 30 6 0 -0.760673 10.930797 0.851129 31 6 0 -0.902511 10.449401 2.143533 32 1 0 4.019779 11.711734 6.008390 33 1 0 0.825644 12.483184 3.454277 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951525 4.121466 36 1 0 -2.739455 7.102573 8.976082 37 1 0 -0.985693 6.857048 10.482778 38 1 0 0.698365 5.840182 11.965563 39 1 0 3.167656 4.944089 8.553197 40 1 0 1.457883 5.943487 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966639 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058495 4.867394 45 1 0 -0.283428 10.075678 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487756 3.597700 48 1 0 -1.344308 7.409096 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869600 5.494344 2.822010 0.000000 6 N 5.903542 5.169921 6.066654 3.049077 1.349048 7 N 7.600613 5.291536 5.338551 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620655 13.038708 8.928112 10.060435 10 C 7.186168 5.817396 5.932497 3.982866 2.080086 11 C 6.561675 3.987723 5.025052 3.737042 1.345318 12 C 4.052626 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943414 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245056 17 C 1.715362 6.297667 9.523103 4.945673 5.866503 18 C 2.542094 6.307699 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148086 7.894877 9.063115 20 C 3.980493 7.581795 9.431817 4.690863 5.974303 21 C 4.701271 8.664651 10.770027 6.003690 6.946044 22 C 6.075834 9.885875 11.548669 6.882479 7.847686 23 C 6.760518 10.151416 11.123767 6.684768 7.900946 24 C 6.290487 9.250085 9.833356 5.536749 7.061141 25 C 4.973159 7.935798 8.917140 4.407167 6.050367 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576945 29 C 7.845739 3.620655 2.355084 4.944346 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638898 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976563 6.891719 6.553127 4.702676 3.121997 33 H 6.739754 3.371370 4.819674 4.225087 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216569 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785041 37 H 4.427606 8.672826 11.300095 6.506790 7.189658 38 H 6.778053 10.747002 12.588998 7.901565 8.687694 39 H 7.115990 9.694362 9.672123 5.731782 7.401204 40 H 4.910689 7.321567 7.925037 3.572328 5.577189 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376945 44 H 4.115163 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648063 5.540257 2.598878 5.137938 47 H 3.519451 4.381916 6.627878 3.930628 5.937805 48 H 4.645583 3.478846 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058883 11.125118 7.617773 0.000000 10 C 1.321489 1.358154 5.688572 9.811645 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329808 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954998 17 C 5.975125 7.989151 2.304894 7.760507 7.295616 18 C 5.184256 7.302423 1.376093 6.856753 6.486252 19 C 8.127954 10.255570 6.472094 1.163149 8.968463 20 C 5.548376 7.778867 2.454813 5.389979 6.765616 21 C 6.433612 8.692753 3.724316 4.831485 7.614246 22 C 7.146324 9.399243 4.867690 3.508778 8.213940 23 C 7.079878 9.276805 5.075494 2.592391 8.043679 24 C 6.282638 8.422723 4.238721 3.510132 7.240178 25 C 5.466492 7.634807 2.858025 4.833092 6.560812 26 C 3.970483 4.236545 4.396729 11.259696 4.553498 27 C 4.302745 4.256872 5.161150 11.412796 4.605526 28 C 5.370647 4.787573 6.516200 12.722893 5.422555 29 C 6.071534 5.271234 7.188679 13.818816 6.119118 30 C 5.841240 5.250465 6.664541 13.701313 6.079305 31 C 4.860600 4.753981 5.332191 12.487252 5.347598 32 H 2.100277 2.150284 6.310782 9.501719 1.081547 33 H 3.231305 2.149673 6.098002 12.163902 3.146042 34 H 3.220331 4.959841 1.883494 8.088090 4.327508 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837844 8.880967 3.348658 7.721342 8.147726 37 H 6.795203 9.018870 4.065622 5.637397 8.007480 38 H 7.966374 10.206091 5.828414 3.488495 9.005227 39 H 6.557298 8.569887 4.881159 3.491465 7.384946 40 H 5.086935 7.130994 2.510436 5.649562 6.148271 41 H 4.084769 4.315097 4.907272 10.598836 4.391769 42 H 7.009735 5.978387 8.265159 14.817330 6.928576 43 H 6.645931 5.945742 7.426261 14.618493 6.865300 44 H 3.260385 3.971236 4.055452 10.893037 4.124816 45 H 2.520154 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840562 2.961151 9.583724 6.565426 47 H 6.613383 7.834642 3.474054 10.542410 7.680085 48 H 6.031493 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259304 8.881903 8.854027 8.890794 9.230503 20 C 7.305621 5.296643 5.227193 4.916818 5.465515 21 C 8.280683 6.320728 6.463671 6.130272 6.765419 22 C 9.149054 7.396785 7.524678 7.324619 7.873633 23 C 9.148671 7.595588 7.557667 7.515908 7.905023 24 C 8.275241 6.769639 6.534992 6.570471 6.833009 25 C 7.311241 5.579252 5.285945 5.210501 5.525367 26 C 3.187478 2.502562 1.520227 2.534744 3.002294 27 C 3.547433 3.557402 2.528983 3.631941 3.689080 28 C 4.179707 4.690364 3.804121 4.784724 4.699756 29 C 4.498682 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519118 4.804054 5.818808 34 H 4.338180 2.656879 1.921419 2.480038 3.058313 35 H 4.872052 2.747354 2.170375 1.093202 2.158649 36 H 8.077955 5.685117 5.841079 4.953382 5.698569 37 H 8.522935 6.465615 6.754542 6.299398 7.053925 38 H 9.981526 8.251849 8.484845 8.258924 8.859732 39 H 8.529379 7.239244 6.882671 7.046282 7.166821 40 H 6.775813 5.112829 4.579423 4.582288 4.737601 41 H 3.843121 3.799800 2.721869 3.875350 3.838896 42 H 5.323027 6.092463 5.430839 6.189787 6.112515 43 H 4.883198 5.049011 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977927 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742777 7.899956 7.000926 8.754338 7.067387 33 H 5.678767 7.567945 7.152582 11.175936 7.999190 34 H 2.422469 4.141950 3.118419 7.024998 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727793 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657872 6.846727 42 H 7.644975 10.048181 9.605933 13.832880 10.571232 43 H 6.508796 8.762132 8.637901 13.545657 9.826044 44 H 3.364409 5.084675 4.956138 9.801102 6.064950 45 H 2.554749 3.868031 3.482116 8.045068 4.412432 46 H 2.756353 4.800023 4.171415 8.521415 5.053214 47 H 2.703748 4.533900 4.422268 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970259 9.002739 8.953857 7.854226 6.653590 27 C 8.631968 9.526700 9.276597 8.065690 6.996282 28 C 10.018283 10.911249 10.636134 9.404693 8.362120 29 C 10.782680 11.776748 11.628585 10.451175 9.325315 30 C 10.267718 11.364901 11.380584 10.295875 9.077238 31 C 8.911590 10.035208 10.113273 9.079626 7.826268 32 H 7.823542 8.251832 7.974930 7.226916 6.743089 33 H 9.005255 9.959597 10.014572 9.120686 8.074661 34 H 5.036437 5.925837 5.772511 4.664965 3.476278 35 H 6.797584 8.063925 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278579 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959404 8.577509 7.315495 6.349728 42 H 11.861387 12.843078 12.665589 11.468476 10.366056 43 H 11.001882 12.151927 12.250624 11.211188 9.959050 44 H 7.010640 8.165496 8.485961 7.726759 6.498284 45 H 5.331495 6.429970 6.739193 6.040897 4.859243 46 H 6.417608 7.396499 7.258849 6.092120 4.864804 47 H 6.812390 7.961402 8.093385 7.110755 5.799132 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522115 5.430779 6.214712 7.003719 7.075304 33 H 3.018906 3.481517 3.849921 3.845895 3.420918 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273258 9.076829 10.449938 11.100023 10.460149 38 H 9.978313 10.545622 11.931041 12.767687 12.311531 39 H 8.080991 8.106291 9.389792 10.528990 10.516382 40 H 5.844082 6.074352 7.418297 8.428349 8.269193 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686409 4.788433 5.494093 5.260589 47 H 4.010216 4.749822 5.681561 6.005107 5.436762 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384320 0.000000 33 H 2.973355 4.161866 0.000000 34 H 4.429093 4.954908 4.911315 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826836 8.702804 8.494189 5.181379 5.218363 37 H 9.080469 8.285099 9.183364 5.565416 6.814445 38 H 10.967223 8.999712 10.797577 6.948137 8.936907 39 H 9.378620 7.280328 9.397977 4.963875 8.061432 40 H 7.076261 6.399037 7.495898 2.707366 5.603929 41 H 3.371094 5.068175 4.058585 3.174317 4.530463 42 H 3.392060 7.764029 4.608198 6.933762 6.070017 43 H 2.137565 7.881432 3.954699 6.553470 4.571054 44 H 2.792002 5.162236 2.694248 3.639106 2.571645 45 H 4.094196 4.606679 3.797308 2.549810 3.052565 46 H 4.261730 7.299515 6.146603 2.623857 3.063630 47 H 4.435728 8.523276 6.748380 3.873245 2.518947 48 H 3.082649 7.767279 5.619038 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303320 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962364 2.478616 0.000000 41 H 8.189047 8.737220 9.999350 7.254168 5.385824 42 H 11.086352 12.184564 13.838434 11.504232 9.449554 43 H 9.710699 11.110911 13.067722 11.483651 9.191327 44 H 5.971075 7.013192 8.966919 8.252860 6.073577 45 H 4.767249 5.424374 7.242441 6.626221 4.571454 46 H 5.816237 6.863620 8.427883 6.311737 3.970342 47 H 5.433840 7.013327 8.901905 7.516231 5.117635 48 H 6.732682 8.112856 9.909472 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524537 6.458490 6.095849 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917785 4.842363 48 H 3.562238 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372522252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828612715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000020 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2771 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000003209 -0.000002122 2 9 -0.000000443 -0.000001547 -0.000000940 3 9 0.000002325 0.000003055 0.000001432 4 8 0.000000624 0.000000938 0.000000305 5 7 -0.000002102 0.000001166 0.000001068 6 7 -0.000002147 0.000000985 0.000001327 7 7 -0.000003147 0.000002441 0.000002189 8 7 0.000000382 -0.000001087 -0.000000656 9 7 -0.000000038 0.000001714 0.000001112 10 6 -0.000003016 0.000002511 0.000002519 11 6 -0.000002278 0.000001045 0.000001244 12 6 -0.000001595 -0.000000445 0.000000231 13 6 0.000000361 -0.000000062 -0.000000142 14 6 0.000000809 -0.000001421 -0.000000972 15 6 0.000002503 -0.000001029 -0.000001283 16 6 0.000000335 -0.000001599 -0.000001243 17 6 -0.000000440 -0.000002874 -0.000001767 18 6 0.000000052 -0.000001512 -0.000001028 19 6 0.000000054 0.000001054 0.000000824 20 6 -0.000000033 -0.000000913 -0.000000503 21 6 -0.000000828 -0.000001322 -0.000000829 22 6 -0.000000827 -0.000000704 -0.000000289 23 6 -0.000000117 0.000000508 0.000000286 24 6 0.000000724 0.000000963 0.000000354 25 6 0.000000669 0.000000248 0.000000049 26 6 0.000000604 0.000000419 0.000000085 27 6 0.000001338 0.000001524 0.000000631 28 6 0.000001632 0.000001883 0.000000951 29 6 0.000001290 0.000001219 0.000000455 30 6 0.000000579 0.000000019 -0.000000123 31 6 0.000000223 -0.000000347 -0.000000260 32 1 -0.000003141 0.000003165 0.000002848 33 1 -0.000002294 0.000000808 0.000001198 34 1 0.000000503 0.000000478 0.000000266 35 1 0.000000393 -0.000001990 -0.000001428 36 1 -0.000000790 -0.000003524 -0.000002087 37 1 -0.000001479 -0.000002238 -0.000001135 38 1 -0.000001440 -0.000001079 -0.000000342 39 1 0.000001365 0.000001826 0.000000893 40 1 0.000001345 0.000000649 0.000000092 41 1 0.000001563 0.000002110 0.000000984 42 1 0.000001556 0.000001547 0.000000639 43 1 0.000000268 -0.000000577 -0.000000461 44 1 -0.000001900 -0.000001038 -0.000000246 45 1 -0.000001788 -0.000000675 0.000000027 46 1 0.000002848 -0.000000333 -0.000000935 47 1 0.000002889 -0.000001917 -0.000001977 48 1 0.000002788 -0.000000837 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000051 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= -1.86D-11 DEPred=-1.80D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.07998846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 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0.00000 0.00000 -3.13832 D30 0.93287 0.00000 0.00000 0.00001 0.00001 0.93288 D31 3.05601 0.00000 0.00000 0.00001 0.00001 3.05602 D32 -1.11410 0.00000 0.00000 0.00001 0.00001 -1.11409 D33 3.05554 0.00000 0.00000 0.00001 0.00001 3.05555 D34 -1.10450 -0.00000 0.00000 0.00001 0.00001 -1.10449 D35 1.00857 0.00000 0.00000 0.00001 0.00001 1.00858 D36 -1.12918 0.00000 0.00000 0.00001 0.00001 -1.12917 D37 0.99396 0.00000 0.00000 0.00001 0.00001 0.99396 D38 3.10703 0.00000 0.00000 0.00001 0.00001 3.10704 D39 -1.03631 -0.00000 0.00000 0.00000 0.00000 -1.03630 D40 1.08311 0.00000 0.00000 0.00000 0.00000 1.08312 D41 -3.13415 -0.00000 0.00000 0.00000 0.00000 -3.13415 D42 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D43 -1.03239 0.00000 0.00000 0.00000 0.00000 -1.03239 D44 1.03353 0.00000 0.00000 0.00000 0.00000 1.03353 D45 1.03548 0.00000 0.00000 0.00000 0.00000 1.03549 D46 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D47 -1.06236 0.00000 0.00000 0.00000 0.00000 -1.06235 D48 -0.03652 0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.125310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701044 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453636 9.489757 0.045728 4 8 0 1.048730 8.394753 4.496553 5 7 0 1.085626 11.151012 5.101070 6 7 0 2.099162 10.864263 5.943952 7 7 0 2.720093 12.465445 4.470017 8 7 0 -0.528352 7.361659 6.474600 9 7 0 3.815255 4.274191 11.918044 10 6 0 3.051920 11.679447 5.526748 11 6 0 1.474345 12.097758 4.227886 12 6 0 -0.145478 10.401975 5.141276 13 6 0 -0.085825 9.166864 4.199561 14 6 0 -1.387690 8.318526 4.368460 15 6 0 -1.373732 7.096053 3.443591 16 6 0 -1.518340 7.871262 5.796139 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762693 19 6 0 3.017578 4.745689 11.214967 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089181 6.422543 10.051708 22 6 0 0.858101 5.860033 10.892433 23 6 0 2.036346 5.324087 10.351617 24 6 0 2.254298 5.358977 8.967166 25 6 0 1.297602 5.920734 8.135307 26 6 0 0.057076 9.646512 2.764080 27 6 0 1.197644 9.329747 2.026561 28 6 0 1.341940 9.809635 0.732622 29 6 0 0.382604 10.608166 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019777 11.711761 6.008362 33 1 0 0.825611 12.483196 3.454282 34 1 0 0.860968 7.951811 5.348073 35 1 0 -2.244079 8.951519 4.121464 36 1 0 -2.739453 7.102575 8.976084 37 1 0 -0.985671 6.857094 10.482781 38 1 0 0.698383 5.840222 11.965568 39 1 0 3.167628 4.944032 8.553194 40 1 0 1.457858 5.943437 7.062752 41 1 0 1.969176 8.714702 2.472979 42 1 0 0.530396 10.966648 -0.887193 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972228 11.058485 4.867403 45 1 0 -0.283418 10.075672 6.173364 46 1 0 -0.493022 6.482792 3.647104 47 1 0 -2.268684 6.487751 3.597697 48 1 0 -1.344296 7.409090 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887529 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869594 5.494334 2.822015 0.000000 6 N 5.903550 5.169914 6.066628 3.049074 1.349048 7 N 7.600610 5.291520 5.338544 4.400533 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620656 13.038712 8.928114 10.060451 10 C 7.186173 5.817384 5.932476 3.982874 2.080086 11 C 6.561667 3.987709 5.025050 3.737055 1.345318 12 C 4.052619 3.007533 5.792421 2.422961 1.441628 13 C 4.016800 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831055 15 C 3.744858 3.805213 5.650136 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297663 9.523105 4.945673 5.866505 18 C 2.542094 6.307696 8.759633 4.032416 5.282371 19 C 8.185281 11.505860 12.148090 7.894878 9.063131 20 C 3.980492 7.581794 9.431819 4.690864 5.974312 21 C 4.701271 8.664641 10.770021 6.003682 6.946035 22 C 6.075833 9.885867 11.548664 6.882472 7.847682 23 C 6.760517 10.151416 11.123771 6.684769 7.900960 24 C 6.290485 9.250092 9.833369 5.536760 7.061173 25 C 4.973157 7.935806 8.917153 4.407180 6.050399 26 C 5.253348 2.376715 3.627328 2.356213 2.963606 27 C 6.423284 3.627202 2.350919 2.645232 3.575215 28 C 7.601750 4.083195 1.345368 4.031754 4.576934 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922777 2.347202 3.613452 4.795263 4.638887 31 C 5.590263 1.356291 4.072519 3.683151 3.632072 32 H 7.976573 6.891708 6.553099 4.702683 3.121996 33 H 6.739737 3.371352 4.819687 4.225101 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263693 6.242584 3.360546 4.109055 36 H 2.451843 7.209381 10.602739 6.007183 6.785043 37 H 4.427606 8.672808 11.300081 6.506774 7.189633 38 H 6.778053 10.746990 12.588988 7.901554 8.687680 39 H 7.115987 9.694375 9.672144 5.731800 7.401249 40 H 4.910686 7.321582 7.925060 3.572354 5.577239 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884601 4.509107 2.598153 5.988993 6.016773 43 H 7.363397 2.559503 4.513596 5.765325 5.376934 44 H 4.115147 2.312184 6.119314 3.364116 2.073144 45 H 3.468118 3.841212 6.736668 2.722463 2.044616 46 H 4.222897 4.648066 5.540265 2.598876 5.137940 47 H 3.519457 4.381915 6.627883 3.930627 5.937805 48 H 4.645587 3.478849 4.927516 3.332806 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373334 0.000000 9 N 9.058907 11.125157 7.617772 0.000000 10 C 1.321489 1.358154 5.688591 9.811685 0.000000 11 C 2.203812 1.321254 5.611520 11.217245 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270816 4.339005 2.937754 9.936380 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829591 3.157884 10.329803 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975139 7.989157 2.304894 7.760505 7.295629 18 C 5.184272 7.302436 1.376093 6.856753 6.486271 19 C 8.127979 10.255607 6.472093 1.163149 8.968501 20 C 5.548396 7.778888 2.454813 5.389979 6.765643 21 C 6.433613 8.692753 3.724313 4.831485 7.614251 22 C 7.146329 9.399251 4.867688 3.508779 8.213952 23 C 7.079902 9.276838 5.075493 2.592391 8.043715 24 C 6.282680 8.422779 4.238722 3.510132 7.240236 25 C 5.466536 7.634859 2.858027 4.833092 6.560868 26 C 3.970469 4.236539 4.396731 11.259698 4.553488 27 C 4.302724 4.256869 5.161152 11.412799 4.605512 28 C 5.370623 4.787562 6.516202 12.722896 5.422534 29 C 6.071511 5.271215 7.188681 13.818819 6.119094 30 C 5.841222 5.250445 6.664542 13.701315 6.079284 31 C 4.860586 4.753965 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310804 9.501769 1.081547 33 H 3.231305 2.149673 6.098007 12.163922 3.146041 34 H 3.220338 4.959861 1.883495 8.088091 4.327524 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837859 8.880972 3.348658 7.721338 8.147741 37 H 6.795187 9.018848 4.065617 5.637398 8.007465 38 H 7.966369 10.206085 5.828411 3.488495 9.005226 39 H 6.557354 8.569963 4.881162 3.491464 7.385024 40 H 5.086995 7.131066 2.510440 5.649563 6.148346 41 H 4.084748 4.315103 4.907275 10.598840 4.391760 42 H 7.009711 5.978366 8.265161 14.817333 6.928550 43 H 6.645914 5.945718 7.426262 14.618494 6.865278 44 H 3.260386 3.971233 4.055445 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756952 46 H 5.585000 6.840573 2.961147 9.583716 6.565432 47 H 6.613384 7.834645 3.474052 10.542406 7.680089 48 H 6.031484 6.810634 4.159026 11.274087 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481197 17 C 7.158653 4.731506 4.782189 3.914761 4.692840 18 C 6.609503 4.329694 4.227928 3.662465 4.346790 19 C 10.259327 8.881904 8.854028 8.890793 9.230498 20 C 7.305633 5.296641 5.227193 4.916818 5.465513 21 C 8.280675 6.320711 6.463662 6.130268 6.765419 22 C 9.149053 7.396771 7.524670 7.324616 7.873632 23 C 9.148691 7.595588 7.557667 7.515906 7.905018 24 C 8.275281 6.769652 6.535001 6.570472 6.833002 25 C 7.311279 5.579267 5.285955 5.210502 5.525359 26 C 3.187474 2.502561 1.520227 2.534745 3.002297 27 C 3.547433 3.557400 2.528983 3.631943 3.689083 28 C 4.179702 4.690363 3.804121 4.784726 4.699761 29 C 4.498670 5.047430 4.346545 5.135825 5.140769 30 C 4.214208 4.366170 3.844328 4.425914 4.669257 31 C 3.565253 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519122 4.804050 5.818808 34 H 4.338194 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685112 5.841078 4.953383 5.698571 37 H 8.522907 6.465585 6.754525 6.299391 7.053927 38 H 9.981513 8.251828 8.484833 8.258919 8.859733 39 H 8.529437 7.239268 6.882687 7.046284 7.166811 40 H 6.775870 5.112859 4.579443 4.582292 4.737589 41 H 3.843128 3.799798 2.721869 3.875352 3.838899 42 H 5.323014 6.092462 5.430840 6.189789 6.112519 43 H 4.883179 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815836 4.229576 45 H 3.311110 1.091196 2.181943 2.750392 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707901 27 C 4.869647 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879109 11.761414 8.698706 29 C 6.577019 8.976596 8.525819 12.817243 9.498398 30 C 5.864122 8.199843 7.934000 12.646731 9.046243 31 C 4.513043 6.827968 6.574226 11.410095 7.713690 32 H 6.742790 7.899976 7.000951 8.754388 7.067421 33 H 5.678762 7.567936 7.152582 11.175954 7.999196 34 H 2.422469 4.141950 3.118419 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824613 2.747243 2.727791 4.584771 2.162842 38 H 6.863005 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026231 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241524 9.657876 6.846730 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637900 13.545659 9.826044 44 H 3.364399 5.084662 4.956127 9.801098 6.064942 45 H 2.554751 3.868029 3.482112 8.045064 4.412428 46 H 2.756352 4.800023 4.171413 8.521408 5.053210 47 H 2.703750 4.533904 4.422270 9.434094 5.598106 48 H 3.435150 5.727512 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970250 9.002732 8.953858 7.854236 6.653601 27 C 8.631961 9.526695 9.276600 8.065702 6.996295 28 C 10.018276 10.911243 10.636136 9.404705 8.362132 29 C 10.782672 11.776741 11.628587 10.451186 9.325327 30 C 10.267709 11.364894 11.380585 10.295884 9.077248 31 C 8.911581 10.035201 10.113273 9.079635 7.826278 32 H 7.823555 8.251853 7.974976 7.226985 6.743154 33 H 9.005242 9.959590 10.014587 9.120720 8.074693 34 H 5.036429 5.925831 5.772512 4.664975 3.476290 35 H 6.797580 8.063922 8.384217 7.524798 6.151430 36 H 2.939957 4.261302 5.278575 5.289400 4.289693 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180951 8.959400 8.577513 7.315508 6.349742 42 H 11.861379 12.843072 12.665592 11.468487 10.366067 43 H 11.001873 12.151919 12.250624 11.211196 9.959059 44 H 7.010617 8.165477 8.485956 7.726767 6.498293 45 H 5.331475 6.429953 6.739189 6.040906 4.859255 46 H 6.417607 7.396497 7.258843 6.092109 4.864793 47 H 6.812396 7.961406 8.093381 7.110745 5.799121 48 H 7.819727 8.912242 8.891405 7.766866 6.490511 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430761 6.214686 7.003691 7.075280 33 H 3.018908 3.481528 3.849930 3.845894 3.420908 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273241 9.076814 10.449922 11.100006 10.460132 38 H 9.978302 10.545612 11.931030 12.767675 12.311519 39 H 8.081008 8.106311 9.389812 10.529009 10.516399 40 H 5.844103 6.074375 7.418320 8.428370 8.269212 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466087 5.684561 6.107404 5.411577 46 H 3.330385 3.686416 4.788441 5.494100 5.260595 47 H 4.010218 4.749825 5.681564 6.005110 5.436764 48 H 2.665499 3.207392 3.968318 4.286400 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384303 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429093 4.954925 4.911328 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826834 8.702825 8.494178 5.181379 5.218364 37 H 9.080452 8.285091 9.183331 5.565402 6.814438 38 H 10.967210 8.999719 10.797559 6.948128 8.936902 39 H 9.378635 7.280418 9.398028 4.963891 8.061436 40 H 7.076279 6.399120 7.495948 2.707391 5.603934 41 H 3.371094 5.068162 4.058602 3.174319 4.530464 42 H 3.392060 7.763997 4.608197 6.933762 6.070016 43 H 2.137565 7.881407 3.954682 6.553470 4.571053 44 H 2.792006 5.162235 2.694241 3.639104 2.571641 45 H 4.094199 4.606681 3.797305 2.549806 3.052574 46 H 4.261734 7.299522 6.146611 2.623853 3.063630 47 H 4.435729 8.523281 6.748377 3.873242 2.518946 48 H 3.082652 7.767274 5.619037 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325112 0.000000 38 H 4.727501 2.463478 0.000000 39 H 6.303312 4.963165 4.306347 0.000000 40 H 4.756244 4.301419 4.962365 2.478616 0.000000 41 H 8.189049 8.737206 9.999340 7.254189 5.385849 42 H 11.086352 12.184548 13.838422 11.504251 9.449574 43 H 9.710697 11.110893 13.067710 11.483667 9.191344 44 H 5.971061 7.013155 8.966893 8.252878 6.073599 45 H 4.767248 5.424341 7.242417 6.626239 4.571480 46 H 5.816237 6.863621 8.427882 6.311724 3.970326 47 H 5.433845 7.013338 8.901912 7.516216 5.117616 48 H 6.732685 8.112856 9.909471 8.021016 5.636709 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503279 0.000000 45 H 4.540845 7.162932 6.064430 1.773673 0.000000 46 H 3.524544 6.458498 6.095854 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917780 4.842367 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371732066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827822274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000012 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3143 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2392 70. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003242 -0.000002050 2 9 -0.000000474 -0.000001499 -0.000000850 3 9 0.000002318 0.000003051 0.000001471 4 8 0.000000720 0.000000753 0.000000452 5 7 -0.000002110 0.000000296 0.000000894 6 7 -0.000002563 0.000001950 0.000001764 7 7 -0.000002682 0.000002191 0.000002263 8 7 0.000000474 -0.000000884 -0.000000831 9 7 -0.000000027 0.000001682 0.000001121 10 6 -0.000002675 0.000002280 0.000002084 11 6 -0.000002611 0.000001573 0.000001720 12 6 -0.000001392 -0.000000316 0.000000016 13 6 0.000000034 -0.000000127 -0.000000079 14 6 0.000000821 -0.000001199 -0.000001118 15 6 0.000002416 -0.000001113 -0.000001324 16 6 0.000000418 -0.000001805 -0.000001231 17 6 -0.000000454 -0.000002749 -0.000001736 18 6 -0.000000086 -0.000001656 -0.000001077 19 6 -0.000000056 0.000001169 0.000000741 20 6 -0.000000053 -0.000000881 -0.000000613 21 6 -0.000000846 -0.000001403 -0.000000625 22 6 -0.000000836 -0.000000716 -0.000000252 23 6 0.000000010 0.000000418 0.000000320 24 6 0.000000766 0.000000934 0.000000488 25 6 0.000000787 0.000000298 -0.000000036 26 6 0.000000552 0.000000276 0.000000076 27 6 0.000001274 0.000001501 0.000000719 28 6 0.000001649 0.000001935 0.000000814 29 6 0.000001276 0.000001186 0.000000495 30 6 0.000000573 0.000000033 -0.000000128 31 6 0.000000251 -0.000000420 -0.000000332 32 1 -0.000003166 0.000003140 0.000002846 33 1 -0.000002372 0.000000919 0.000001094 34 1 0.000000636 0.000000497 0.000000134 35 1 0.000000414 -0.000002002 -0.000001416 36 1 -0.000000810 -0.000003461 -0.000002129 37 1 -0.000001466 -0.000002276 -0.000001138 38 1 -0.000001443 -0.000001096 -0.000000379 39 1 0.000001362 0.000001857 0.000000888 40 1 0.000001350 0.000000653 0.000000111 41 1 0.000001603 0.000002086 0.000001015 42 1 0.000001566 0.000001548 0.000000648 43 1 0.000000271 -0.000000575 -0.000000438 44 1 -0.000001902 -0.000001017 -0.000000209 45 1 -0.000001802 -0.000000720 -0.000000070 46 1 0.000002891 -0.000000349 -0.000000925 47 1 0.000002905 -0.000001901 -0.000001967 48 1 0.000002788 -0.000000818 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003461 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000049 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= 2.96D-11 DEPred=-1.13D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.18945426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 -0.00000 0.00000 -0.00000 -0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 -0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 -0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00905 -0.00000 0.00000 -0.00001 -0.00001 0.00904 D9 3.06007 -0.00000 0.00000 -0.00001 -0.00001 3.06006 D10 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09635 -0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 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0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.077747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980037 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453627 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099155 10.864258 5.943971 7 7 0 2.720116 12.465419 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815263 4.274206 11.918043 10 6 0 3.051926 11.679426 5.526766 11 6 0 1.474365 12.097746 4.227890 12 6 0 -0.145479 10.401979 5.141273 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295587 8.058543 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017584 4.745701 11.214966 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089191 6.422523 10.051705 22 6 0 0.858093 5.860015 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254314 5.359010 8.967168 25 6 0 1.297617 5.920764 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449402 2.143533 32 1 0 4.019779 11.711734 6.008389 33 1 0 0.825642 12.483185 3.454278 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739455 7.102571 8.976082 37 1 0 -0.985692 6.857052 10.482777 38 1 0 0.698366 5.840186 11.965563 39 1 0 3.167654 4.944086 8.553197 40 1 0 1.457881 5.943483 7.062755 41 1 0 1.969169 8.714696 2.472974 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551547 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344307 7.409096 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869600 5.494343 2.822011 0.000000 6 N 5.903544 5.169920 6.066653 3.049077 1.349048 7 N 7.600614 5.291535 5.338551 4.400518 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620654 13.038709 8.928112 10.060435 10 C 7.186169 5.817395 5.932497 3.982866 2.080086 11 C 6.561676 3.987723 5.025052 3.737044 1.345318 12 C 4.052626 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943413 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245056 17 C 1.715362 6.297667 9.523103 4.945673 5.866503 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063115 20 C 3.980493 7.581794 9.431817 4.690863 5.974303 21 C 4.701271 8.664650 10.770027 6.003689 6.946043 22 C 6.075834 9.885874 11.548669 6.882478 7.847685 23 C 6.760518 10.151415 11.123768 6.684768 7.900946 24 C 6.290486 9.250085 9.833357 5.536750 7.061142 25 C 4.973159 7.935798 8.917141 4.407168 6.050368 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031754 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976564 6.891718 6.553126 4.702676 3.121997 33 H 6.739753 3.371370 4.819675 4.225088 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785041 37 H 4.427606 8.672824 11.300094 6.506788 7.189656 38 H 6.778053 10.747001 12.588997 7.901564 8.687692 39 H 7.115990 9.694363 9.672125 5.731783 7.401205 40 H 4.910689 7.321568 7.925039 3.572330 5.577192 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376944 44 H 4.115163 2.312180 6.119310 3.364116 2.073144 45 H 3.468119 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519450 4.381916 6.627878 3.930628 5.937805 48 H 4.645583 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373318 0.000000 9 N 9.058883 11.125119 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811646 0.000000 11 C 2.203812 1.321254 5.611511 11.217221 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975126 7.989152 2.304894 7.760506 7.295617 18 C 5.184257 7.302423 1.376093 6.856753 6.486253 19 C 8.127954 10.255571 6.472094 1.163149 8.968463 20 C 5.548376 7.778867 2.454813 5.389979 6.765617 21 C 6.433611 8.692752 3.724316 4.831485 7.614245 22 C 7.146323 9.399242 4.867690 3.508779 8.213939 23 C 7.079878 9.276805 5.075494 2.592391 8.043680 24 C 6.282639 8.422725 4.238721 3.510132 7.240180 25 C 5.466494 7.634809 2.858026 4.833092 6.560814 26 C 3.970482 4.236545 4.396729 11.259696 4.553498 27 C 4.302744 4.256872 5.161150 11.412797 4.605526 28 C 5.370646 4.787573 6.516200 12.722893 5.422554 29 C 6.071533 5.271233 7.188679 13.818816 6.119117 30 C 5.841239 5.250464 6.664541 13.701313 6.079304 31 C 4.860599 4.753980 5.332191 12.487252 5.347597 32 H 2.100277 2.150284 6.310782 9.501719 1.081547 33 H 3.231305 2.149673 6.098002 12.163901 3.146042 34 H 3.220332 4.959842 1.883494 8.088089 4.327508 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837845 8.880968 3.348658 7.721341 8.147728 37 H 6.795200 9.018868 4.065622 5.637397 8.007478 38 H 7.966372 10.206089 5.828414 3.488495 9.005225 39 H 6.557300 8.569890 4.881160 3.491465 7.384950 40 H 5.086938 7.130998 2.510436 5.649563 6.148275 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265159 14.817330 6.928575 43 H 6.645930 5.945741 7.426261 14.618493 6.865299 44 H 3.260385 3.971236 4.055451 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840563 2.961151 9.583724 6.565427 47 H 6.613384 7.834642 3.474054 10.542411 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808933 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505941 1.501793 2.481197 17 C 7.158655 4.731511 4.782190 3.914760 4.692838 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259304 8.881903 8.854027 8.890794 9.230503 20 C 7.305621 5.296643 5.227192 4.916818 5.465515 21 C 8.280682 6.320726 6.463670 6.130271 6.765419 22 C 9.149053 7.396783 7.524677 7.324619 7.873633 23 C 9.148671 7.595587 7.557666 7.515908 7.905023 24 C 8.275242 6.769639 6.534992 6.570471 6.833010 25 C 7.311242 5.579253 5.285945 5.210501 5.525367 26 C 3.187478 2.502562 1.520227 2.534744 3.002294 27 C 3.547434 3.557402 2.528983 3.631941 3.689080 28 C 4.179708 4.690364 3.804121 4.784724 4.699756 29 C 4.498682 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565265 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519119 4.804054 5.818809 34 H 4.338181 2.656878 1.921419 2.480038 3.058313 35 H 4.872052 2.747355 2.170376 1.093202 2.158649 36 H 8.077956 5.685117 5.841079 4.953382 5.698569 37 H 8.522932 6.465612 6.754541 6.299397 7.053926 38 H 9.981524 8.251846 8.484844 8.258923 8.859733 39 H 8.529382 7.239245 6.882672 7.046282 7.166821 40 H 6.775816 5.112831 4.579424 4.582289 4.737601 41 H 3.843122 3.799800 2.721869 3.875350 3.838896 42 H 5.323027 6.092462 5.430839 6.189788 6.112515 43 H 4.883197 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410093 7.713690 32 H 6.742777 7.899958 7.000927 8.754339 7.067388 33 H 5.678767 7.567945 7.152582 11.175936 7.999190 34 H 2.422469 4.141950 3.118419 7.024998 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241521 9.657873 6.846727 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545657 9.826044 44 H 3.364408 5.084675 4.956137 9.801101 6.064949 45 H 2.554749 3.868032 3.482115 8.045067 4.412431 46 H 2.756353 4.800022 4.171415 8.521415 5.053214 47 H 2.703748 4.533900 4.422269 9.434099 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854226 6.653590 27 C 8.631967 9.526700 9.276597 8.065691 6.996283 28 C 10.018283 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451176 9.325316 30 C 10.267717 11.364900 11.380584 10.295875 9.077238 31 C 8.911589 10.035207 10.113272 9.079626 7.826269 32 H 7.823542 8.251832 7.974931 7.226918 6.743092 33 H 9.005254 9.959595 10.014571 9.120687 8.074663 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315496 6.349729 42 H 11.861386 12.843078 12.665590 11.468477 10.366056 43 H 11.001881 12.151926 12.250623 11.211188 9.959050 44 H 7.010638 8.165494 8.485960 7.726759 6.498285 45 H 5.331493 6.429968 6.739192 6.040897 4.859243 46 H 6.417608 7.396500 7.258849 6.092120 4.864804 47 H 6.812391 7.961403 8.093385 7.110755 5.799132 48 H 7.819728 8.912244 8.891411 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430779 6.214711 7.003718 7.075303 33 H 3.018907 3.481518 3.849922 3.845896 3.420918 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271946 8.291977 9.588565 10.018196 9.197051 37 H 8.273257 9.076828 10.449936 11.100021 10.460148 38 H 9.978312 10.545621 11.931040 12.767686 12.311530 39 H 8.080992 8.106293 9.389794 10.528992 10.516383 40 H 5.844083 6.074354 7.418299 8.428351 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260590 47 H 4.010216 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973355 4.161866 0.000000 34 H 4.429093 4.954908 4.911316 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826836 8.702806 8.494189 5.181380 5.218363 37 H 9.080468 8.285097 9.183361 5.565415 6.814444 38 H 10.967221 8.999711 10.797575 6.948136 8.936906 39 H 9.378621 7.280331 9.397979 4.963876 8.061432 40 H 7.076263 6.399041 7.495901 2.707367 5.603930 41 H 3.371094 5.068175 4.058586 3.174317 4.530463 42 H 3.392060 7.764027 4.608199 6.933762 6.070017 43 H 2.137565 7.881431 3.954698 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549809 3.052566 46 H 4.261730 7.299515 6.146605 2.623858 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325101 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737219 9.999350 7.254169 5.385826 42 H 11.086352 12.184563 13.838433 11.504233 9.449556 43 H 9.710699 11.110909 13.067721 11.483652 9.191329 44 H 5.971075 7.013189 8.966917 8.252861 6.073578 45 H 4.767250 5.424371 7.242438 6.626221 4.571455 46 H 5.816236 6.863620 8.427883 6.311737 3.970342 47 H 5.433840 7.013328 8.901906 7.516231 5.117635 48 H 6.732682 8.112856 9.909472 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458490 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018019 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372395994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828486466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003209 -0.000002080 2 9 -0.000000474 -0.000001543 -0.000000930 3 9 0.000002324 0.000003056 0.000001440 4 8 0.000000642 0.000000920 0.000000325 5 7 -0.000002182 0.000001091 0.000001221 6 7 -0.000002195 0.000000975 0.000001243 7 7 -0.000003018 0.000002455 0.000002372 8 7 0.000000402 -0.000001093 -0.000000684 9 7 -0.000000079 0.000001731 0.000001077 10 6 -0.000002985 0.000002602 0.000002390 11 6 -0.000002290 0.000000954 0.000001163 12 6 -0.000001557 -0.000000369 0.000000241 13 6 0.000000325 -0.000000069 -0.000000134 14 6 0.000000820 -0.000001383 -0.000001003 15 6 0.000002486 -0.000001035 -0.000001297 16 6 0.000000376 -0.000001635 -0.000001217 17 6 -0.000000457 -0.000002873 -0.000001754 18 6 0.000000022 -0.000001491 -0.000001047 19 6 0.000000242 0.000000955 0.000000990 20 6 -0.000000037 -0.000000911 -0.000000513 21 6 -0.000000852 -0.000001314 -0.000000827 22 6 -0.000000948 -0.000000649 -0.000000238 23 6 -0.000000157 0.000000524 0.000000239 24 6 0.000000750 0.000000960 0.000000247 25 6 0.000000641 0.000000277 0.000000009 26 6 0.000000612 0.000000405 0.000000100 27 6 0.000001336 0.000001517 0.000000638 28 6 0.000001630 0.000001901 0.000000914 29 6 0.000001289 0.000001210 0.000000468 30 6 0.000000581 0.000000020 -0.000000134 31 6 0.000000243 -0.000000342 -0.000000287 32 1 -0.000003161 0.000003155 0.000002855 33 1 -0.000002337 0.000000839 0.000001148 34 1 0.000000507 0.000000490 0.000000239 35 1 0.000000396 -0.000001990 -0.000001430 36 1 -0.000000791 -0.000003514 -0.000002108 37 1 -0.000001459 -0.000002242 -0.000001133 38 1 -0.000001422 -0.000001080 -0.000000321 39 1 0.000001386 0.000001806 0.000000897 40 1 0.000001347 0.000000638 0.000000102 41 1 0.000001571 0.000002104 0.000000992 42 1 0.000001557 0.000001547 0.000000643 43 1 0.000000268 -0.000000577 -0.000000457 44 1 -0.000001895 -0.000001046 -0.000000236 45 1 -0.000001794 -0.000000684 0.000000018 46 1 0.000002862 -0.000000336 -0.000000930 47 1 0.000002891 -0.000001913 -0.000001973 48 1 0.000002789 -0.000000835 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000055 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= -5.41D-11 DEPred=-1.08D-11 R= 5.02D+00 Trust test= 5.02D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.61534111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -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 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.484196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980041 6.701044 2 9 0 -2.023377 10.794020 2.825016 3 9 0 2.453638 9.489761 0.045730 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085625 11.151012 5.101071 6 7 0 2.099161 10.864262 5.943951 7 7 0 2.720091 12.465447 4.470019 8 7 0 -0.528352 7.361657 6.474600 9 7 0 3.815255 4.274191 11.918044 10 6 0 3.051918 11.679448 5.526749 11 6 0 1.474342 12.097760 4.227888 12 6 0 -0.145479 10.401974 5.141276 13 6 0 -0.085825 9.166863 4.199561 14 6 0 -1.387689 8.318525 4.368459 15 6 0 -1.373731 7.096052 3.443590 16 6 0 -1.518340 7.871261 5.796138 17 6 0 -2.201460 7.295590 8.058545 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017578 4.745688 11.214966 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089178 6.422551 10.051708 22 6 0 0.858105 5.860040 10.892434 23 6 0 2.036346 5.324087 10.351616 24 6 0 2.254294 5.358969 8.967165 25 6 0 1.297599 5.920727 8.135306 26 6 0 0.057077 9.646512 2.764080 27 6 0 1.197645 9.329749 2.026561 28 6 0 1.341941 9.809637 0.732623 29 6 0 0.382605 10.608168 0.125784 30 6 0 -0.760669 10.930799 0.851133 31 6 0 -0.902507 10.449400 2.143535 32 1 0 4.019776 11.711762 6.008362 33 1 0 0.825608 12.483198 3.454285 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244079 8.951517 4.121463 36 1 0 -2.739452 7.102576 8.976084 37 1 0 -0.985664 6.857108 10.482782 38 1 0 0.698390 5.840235 11.965569 39 1 0 3.167622 4.944019 8.553192 40 1 0 1.457852 5.943424 7.062750 41 1 0 1.969177 8.714704 2.472979 42 1 0 0.530398 10.966650 -0.887192 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972229 11.058484 4.867402 45 1 0 -0.283420 10.075671 6.173364 46 1 0 -0.493021 6.482791 3.647103 47 1 0 -2.268682 6.487749 3.597696 48 1 0 -1.344294 7.409089 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869594 5.494333 2.822015 0.000000 6 N 5.903549 5.169914 6.066624 3.049073 1.349048 7 N 7.600608 5.291520 5.338544 4.400535 2.190307 8 N 2.553942 5.228353 7.399423 2.732607 4.341740 9 N 9.345730 12.620656 13.038712 8.928113 10.060451 10 C 7.186172 5.817384 5.932473 3.982875 2.080086 11 C 6.561665 3.987709 5.025051 3.737057 1.345318 12 C 4.052618 3.007533 5.792421 2.422961 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474239 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744860 3.805212 5.650137 2.943411 5.023780 16 C 1.736077 4.198232 7.173796 2.924519 4.245058 17 C 1.715362 6.297662 9.523105 4.945673 5.866503 18 C 2.542094 6.307696 8.759633 4.032415 5.282370 19 C 8.185281 11.505860 12.148090 7.894878 9.063130 20 C 3.980492 7.581793 9.431819 4.690863 5.974311 21 C 4.701271 8.664638 10.770019 6.003679 6.946029 22 C 6.075833 9.885865 11.548662 6.882470 7.847677 23 C 6.760517 10.151415 11.123771 6.684769 7.900959 24 C 6.290484 9.250094 9.833371 5.536762 7.061177 25 C 4.973156 7.935807 8.917156 4.407182 6.050404 26 C 5.253348 2.376715 3.627328 2.356213 2.963605 27 C 6.423284 3.627202 2.350919 2.645232 3.575214 28 C 7.601750 4.083195 1.345368 4.031754 4.576933 29 C 7.845738 3.620655 2.355084 4.944346 5.053949 30 C 6.922776 2.347202 3.613452 4.795263 4.638886 31 C 5.590263 1.356292 4.072519 3.683151 3.632072 32 H 7.976571 6.891708 6.553096 4.702683 3.121996 33 H 6.739735 3.371352 4.819689 4.225103 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263692 6.242584 3.360546 4.109055 36 H 2.451844 7.209380 10.602739 6.007182 6.785040 37 H 4.427606 8.672802 11.300076 6.506769 7.189622 38 H 6.778053 10.746986 12.588984 7.901550 8.687672 39 H 7.115987 9.694379 9.672149 5.731804 7.401258 40 H 4.910685 7.321586 7.925066 3.572360 5.577249 41 H 6.562664 4.515304 2.593638 2.245984 3.690952 42 H 8.884601 4.509107 2.598153 5.988993 6.016773 43 H 7.363396 2.559503 4.513596 5.765325 5.376934 44 H 4.115145 2.312184 6.119313 3.364116 2.073144 45 H 3.468116 3.841212 6.736667 2.722463 2.044616 46 H 4.222898 4.648066 5.540267 2.598876 5.137940 47 H 3.519459 4.381915 6.627884 3.930627 5.937805 48 H 4.645588 3.478849 4.927517 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410630 6.373335 0.000000 9 N 9.058907 11.125158 7.617773 0.000000 10 C 1.321489 1.358154 5.688592 9.811685 0.000000 11 C 2.203812 1.321254 5.611520 11.217246 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270815 4.339006 2.937754 9.936380 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701946 6.829592 3.157883 10.329803 6.703241 16 C 4.697470 6.389791 1.303871 8.880533 5.955008 17 C 5.975137 7.989155 2.304894 7.760505 7.295628 18 C 5.184271 7.302435 1.376093 6.856753 6.486270 19 C 8.127979 10.255608 6.472093 1.163149 8.968502 20 C 5.548395 7.778888 2.454813 5.389979 6.765642 21 C 6.433607 8.692746 3.724312 4.831485 7.614244 22 C 7.146323 9.399245 4.867687 3.508779 8.213946 23 C 7.079901 9.276838 5.075493 2.592392 8.043715 24 C 6.282685 8.422785 4.238722 3.510132 7.240243 25 C 5.466542 7.634865 2.858028 4.833092 6.560875 26 C 3.970467 4.236540 4.396731 11.259698 4.553487 27 C 4.302721 4.256869 5.161153 11.412799 4.605511 28 C 5.370620 4.787562 6.516203 12.722896 5.422532 29 C 6.071509 5.271215 7.188681 13.818819 6.119093 30 C 5.841220 5.250445 6.664542 13.701315 6.079283 31 C 4.860585 4.753966 5.332191 12.487254 5.347582 32 H 2.100277 2.150284 6.310805 9.501770 1.081547 33 H 3.231305 2.149673 6.098007 12.163922 3.146041 34 H 3.220337 4.959862 1.883495 8.088091 4.327525 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837857 8.880969 3.348658 7.721338 8.147738 37 H 6.795176 9.018836 4.065615 5.637399 8.007453 38 H 7.966360 10.206075 5.828411 3.488496 9.005216 39 H 6.557364 8.569975 4.881162 3.491465 7.385036 40 H 5.087007 7.131079 2.510441 5.649563 6.148359 41 H 4.084745 4.315103 4.907276 10.598840 4.391758 42 H 7.009709 5.978366 8.265161 14.817333 6.928548 43 H 6.645913 5.945718 7.426262 14.618494 6.865277 44 H 3.260386 3.971232 4.055445 10.893034 4.124815 45 H 2.520158 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840574 2.961147 9.583716 6.565433 47 H 6.613383 7.834646 3.474052 10.542406 7.680089 48 H 6.031483 6.810635 4.159025 11.274086 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158651 4.731504 4.782188 3.914761 4.692841 18 C 6.609502 4.329693 4.227928 3.662465 4.346791 19 C 10.259327 8.881904 8.854028 8.890793 9.230498 20 C 7.305632 5.296640 5.227192 4.916817 5.465513 21 C 8.280668 6.320706 6.463659 6.130267 6.765420 22 C 9.149047 7.396767 7.524668 7.324615 7.873632 23 C 9.148691 7.595587 7.557666 7.515906 7.905018 24 C 8.275286 6.769655 6.535003 6.570472 6.833001 25 C 7.311285 5.579271 5.285957 5.210503 5.525358 26 C 3.187474 2.502561 1.520227 2.534745 3.002297 27 C 3.547434 3.557400 2.528983 3.631943 3.689084 28 C 4.179702 4.690362 3.804121 4.784726 4.699762 29 C 4.498670 5.047430 4.346545 5.135826 5.140770 30 C 4.214208 4.366170 3.844328 4.425915 4.669258 31 C 3.565253 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591208 7.548029 33 H 1.080685 2.849639 3.519123 4.804051 5.818810 34 H 4.338195 2.656878 1.921419 2.480037 3.058309 35 H 4.872045 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685110 5.841077 4.953383 5.698572 37 H 8.522896 6.465576 6.754520 6.299389 7.053928 38 H 9.981504 8.251821 8.484829 8.258918 8.859734 39 H 8.529447 7.239274 6.882691 7.046285 7.166810 40 H 6.775881 5.112866 4.579449 4.582293 4.737587 41 H 3.843128 3.799797 2.721869 3.875352 3.838900 42 H 5.323015 6.092462 5.430840 6.189789 6.112520 43 H 4.883179 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815835 4.229576 45 H 3.311109 1.091196 2.181943 2.750392 4.185519 46 H 5.977935 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693610 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032595 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942655 3.759900 2.451801 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207846 6.707900 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879108 11.761414 8.698706 29 C 6.577019 8.976596 8.525818 12.817243 9.498398 30 C 5.864121 8.199842 7.933999 12.646731 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742790 7.899974 7.000950 8.754388 7.067420 33 H 5.678762 7.567934 7.152580 11.175955 7.999195 34 H 2.422469 4.141949 3.118418 7.025000 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673367 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048180 9.605933 13.832883 10.571233 43 H 6.508795 8.762130 8.637899 13.545659 9.826043 44 H 3.364399 5.084660 4.956126 9.801098 6.064941 45 H 2.554751 3.868027 3.482111 8.045064 4.412427 46 H 2.756352 4.800023 4.171412 8.521407 5.053209 47 H 2.703751 4.533906 4.422271 9.434094 5.598107 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953858 7.854237 6.653603 27 C 8.631958 9.526692 9.276599 8.065704 6.996298 28 C 10.018273 10.911240 10.636136 9.404707 8.362135 29 C 10.782669 11.776739 11.628587 10.451188 9.325329 30 C 10.267706 11.364891 11.380585 10.295886 9.077250 31 C 8.911578 10.035198 10.113273 9.079637 7.826280 32 H 7.823548 8.251846 7.974976 7.226992 6.743161 33 H 9.005236 9.959585 10.014586 9.120725 8.074699 34 H 5.036427 5.925829 5.772512 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939958 4.261303 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180949 8.959397 8.577512 7.315510 6.349745 42 H 11.861376 12.843069 12.665591 11.468489 10.366069 43 H 11.001870 12.151916 12.250624 11.211198 9.959061 44 H 7.010612 8.165473 8.485955 7.726770 6.498297 45 H 5.331470 6.429949 6.739188 6.040910 4.859259 46 H 6.417607 7.396497 7.258842 6.092107 4.864791 47 H 6.812398 7.961408 8.093381 7.110743 5.799119 48 H 7.819727 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522102 5.430759 6.214684 7.003689 7.075278 33 H 3.018910 3.481530 3.849932 3.845896 3.420909 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271945 8.291978 9.588566 10.018195 9.197049 37 H 8.273236 9.076809 10.449917 11.100001 10.460127 38 H 9.978298 10.545608 11.931026 12.767671 12.311515 39 H 8.081012 8.106315 9.389816 10.529013 10.516403 40 H 5.844108 6.074381 7.418325 8.428375 8.269216 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951900 4.023864 45 H 3.453018 4.466086 5.684561 6.107403 5.411576 46 H 3.330386 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665500 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384302 0.000000 33 H 2.973346 4.161866 0.000000 34 H 4.429093 4.954925 4.911330 0.000000 35 H 2.820579 7.100368 4.726614 3.485011 0.000000 36 H 7.826833 8.702823 8.494175 5.181379 5.218364 37 H 9.080446 8.285079 9.183320 5.565398 6.814436 38 H 10.967207 8.999708 10.797551 6.948125 8.936901 39 H 9.378639 7.280431 9.398037 4.963895 8.061437 40 H 7.076284 6.399134 7.495959 2.707398 5.603935 41 H 3.371094 5.068160 4.058604 3.174319 4.530464 42 H 3.392060 7.763995 4.608198 6.933762 6.070017 43 H 2.137565 7.881406 3.954683 6.553470 4.571053 44 H 2.792006 5.162235 2.694240 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052574 46 H 4.261735 7.299522 6.146613 2.623853 3.063630 47 H 4.435729 8.523281 6.748378 3.873242 2.518946 48 H 3.082652 7.767273 5.619039 3.724042 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325115 0.000000 38 H 4.727502 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737201 9.999337 7.254193 5.385856 42 H 11.086352 12.184543 13.838418 11.504255 9.449579 43 H 9.710696 11.110888 13.067706 11.483671 9.191348 44 H 5.971060 7.013147 8.966887 8.252884 6.073606 45 H 4.767245 5.424332 7.242410 6.626245 4.571488 46 H 5.816238 6.863622 8.427883 6.311722 3.970323 47 H 5.433847 7.013342 8.901915 7.516213 5.117612 48 H 6.732686 8.112857 9.909471 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948250 4.503278 0.000000 45 H 4.540845 7.162932 6.064429 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917700 6.928897 6.018020 4.917780 4.842367 48 H 3.562239 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371975103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828065283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2435 1400. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000306 -0.000003233 -0.000002064 2 9 -0.000000462 -0.000001494 -0.000000858 3 9 0.000002326 0.000003047 0.000001469 4 8 0.000000718 0.000000760 0.000000460 5 7 -0.000001970 0.000000383 0.000000821 6 7 -0.000002589 0.000001973 0.000001851 7 7 -0.000002802 0.000002213 0.000002146 8 7 0.000000454 -0.000000874 -0.000000819 9 7 0.000000020 0.000001649 0.000001164 10 6 -0.000002674 0.000002161 0.000002152 11 6 -0.000002692 0.000001603 0.000001700 12 6 -0.000001376 -0.000000307 0.000000008 13 6 -0.000000012 -0.000000146 -0.000000085 14 6 0.000000832 -0.000001188 -0.000001126 15 6 0.000002408 -0.000001128 -0.000001334 16 6 0.000000409 -0.000001810 -0.000001243 17 6 -0.000000392 -0.000002752 -0.000001754 18 6 -0.000000085 -0.000001682 -0.000001033 19 6 -0.000000235 0.000001280 0.000000586 20 6 -0.000000058 -0.000000867 -0.000000648 21 6 -0.000000806 -0.000001428 -0.000000608 22 6 -0.000000756 -0.000000753 -0.000000280 23 6 0.000000048 0.000000398 0.000000328 24 6 0.000000751 0.000000927 0.000000598 25 6 0.000000805 0.000000289 0.000000008 26 6 0.000000572 0.000000261 0.000000058 27 6 0.000001259 0.000001499 0.000000735 28 6 0.000001643 0.000001933 0.000000821 29 6 0.000001281 0.000001184 0.000000495 30 6 0.000000555 0.000000034 -0.000000104 31 6 0.000000243 -0.000000424 -0.000000346 32 1 -0.000003123 0.000003142 0.000002866 33 1 -0.000002320 0.000000904 0.000001151 34 1 0.000000643 0.000000495 0.000000120 35 1 0.000000421 -0.000002007 -0.000001412 36 1 -0.000000824 -0.000003457 -0.000002122 37 1 -0.000001480 -0.000002278 -0.000001134 38 1 -0.000001449 -0.000001095 -0.000000406 39 1 0.000001337 0.000001873 0.000000890 40 1 0.000001353 0.000000653 0.000000107 41 1 0.000001600 0.000002088 0.000001012 42 1 0.000001567 0.000001549 0.000000642 43 1 0.000000273 -0.000000575 -0.000000438 44 1 -0.000001901 -0.000001024 -0.000000195 45 1 -0.000001800 -0.000000721 -0.000000078 46 1 0.000002893 -0.000000347 -0.000000924 47 1 0.000002910 -0.000001896 -0.000001965 48 1 0.000002788 -0.000000816 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000054 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= 6.64D-11 DEPred=-1.48D-11 R=-4.47D+00 Trust test=-4.47D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.81771266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -1.06236 D48 -0.03652 -0.00000 0.00000 0.00000 0.00000 -0.03652 D49 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13798 D50 2.03872 -0.00000 0.00000 0.00000 0.00000 2.03873 D51 -1.06274 -0.00000 0.00000 0.00000 0.00000 -1.06274 D52 -2.14296 0.00000 0.00000 0.00000 0.00000 -2.14295 D53 1.03877 0.00000 0.00000 0.00000 0.00000 1.03877 D54 1.00471 -0.00000 0.00000 -0.00000 -0.00000 1.00471 D55 3.10175 -0.00000 0.00000 -0.00000 -0.00000 3.10175 D56 -1.08609 -0.00000 0.00000 -0.00000 -0.00000 -1.08609 D57 -1.11471 -0.00000 0.00000 -0.00000 -0.00000 -1.11471 D58 0.98234 -0.00000 0.00000 -0.00000 -0.00000 0.98233 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.09075 0.00000 0.00000 -0.00000 -0.00000 3.09075 D61 -1.09539 0.00000 0.00000 -0.00000 -0.00000 -1.09539 D62 0.99996 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33837 0.00000 0.00000 0.00001 0.00001 2.33838 D64 -0.80420 0.00000 0.00000 0.00001 0.00001 -0.80419 D65 -1.81058 0.00000 0.00000 0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.465696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085630 11.151008 5.101075 6 7 0 2.099154 10.864259 5.943971 7 7 0 2.720115 12.465421 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274205 11.918043 10 6 0 3.051926 11.679427 5.526766 11 6 0 1.474364 12.097747 4.227890 12 6 0 -0.145480 10.401979 5.141273 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745700 11.214966 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858094 5.860017 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297616 5.920762 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732617 29 6 0 0.382598 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711735 6.008388 33 1 0 0.825641 12.483187 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976082 37 1 0 -0.985691 6.857054 10.482778 38 1 0 0.698367 5.840188 11.965563 39 1 0 3.167653 4.944083 8.553197 40 1 0 1.457880 5.943481 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543318 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410556 3.869600 5.494343 2.822011 0.000000 6 N 5.903543 5.169920 6.066652 3.049077 1.349048 7 N 7.600613 5.291534 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341732 9 N 9.345731 12.620655 13.038709 8.928112 10.060436 10 C 7.186169 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987722 5.025053 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173794 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063116 20 C 3.980493 7.581794 9.431817 4.690863 5.974303 21 C 4.701271 8.664649 10.770026 6.003689 6.946042 22 C 6.075833 9.885874 11.548668 6.882478 7.847685 23 C 6.760518 10.151416 11.123768 6.684768 7.900946 24 C 6.290486 9.250086 9.833357 5.536750 7.061144 25 C 4.973159 7.935799 8.917141 4.407168 6.050370 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423284 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576944 29 C 7.845739 3.620655 2.355084 4.944346 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976564 6.891718 6.553125 4.702676 3.121997 33 H 6.739752 3.371369 4.819677 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785040 37 H 4.427606 8.672823 11.300093 6.506788 7.189654 38 H 6.778053 10.747000 12.588996 7.901563 8.687691 39 H 7.115990 9.694364 9.672125 5.731784 7.401208 40 H 4.910689 7.321569 7.925040 3.572331 5.577194 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376944 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058884 11.125120 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811647 0.000000 11 C 2.203812 1.321254 5.611512 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975126 7.989151 2.304894 7.760506 7.295616 18 C 5.184257 7.302423 1.376093 6.856753 6.486253 19 C 8.127955 10.255572 6.472094 1.163149 8.968465 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433610 8.692751 3.724316 4.831485 7.614244 22 C 7.146322 9.399242 4.867690 3.508779 8.213939 23 C 7.079879 9.276806 5.075494 2.592391 8.043681 24 C 6.282641 8.422728 4.238721 3.510132 7.240183 25 C 5.466496 7.634811 2.858026 4.833092 6.560816 26 C 3.970482 4.236545 4.396729 11.259696 4.553498 27 C 4.302744 4.256872 5.161150 11.412797 4.605526 28 C 5.370645 4.787573 6.516200 12.722893 5.422553 29 C 6.071533 5.271233 7.188680 13.818817 6.119117 30 C 5.841239 5.250464 6.664541 13.701314 6.079304 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501721 1.081547 33 H 3.231305 2.149673 6.098003 12.163903 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837844 8.880967 3.348658 7.721341 8.147727 37 H 6.795199 9.018866 4.065621 5.637397 8.007476 38 H 7.966371 10.206088 5.828414 3.488495 9.005224 39 H 6.557304 8.569894 4.881160 3.491465 7.384953 40 H 5.086941 7.131001 2.510437 5.649563 6.148278 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978386 8.265160 14.817330 6.928574 43 H 6.645929 5.945740 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055451 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585002 6.840563 2.961151 9.583724 6.565427 47 H 6.613384 7.834642 3.474054 10.542410 7.680085 48 H 6.031492 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158654 4.731511 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259305 8.881903 8.854027 8.890794 9.230503 20 C 7.305621 5.296643 5.227192 4.916818 5.465515 21 C 8.280681 6.320726 6.463670 6.130271 6.765419 22 C 9.149052 7.396783 7.524677 7.324619 7.873633 23 C 9.148672 7.595588 7.557666 7.515908 7.905023 24 C 8.275244 6.769640 6.534993 6.570471 6.833009 25 C 7.311244 5.579254 5.285946 5.210501 5.525367 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689080 28 C 4.179708 4.690364 3.804121 4.784724 4.699757 29 C 4.498682 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519120 4.804055 5.818809 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872052 2.747355 2.170375 1.093202 2.158649 36 H 8.077955 5.685116 5.841079 4.953382 5.698569 37 H 8.522930 6.465611 6.754540 6.299397 7.053926 38 H 9.981523 8.251846 8.484843 8.258923 8.859733 39 H 8.529385 7.239247 6.882673 7.046282 7.166821 40 H 6.775819 5.112833 4.579425 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323027 6.092462 5.430839 6.189788 6.112515 43 H 4.883197 5.049011 4.694394 5.099569 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311110 1.091196 2.181942 2.750388 4.185517 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742777 7.899957 7.000927 8.754341 7.067389 33 H 5.678767 7.567944 7.152582 11.175937 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048181 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084674 4.956137 9.801101 6.064949 45 H 2.554749 3.868031 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521415 5.053214 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526699 9.276597 8.065691 6.996284 28 C 10.018282 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451176 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823541 8.251832 7.974932 7.226921 6.743094 33 H 9.005253 9.959595 10.014572 9.120689 8.074665 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577510 7.315497 6.349730 42 H 11.861386 12.843077 12.665590 11.468477 10.366057 43 H 11.001881 12.151925 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726760 6.498285 45 H 5.331492 6.429968 6.739192 6.040898 4.859244 46 H 6.417608 7.396500 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214710 7.003717 7.075302 33 H 3.018907 3.481520 3.849924 3.845897 3.420919 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273256 9.076827 10.449935 11.100020 10.460147 38 H 9.978312 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106294 9.389795 10.528993 10.516384 40 H 5.844085 6.074355 7.418300 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260590 47 H 4.010216 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384319 0.000000 33 H 2.973355 4.161866 0.000000 34 H 4.429093 4.954909 4.911317 0.000000 35 H 2.820580 7.100366 4.726624 3.485012 0.000000 36 H 7.826835 8.702805 8.494188 5.181379 5.218363 37 H 9.080467 8.285096 9.183359 5.565415 6.814444 38 H 10.967221 8.999710 10.797574 6.948136 8.936906 39 H 9.378622 7.280335 9.397982 4.963877 8.061433 40 H 7.076264 6.399044 7.495904 2.707369 5.603930 41 H 3.371094 5.068174 4.058588 3.174317 4.530463 42 H 3.392060 7.764026 4.608200 6.933762 6.070017 43 H 2.137565 7.881430 3.954699 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052566 46 H 4.261730 7.299515 6.146605 2.623857 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619039 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737218 9.999349 7.254170 5.385827 42 H 11.086352 12.184562 13.838432 11.504234 9.449557 43 H 9.710698 11.110908 13.067721 11.483653 9.191330 44 H 5.971074 7.013187 8.966916 8.252862 6.073580 45 H 4.767249 5.424369 7.242438 6.626223 4.571457 46 H 5.816237 6.863620 8.427883 6.311737 3.970341 47 H 5.433841 7.013329 8.901906 7.516230 5.117634 48 H 6.732682 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928893 6.018020 4.917784 4.842363 48 H 3.562238 5.191765 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372249854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828340339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2144 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3233 2608. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000160 -0.000003214 -0.000002088 2 9 -0.000000469 -0.000001551 -0.000000928 3 9 0.000002318 0.000003056 0.000001442 4 8 0.000000664 0.000000926 0.000000319 5 7 -0.000002377 0.000001193 0.000001118 6 7 -0.000002017 0.000000850 0.000001358 7 7 -0.000003171 0.000002378 0.000002399 8 7 0.000000435 -0.000001099 -0.000000721 9 7 -0.000000020 0.000001699 0.000001129 10 6 -0.000002981 0.000002720 0.000002326 11 6 -0.000002026 0.000001023 0.000001124 12 6 -0.000001640 -0.000000462 0.000000236 13 6 0.000000334 -0.000000073 -0.000000129 14 6 0.000000820 -0.000001387 -0.000000973 15 6 0.000002489 -0.000001032 -0.000001293 16 6 0.000000304 -0.000001600 -0.000001251 17 6 -0.000000474 -0.000002871 -0.000001773 18 6 -0.000000001 -0.000001496 -0.000000969 19 6 -0.000000013 0.000001102 0.000000764 20 6 -0.000000031 -0.000000909 -0.000000520 21 6 -0.000000838 -0.000001325 -0.000000779 22 6 -0.000000818 -0.000000708 -0.000000286 23 6 -0.000000062 0.000000470 0.000000329 24 6 0.000000739 0.000000948 0.000000392 25 6 0.000000688 0.000000250 0.000000021 26 6 0.000000605 0.000000425 0.000000101 27 6 0.000001359 0.000001516 0.000000617 28 6 0.000001624 0.000001907 0.000000913 29 6 0.000001288 0.000001206 0.000000471 30 6 0.000000593 0.000000014 -0.000000136 31 6 0.000000226 -0.000000317 -0.000000289 32 1 -0.000003196 0.000003145 0.000002848 33 1 -0.000002336 0.000000809 0.000001179 34 1 0.000000503 0.000000482 0.000000262 35 1 0.000000396 -0.000001988 -0.000001430 36 1 -0.000000787 -0.000003516 -0.000002106 37 1 -0.000001469 -0.000002234 -0.000001139 38 1 -0.000001438 -0.000001069 -0.000000353 39 1 0.000001355 0.000001823 0.000000886 40 1 0.000001340 0.000000645 0.000000081 41 1 0.000001572 0.000002103 0.000000994 42 1 0.000001556 0.000001545 0.000000648 43 1 0.000000270 -0.000000580 -0.000000456 44 1 -0.000001901 -0.000001029 -0.000000243 45 1 -0.000001790 -0.000000690 0.000000048 46 1 0.000002860 -0.000000337 -0.000000931 47 1 0.000002893 -0.000001911 -0.000001974 48 1 0.000002789 -0.000000834 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001454 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 0.000000058 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= -7.73D-12 DEPred=-1.47D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.79941555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 -0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24749 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 -0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01089 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05232 -0.00000 0.00000 -0.00001 -0.00001 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00000 -0.00000 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 -0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67161 -0.00000 0.00000 0.00001 0.00001 -0.67160 D19 -2.72115 -0.00000 0.00000 0.00001 0.00001 -2.72114 D20 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00464 D21 3.12921 -0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13528 D24 0.00736 0.00000 0.00000 0.00001 0.00001 0.00737 D25 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 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0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000022 0.000004 NO Predicted change in Energy=-1.718779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.980043 6.701044 2 9 0 -2.023376 10.794019 2.825016 3 9 0 2.453640 9.489762 0.045731 4 8 0 1.048731 8.394752 4.496554 5 7 0 1.085624 11.151013 5.101069 6 7 0 2.099163 10.864265 5.943948 7 7 0 2.720087 12.465452 4.470016 8 7 0 -0.528352 7.361657 6.474600 9 7 0 3.815253 4.274187 11.918044 10 6 0 3.051918 11.679452 5.526744 11 6 0 1.474338 12.097762 4.227887 12 6 0 -0.145479 10.401973 5.141276 13 6 0 -0.085825 9.166863 4.199562 14 6 0 -1.387689 8.318524 4.368459 15 6 0 -1.373729 7.096051 3.443591 16 6 0 -1.518339 7.871261 5.796138 17 6 0 -2.201460 7.295592 8.058546 18 6 0 -0.887474 7.036880 7.762693 19 6 0 3.017576 4.745685 11.214966 20 6 0 0.113073 6.454862 8.663756 21 6 0 -0.089177 6.422552 10.051709 22 6 0 0.858105 5.860041 10.892434 23 6 0 2.036344 5.324084 10.351617 24 6 0 2.254292 5.358965 8.967165 25 6 0 1.297597 5.920723 8.135306 26 6 0 0.057078 9.646511 2.764081 27 6 0 1.197646 9.329749 2.026562 28 6 0 1.341943 9.809638 0.732624 29 6 0 0.382606 10.608169 0.125784 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143536 32 1 0 4.019776 11.711768 6.008356 33 1 0 0.825603 12.483200 3.454285 34 1 0 0.860968 7.951810 5.348074 35 1 0 -2.244078 8.951516 4.121462 36 1 0 -2.739451 7.102578 8.976085 37 1 0 -0.985662 6.857112 10.482783 38 1 0 0.698391 5.840238 11.965570 39 1 0 3.167618 4.944012 8.553192 40 1 0 1.457849 5.943418 7.062750 41 1 0 1.969179 8.714704 2.472980 42 1 0 0.530399 10.966651 -0.887191 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972230 11.058483 4.867404 45 1 0 -0.283418 10.075671 6.173365 46 1 0 -0.493020 6.482790 3.647104 47 1 0 -2.268681 6.487749 3.597696 48 1 0 -1.344292 7.409088 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887527 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794022 0.000000 5 N 5.410551 3.869592 5.494331 2.822016 0.000000 6 N 5.903550 5.169913 6.066620 3.049074 1.349048 7 N 7.600607 5.291517 5.338542 4.400538 2.190307 8 N 2.553942 5.228353 7.399424 2.732607 4.341742 9 N 9.345730 12.620656 13.038713 8.928113 10.060455 10 C 7.186173 5.817382 5.932469 3.982876 2.080086 11 C 6.561663 3.987706 5.025050 3.737059 1.345318 12 C 4.052616 3.007534 5.792420 2.422961 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474239 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744860 3.805212 5.650138 2.943411 5.023780 16 C 1.736077 4.198231 7.173796 2.924519 4.245058 17 C 1.715362 6.297661 9.523106 4.945673 5.866503 18 C 2.542094 6.307695 8.759634 4.032415 5.282371 19 C 8.185281 11.505860 12.148091 7.894878 9.063134 20 C 3.980492 7.581793 9.431820 4.690864 5.974314 21 C 4.701271 8.664637 10.770018 6.003678 6.946030 22 C 6.075833 9.885864 11.548662 6.882469 7.847678 23 C 6.760517 10.151415 11.123771 6.684769 7.900963 24 C 6.290484 9.250095 9.833373 5.536763 7.061183 25 C 4.973156 7.935808 8.917157 4.407184 6.050409 26 C 5.253347 2.376715 3.627328 2.356214 2.963604 27 C 6.423284 3.627202 2.350919 2.645233 3.575213 28 C 7.601750 4.083195 1.345368 4.031754 4.576931 29 C 7.845738 3.620655 2.355084 4.944346 5.053946 30 C 6.922776 2.347202 3.613452 4.795263 4.638884 31 C 5.590262 1.356292 4.072519 3.683151 3.632070 32 H 7.976573 6.891705 6.553091 4.702685 3.121996 33 H 6.739732 3.371349 4.819691 4.225106 2.134065 34 H 4.087419 4.771102 5.746020 0.978028 3.216579 35 H 2.857146 2.263692 6.242584 3.360546 4.109055 36 H 2.451844 7.209379 10.602739 6.007182 6.785041 37 H 4.427606 8.672801 11.300075 6.506768 7.189621 38 H 6.778054 10.746985 12.588983 7.901549 8.687672 39 H 7.115987 9.694380 9.672151 5.731806 7.401264 40 H 4.910684 7.321588 7.925068 3.572363 5.577256 41 H 6.562664 4.515304 2.593638 2.245984 3.690951 42 H 8.884601 4.509107 2.598153 5.988993 6.016770 43 H 7.363395 2.559503 4.513596 5.765325 5.376931 44 H 4.115142 2.312184 6.119314 3.364116 2.073144 45 H 3.468116 3.841213 6.736667 2.722463 2.044616 46 H 4.222899 4.648066 5.540269 2.598876 5.137941 47 H 3.519461 4.381914 6.627885 3.930627 5.937805 48 H 4.645589 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410634 6.373338 0.000000 9 N 9.058913 11.125166 7.617772 0.000000 10 C 1.321489 1.358154 5.688596 9.811694 0.000000 11 C 2.203812 1.321254 5.611523 11.217251 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270815 4.339006 2.937754 9.936380 4.233196 14 C 4.595769 5.837905 2.467769 10.021152 5.687492 15 C 5.701947 6.829593 3.157883 10.329802 6.703241 16 C 4.697472 6.389792 1.303871 8.880533 5.955010 17 C 5.975140 7.989156 2.304894 7.760505 7.295630 18 C 5.184275 7.302438 1.376093 6.856753 6.486274 19 C 8.127984 10.255616 6.472093 1.163149 8.968510 20 C 5.548400 7.778892 2.454813 5.389978 6.765648 21 C 6.433610 8.692749 3.724312 4.831485 7.614248 22 C 7.146327 9.399249 4.867687 3.508779 8.213951 23 C 7.079907 9.276845 5.075493 2.592391 8.043723 24 C 6.282693 8.422795 4.238722 3.510132 7.240253 25 C 5.466549 7.634874 2.858028 4.833092 6.560884 26 C 3.970465 4.236538 4.396731 11.259698 4.553485 27 C 4.302718 4.256868 5.161153 11.412799 4.605508 28 C 5.370616 4.787560 6.516203 12.722896 5.422528 29 C 6.071506 5.271211 7.188682 13.818819 6.119088 30 C 5.841217 5.250440 6.664542 13.701315 6.079278 31 C 4.860583 4.753963 5.332191 12.487254 5.347579 32 H 2.100277 2.150284 6.310809 9.501781 1.081547 33 H 3.231305 2.149673 6.098008 12.163927 3.146041 34 H 3.220339 4.959866 1.883495 8.088091 4.327528 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837860 8.880970 3.348658 7.721338 8.147741 37 H 6.795177 9.018836 4.065615 5.637398 8.007455 38 H 7.966363 10.206078 5.828410 3.488495 9.005220 39 H 6.557373 8.569986 4.881163 3.491464 7.385048 40 H 5.087016 7.131089 2.510441 5.649563 6.148370 41 H 4.084743 4.315104 4.907276 10.598840 4.391757 42 H 7.009705 5.978361 8.265162 14.817333 6.928543 43 H 6.645910 5.945712 7.426262 14.618494 6.865273 44 H 3.260387 3.971232 4.055444 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840576 2.961146 9.583714 6.565434 47 H 6.613384 7.834646 3.474052 10.542404 7.680090 48 H 6.031482 6.810634 4.159025 11.274085 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808935 3.914058 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158651 4.731503 4.782188 3.914761 4.692842 18 C 6.609504 4.329692 4.227928 3.662465 4.346790 19 C 10.259332 8.881904 8.854028 8.890792 9.230496 20 C 7.305635 5.296641 5.227192 4.916817 5.465512 21 C 8.280670 6.320705 6.463658 6.130266 6.765419 22 C 9.149049 7.396766 7.524667 7.324614 7.873632 23 C 9.148695 7.595588 7.557667 7.515906 7.905017 24 C 8.275293 6.769657 6.535004 6.570472 6.832999 25 C 7.311291 5.579273 5.285959 5.210503 5.525357 26 C 3.187473 2.502561 1.520227 2.534745 3.002297 27 C 3.547433 3.557400 2.528983 3.631944 3.689085 28 C 4.179701 4.690362 3.804121 4.784726 4.699762 29 C 4.498668 5.047430 4.346545 5.135826 5.140771 30 C 4.214204 4.366170 3.844328 4.425915 4.669258 31 C 3.565251 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591209 7.548030 33 H 1.080685 2.849639 3.519124 4.804050 5.818810 34 H 4.338198 2.656878 1.921419 2.480037 3.058309 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077950 5.685109 5.841077 4.953383 5.698573 37 H 8.522895 6.465574 6.754519 6.299389 7.053929 38 H 9.981505 8.251820 8.484828 8.258918 8.859733 39 H 8.529455 7.239277 6.882692 7.046285 7.166808 40 H 6.775889 5.112870 4.579451 4.582293 4.737585 41 H 3.843129 3.799797 2.721869 3.875353 3.838900 42 H 5.323012 6.092461 5.430840 6.189789 6.112521 43 H 4.883176 5.049012 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815835 4.229575 45 H 3.311110 1.091196 2.181943 2.750393 4.185520 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531707 4.942654 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707901 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879109 11.761414 8.698706 29 C 6.577019 8.976595 8.525818 12.817244 9.498398 30 C 5.864121 8.199842 7.933999 12.646731 9.046243 31 C 4.513043 6.827966 6.574226 11.410095 7.713689 32 H 6.742792 7.899978 7.000955 8.754399 7.067428 33 H 5.678761 7.567932 7.152581 11.175959 7.999197 34 H 2.422469 4.141949 3.118419 7.025000 3.714020 35 H 2.120893 4.271361 4.331832 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824611 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673366 3.409566 40 H 3.765445 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657876 6.846730 42 H 7.644976 10.048180 9.605933 13.832884 10.571233 43 H 6.508795 8.762129 8.637899 13.545659 9.826043 44 H 3.364397 5.084657 4.956124 9.801098 6.064940 45 H 2.554751 3.868026 3.482111 8.045064 4.412427 46 H 2.756352 4.800024 4.171412 8.521405 5.053209 47 H 2.703751 4.533907 4.422271 9.434093 5.598106 48 H 3.435150 5.727513 5.398276 10.192246 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970247 9.002730 8.953858 7.854239 6.653604 27 C 8.631958 9.526692 9.276600 8.065705 6.996299 28 C 10.018273 10.911240 10.636137 9.404708 8.362136 29 C 10.782669 11.776738 11.628587 10.451189 9.325330 30 C 10.267706 11.364891 11.380585 10.295887 9.077251 31 C 8.911577 10.035198 10.113273 9.079638 7.826281 32 H 7.823553 8.251853 7.974986 7.227004 6.743172 33 H 9.005236 9.959586 10.014590 9.120731 8.074703 34 H 5.036426 5.925828 5.772512 4.664978 3.476294 35 H 6.797579 8.063921 8.384217 7.524798 6.151431 36 H 2.939959 4.261303 5.278575 5.289398 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959397 8.577513 7.315512 6.349747 42 H 11.861376 12.843069 12.665592 11.468491 10.366071 43 H 11.001869 12.151916 12.250624 11.211199 9.959062 44 H 7.010610 8.165471 8.485955 7.726771 6.498298 45 H 5.331468 6.429947 6.739188 6.040911 4.859260 46 H 6.417607 7.396496 7.258840 6.092105 4.864790 47 H 6.812399 7.961408 8.093380 7.110741 5.799117 48 H 7.819727 8.912241 8.891403 7.766863 6.490509 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522100 5.430756 6.214679 7.003683 7.075274 33 H 3.018909 3.481531 3.849932 3.845895 3.420906 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291978 9.588566 10.018195 9.197049 37 H 8.273235 9.076808 10.449916 11.100000 10.460125 38 H 9.978297 10.545607 11.931025 12.767670 12.311514 39 H 8.081013 8.106318 9.389818 10.529015 10.516404 40 H 5.844110 6.074383 7.418327 8.428377 8.269218 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466086 5.684561 6.107403 5.411577 46 H 3.330386 3.686419 4.788444 5.494103 5.260596 47 H 4.010218 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207393 3.968320 4.286401 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384299 0.000000 33 H 2.973343 4.161866 0.000000 34 H 4.429093 4.954929 4.911332 0.000000 35 H 2.820578 7.100368 4.726612 3.485011 0.000000 36 H 7.826833 8.702827 8.494173 5.181379 5.218365 37 H 9.080445 8.285082 9.183318 5.565397 6.814436 38 H 10.967206 8.999714 10.797551 6.948124 8.936901 39 H 9.378641 7.280445 9.398045 4.963896 8.061437 40 H 7.076285 6.399146 7.495965 2.707400 5.603935 41 H 3.371094 5.068157 4.058606 3.174319 4.530464 42 H 3.392060 7.763988 4.608197 6.933763 6.070016 43 H 2.137565 7.881401 3.954679 6.553470 4.571053 44 H 2.792006 5.162235 2.694239 3.639104 2.571640 45 H 4.094199 4.606681 3.797304 2.549806 3.052575 46 H 4.261735 7.299523 6.146614 2.623852 3.063630 47 H 4.435729 8.523283 6.748377 3.873242 2.518946 48 H 3.082653 7.767273 5.619039 3.724041 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325117 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756241 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737200 9.999336 7.254196 5.385858 42 H 11.086352 12.184541 13.838417 11.504257 9.449581 43 H 9.710695 11.110886 13.067705 11.483672 9.191350 44 H 5.971057 7.013143 8.966884 8.252886 6.073608 45 H 4.767245 5.424329 7.242408 6.626247 4.571490 46 H 5.816238 6.863622 8.427882 6.311720 3.970320 47 H 5.433848 7.013343 8.901916 7.516210 5.117609 48 H 6.732686 8.112857 9.909471 8.021013 5.636705 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948251 4.503279 0.000000 45 H 4.540844 7.162932 6.064430 1.773673 0.000000 46 H 3.524547 6.458500 6.095856 4.759804 4.397126 47 H 4.917700 6.928898 6.018021 4.917779 4.842368 48 H 3.562239 5.191771 4.590873 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371807777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827897916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000015 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003235 -0.000002054 2 9 -0.000000470 -0.000001488 -0.000000854 3 9 0.000002322 0.000003048 0.000001473 4 8 0.000000720 0.000000754 0.000000463 5 7 -0.000001990 0.000000291 0.000000823 6 7 -0.000002612 0.000002053 0.000001864 7 7 -0.000002722 0.000002184 0.000002167 8 7 0.000000472 -0.000000866 -0.000000831 9 7 -0.000000003 0.000001664 0.000001143 10 6 -0.000002671 0.000002149 0.000002122 11 6 -0.000002731 0.000001639 0.000001750 12 6 -0.000001343 -0.000000295 -0.000000007 13 6 -0.000000026 -0.000000137 -0.000000071 14 6 0.000000835 -0.000001181 -0.000001134 15 6 0.000002404 -0.000001134 -0.000001337 16 6 0.000000415 -0.000001828 -0.000001219 17 6 -0.000000402 -0.000002745 -0.000001758 18 6 -0.000000100 -0.000001682 -0.000001055 19 6 -0.000000132 0.000001219 0.000000676 20 6 -0.000000062 -0.000000862 -0.000000656 21 6 -0.000000831 -0.000001422 -0.000000592 22 6 -0.000000810 -0.000000726 -0.000000262 23 6 0.000000043 0.000000400 0.000000324 24 6 0.000000754 0.000000931 0.000000539 25 6 0.000000813 0.000000295 -0.000000026 26 6 0.000000570 0.000000242 0.000000061 27 6 0.000001257 0.000001496 0.000000740 28 6 0.000001647 0.000001938 0.000000807 29 6 0.000001282 0.000001181 0.000000499 30 6 0.000000560 0.000000037 -0.000000115 31 6 0.000000245 -0.000000430 -0.000000346 32 1 -0.000003124 0.000003138 0.000002868 33 1 -0.000002350 0.000000925 0.000001117 34 1 0.000000640 0.000000500 0.000000107 35 1 0.000000423 -0.000002008 -0.000001413 36 1 -0.000000822 -0.000003454 -0.000002124 37 1 -0.000001476 -0.000002281 -0.000001138 38 1 -0.000001450 -0.000001097 -0.000000392 39 1 0.000001351 0.000001869 0.000000885 40 1 0.000001350 0.000000654 0.000000116 41 1 0.000001601 0.000002086 0.000001015 42 1 0.000001567 0.000001549 0.000000643 43 1 0.000000272 -0.000000574 -0.000000437 44 1 -0.000001898 -0.000001022 -0.000000191 45 1 -0.000001793 -0.000000720 -0.000000094 46 1 0.000002895 -0.000000348 -0.000000924 47 1 0.000002910 -0.000001898 -0.000001965 48 1 0.000002787 -0.000000815 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000058 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.00D-11 DEPred=-1.72D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.36746462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.805848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980038 6.701043 2 9 0 -2.023377 10.794027 2.825016 3 9 0 2.453628 9.489746 0.045722 4 8 0 1.048727 8.394754 4.496551 5 7 0 1.085629 11.151008 5.101075 6 7 0 2.099154 10.864259 5.943971 7 7 0 2.720115 12.465420 4.470027 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815262 4.274204 11.918043 10 6 0 3.051925 11.679427 5.526766 11 6 0 1.474363 12.097747 4.227890 12 6 0 -0.145480 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368460 15 6 0 -1.373739 7.096057 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017584 4.745700 11.214965 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089190 6.422524 10.051705 22 6 0 0.858094 5.860016 10.892430 23 6 0 2.036351 5.324096 10.351616 24 6 0 2.254313 5.359008 8.967168 25 6 0 1.297616 5.920762 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197638 9.329743 2.026557 28 6 0 1.341933 9.809628 0.732618 29 6 0 0.382599 10.608161 0.125778 30 6 0 -0.760673 10.930798 0.851129 31 6 0 -0.902510 10.449401 2.143533 32 1 0 4.019779 11.711735 6.008388 33 1 0 0.825640 12.483187 3.454279 34 1 0 0.860966 7.951814 5.348072 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739454 7.102574 8.976083 37 1 0 -0.985690 6.857054 10.482778 38 1 0 0.698367 5.840188 11.965563 39 1 0 3.167653 4.944083 8.553197 40 1 0 1.457880 5.943481 7.062755 41 1 0 1.969169 8.714696 2.472975 42 1 0 0.530390 10.966641 -0.887198 43 1 0 -1.543317 11.551546 0.427775 44 1 0 -0.972224 11.058494 4.867395 45 1 0 -0.283428 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268690 6.487755 3.597699 48 1 0 -1.344307 7.409095 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794020 0.000000 5 N 5.410555 3.869600 5.494343 2.822011 0.000000 6 N 5.903542 5.169920 6.066653 3.049078 1.349048 7 N 7.600612 5.291534 5.338551 4.400519 2.190307 8 N 2.553942 5.228353 7.399420 2.732606 4.341733 9 N 9.345731 12.620655 13.038708 8.928112 10.060436 10 C 7.186168 5.817395 5.932496 3.982866 2.080086 11 C 6.561675 3.987723 5.025053 3.737044 1.345318 12 C 4.052625 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023781 16 C 1.736077 4.198234 7.173793 2.924519 4.245056 17 C 1.715362 6.297666 9.523103 4.945673 5.866502 18 C 2.542094 6.307698 8.759631 4.032415 5.282365 19 C 8.185282 11.505859 12.148087 7.894877 9.063116 20 C 3.980493 7.581795 9.431817 4.690863 5.974303 21 C 4.701271 8.664650 10.770026 6.003689 6.946042 22 C 6.075834 9.885874 11.548668 6.882478 7.847685 23 C 6.760518 10.151416 11.123767 6.684768 7.900946 24 C 6.290486 9.250086 9.833357 5.536750 7.061144 25 C 4.973159 7.935799 8.917141 4.407168 6.050370 26 C 5.253350 2.376715 3.627328 2.356213 2.963613 27 C 6.423283 3.627202 2.350919 2.645232 3.575223 28 C 7.601750 4.083195 1.345368 4.031753 4.576944 29 C 7.845739 3.620655 2.355084 4.944345 5.053961 30 C 6.922779 2.347202 3.613452 4.795263 4.638897 31 C 5.590266 1.356292 4.072519 3.683150 3.632081 32 H 7.976563 6.891718 6.553125 4.702676 3.121997 33 H 6.739752 3.371370 4.819677 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216570 35 H 2.857146 2.263694 6.242583 3.360547 4.109057 36 H 2.451842 7.209384 10.602737 6.007183 6.785040 37 H 4.427606 8.672824 11.300093 6.506788 7.189654 38 H 6.778053 10.747001 12.588996 7.901563 8.687691 39 H 7.115990 9.694364 9.672125 5.731784 7.401208 40 H 4.910689 7.321569 7.925040 3.572331 5.577195 41 H 6.562662 4.515304 2.593638 2.245983 3.690958 42 H 8.884602 4.509108 2.598153 5.988992 6.016785 43 H 7.363400 2.559503 4.513597 5.765325 5.376944 44 H 4.115162 2.312180 6.119310 3.364116 2.073144 45 H 3.468118 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540257 2.598878 5.137939 47 H 3.519451 4.381917 6.627879 3.930628 5.937805 48 H 4.645584 3.478847 4.927513 3.332810 5.217307 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410616 6.373319 0.000000 9 N 9.058884 11.125121 7.617773 0.000000 10 C 1.321489 1.358154 5.688573 9.811648 0.000000 11 C 2.203812 1.321254 5.611512 11.217222 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270820 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329808 6.703238 16 C 4.697462 6.389786 1.303871 8.880534 5.954999 17 C 5.975125 7.989151 2.304894 7.760506 7.295616 18 C 5.184257 7.302423 1.376093 6.856753 6.486252 19 C 8.127956 10.255572 6.472094 1.163149 8.968465 20 C 5.548377 7.778867 2.454813 5.389979 6.765618 21 C 6.433610 8.692751 3.724316 4.831485 7.614244 22 C 7.146322 9.399242 4.867690 3.508779 8.213939 23 C 7.079879 9.276807 5.075494 2.592391 8.043681 24 C 6.282641 8.422728 4.238721 3.510132 7.240183 25 C 5.466496 7.634811 2.858026 4.833092 6.560817 26 C 3.970483 4.236545 4.396729 11.259696 4.553498 27 C 4.302744 4.256872 5.161150 11.412796 4.605525 28 C 5.370646 4.787572 6.516200 12.722893 5.422553 29 C 6.071533 5.271233 7.188680 13.818816 6.119116 30 C 5.841239 5.250464 6.664541 13.701314 6.079303 31 C 4.860599 4.753980 5.332191 12.487253 5.347597 32 H 2.100277 2.150284 6.310783 9.501721 1.081547 33 H 3.231305 2.149673 6.098003 12.163903 3.146042 34 H 3.220332 4.959843 1.883494 8.088090 4.327509 35 H 5.083678 6.091980 3.317924 10.926097 6.120786 36 H 6.837844 8.880966 3.348658 7.721341 8.147726 37 H 6.795199 9.018866 4.065622 5.637397 8.007476 38 H 7.966371 10.206088 5.828414 3.488495 9.005224 39 H 6.557304 8.569894 4.881160 3.491465 7.384953 40 H 5.086941 7.131001 2.510436 5.649563 6.148278 41 H 4.084768 4.315098 4.907272 10.598837 4.391769 42 H 7.009734 5.978385 8.265160 14.817330 6.928574 43 H 6.645930 5.945740 7.426261 14.618493 6.865298 44 H 3.260385 3.971236 4.055451 10.893037 4.124816 45 H 2.520155 4.199225 2.741642 9.135520 3.756951 46 H 5.585003 6.840563 2.961151 9.583723 6.565427 47 H 6.613384 7.834642 3.474054 10.542410 7.680085 48 H 6.031493 6.810635 4.159028 11.274093 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320402 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158653 4.731510 4.782190 3.914760 4.692839 18 C 6.609498 4.329697 4.227929 3.662465 4.346791 19 C 10.259305 8.881903 8.854027 8.890794 9.230502 20 C 7.305622 5.296643 5.227192 4.916818 5.465515 21 C 8.280681 6.320726 6.463670 6.130271 6.765419 22 C 9.149053 7.396783 7.524677 7.324619 7.873633 23 C 9.148672 7.595588 7.557667 7.515908 7.905022 24 C 8.275245 6.769640 6.534993 6.570471 6.833009 25 C 7.311244 5.579254 5.285946 5.210501 5.525366 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689080 28 C 4.179708 4.690364 3.804121 4.784724 4.699757 29 C 4.498682 5.047431 4.346545 5.135824 5.140765 30 C 4.214223 4.366170 3.844328 4.425914 4.669254 31 C 3.565266 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849640 3.519120 4.804055 5.818810 34 H 4.338182 2.656879 1.921419 2.480038 3.058313 35 H 4.872052 2.747355 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698569 37 H 8.522930 6.465611 6.754540 6.299397 7.053926 38 H 9.981523 8.251846 8.484843 8.258923 8.859733 39 H 8.529385 7.239247 6.882673 7.046282 7.166820 40 H 6.775819 5.112833 4.579425 4.582289 4.737600 41 H 3.843123 3.799799 2.721869 3.875350 3.838896 42 H 5.323027 6.092462 5.430839 6.189788 6.112515 43 H 4.883197 5.049011 4.694394 5.099570 5.382869 44 H 2.734009 1.090655 2.193161 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750388 4.185517 46 H 5.977929 4.208722 2.770425 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498397 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742777 7.899957 7.000927 8.754341 7.067388 33 H 5.678767 7.567944 7.152582 11.175937 7.999190 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657873 6.846727 42 H 7.644975 10.048180 9.605933 13.832881 10.571232 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364408 5.084674 4.956137 9.801101 6.064949 45 H 2.554749 3.868030 3.482115 8.045068 4.412431 46 H 2.756353 4.800023 4.171415 8.521414 5.053214 47 H 2.703749 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192254 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970257 9.002738 8.953857 7.854227 6.653591 27 C 8.631967 9.526699 9.276597 8.065691 6.996284 28 C 10.018282 10.911248 10.636134 9.404694 8.362121 29 C 10.782679 11.776747 11.628585 10.451176 9.325317 30 C 10.267717 11.364900 11.380584 10.295876 9.077239 31 C 8.911589 10.035207 10.113273 9.079627 7.826270 32 H 7.823541 8.251832 7.974932 7.226921 6.743094 33 H 9.005253 9.959595 10.014573 9.120689 8.074665 34 H 5.036436 5.925836 5.772511 4.664966 3.476279 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180956 8.959404 8.577509 7.315496 6.349730 42 H 11.861386 12.843077 12.665590 11.468477 10.366057 43 H 11.001881 12.151926 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726760 6.498286 45 H 5.331493 6.429968 6.739193 6.040898 4.859244 46 H 6.417608 7.396499 7.258849 6.092119 4.864803 47 H 6.812391 7.961403 8.093385 7.110754 5.799131 48 H 7.819728 8.912244 8.891410 7.766873 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214710 7.003717 7.075302 33 H 3.018908 3.481520 3.849924 3.845897 3.420919 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018195 9.197051 37 H 8.273256 9.076827 10.449935 11.100020 10.460147 38 H 9.978312 10.545621 11.931040 12.767685 12.311529 39 H 8.080993 8.106294 9.389794 10.528993 10.516384 40 H 5.844084 6.074355 7.418300 8.428352 8.269196 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970799 4.900140 4.951896 4.023860 45 H 3.453018 4.466089 5.684564 6.107403 5.411574 46 H 3.330380 3.686410 4.788434 5.494093 5.260590 47 H 4.010217 4.749822 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973356 4.161866 0.000000 34 H 4.429093 4.954908 4.911317 0.000000 35 H 2.820580 7.100366 4.726625 3.485012 0.000000 36 H 7.826835 8.702804 8.494187 5.181379 5.218363 37 H 9.080467 8.285096 9.183359 5.565415 6.814444 38 H 10.967221 8.999710 10.797574 6.948136 8.936906 39 H 9.378622 7.280335 9.397982 4.963877 8.061433 40 H 7.076263 6.399044 7.495904 2.707369 5.603930 41 H 3.371094 5.068174 4.058588 3.174317 4.530463 42 H 3.392060 7.764026 4.608200 6.933762 6.070017 43 H 2.137565 7.881430 3.954699 6.553470 4.571054 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797307 2.549810 3.052566 46 H 4.261730 7.299515 6.146606 2.623857 3.063630 47 H 4.435728 8.523276 6.748381 3.873245 2.518947 48 H 3.082649 7.767278 5.619040 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189046 8.737218 9.999349 7.254170 5.385827 42 H 11.086352 12.184562 13.838432 11.504234 9.449556 43 H 9.710698 11.110908 13.067721 11.483653 9.191330 44 H 5.971073 7.013188 8.966916 8.252862 6.073580 45 H 4.767248 5.424369 7.242438 6.626223 4.571457 46 H 5.816237 6.863620 8.427883 6.311736 3.970341 47 H 5.433841 7.013329 8.901906 7.516230 5.117634 48 H 6.732683 8.112856 9.909472 8.021025 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948246 4.503274 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524538 6.458491 6.095850 4.759807 4.397126 47 H 4.917695 6.928894 6.018020 4.917784 4.842363 48 H 3.562238 5.191766 4.590868 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372218774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828309269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1319. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2198 1149. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000003198 -0.000002098 2 9 -0.000000451 -0.000001559 -0.000000941 3 9 0.000002340 0.000003052 0.000001424 4 8 0.000000627 0.000000931 0.000000343 5 7 -0.000002174 0.000001228 0.000001262 6 7 -0.000002191 0.000000881 0.000001093 7 7 -0.000003040 0.000002588 0.000002294 8 7 0.000000369 -0.000001110 -0.000000661 9 7 -0.000000076 0.000001733 0.000001079 10 6 -0.000003017 0.000002562 0.000002540 11 6 -0.000002296 0.000000769 0.000001148 12 6 -0.000001569 -0.000000362 0.000000271 13 6 0.000000362 -0.000000039 -0.000000164 14 6 0.000000812 -0.000001394 -0.000000988 15 6 0.000002497 -0.000001028 -0.000001295 16 6 0.000000382 -0.000001624 -0.000001215 17 6 -0.000000441 -0.000002893 -0.000001749 18 6 0.000000065 -0.000001479 -0.000001049 19 6 0.000000279 0.000000928 0.000001022 20 6 -0.000000041 -0.000000914 -0.000000509 21 6 -0.000000853 -0.000001302 -0.000000871 22 6 -0.000000978 -0.000000634 -0.000000229 23 6 -0.000000170 0.000000533 0.000000235 24 6 0.000000744 0.000000967 0.000000196 25 6 0.000000606 0.000000284 0.000000021 26 6 0.000000616 0.000000428 0.000000080 27 6 0.000001311 0.000001527 0.000000653 28 6 0.000001628 0.000001887 0.000000949 29 6 0.000001288 0.000001219 0.000000446 30 6 0.000000565 0.000000019 -0.000000113 31 6 0.000000257 -0.000000351 -0.000000251 32 1 -0.000003142 0.000003173 0.000002847 33 1 -0.000002307 0.000000829 0.000001168 34 1 0.000000512 0.000000485 0.000000247 35 1 0.000000391 -0.000001991 -0.000001431 36 1 -0.000000794 -0.000003520 -0.000002102 37 1 -0.000001455 -0.000002240 -0.000001131 38 1 -0.000001419 -0.000001080 -0.000000310 39 1 0.000001394 0.000001799 0.000000899 40 1 0.000001348 0.000000638 0.000000107 41 1 0.000001566 0.000002111 0.000000981 42 1 0.000001558 0.000001549 0.000000636 43 1 0.000000267 -0.000000575 -0.000000463 44 1 -0.000001896 -0.000001055 -0.000000237 45 1 -0.000001797 -0.000000683 0.000000013 46 1 0.000002853 -0.000000334 -0.000000932 47 1 0.000002889 -0.000001915 -0.000001974 48 1 0.000002788 -0.000000839 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003520 RMS 0.000001455 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 0.000000068 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= -2.46D-11 DEPred=-1.81D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.00240670D-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= 2.61735310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 -0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 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2.09424 A59 2.09644 -0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 -0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 0.00000 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0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 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 0.000024 0.000004 NO Predicted change in Energy=-2.121904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995930 7.980043 6.701044 2 9 0 -2.023377 10.794018 2.825016 3 9 0 2.453641 9.489764 0.045731 4 8 0 1.048731 8.394752 4.496554 5 7 0 1.085623 11.151013 5.101070 6 7 0 2.099162 10.864264 5.943948 7 7 0 2.720086 12.465453 4.470018 8 7 0 -0.528352 7.361656 6.474599 9 7 0 3.815253 4.274187 11.918044 10 6 0 3.051917 11.679452 5.526745 11 6 0 1.474338 12.097762 4.227888 12 6 0 -0.145479 10.401973 5.141276 13 6 0 -0.085825 9.166862 4.199561 14 6 0 -1.387688 8.318523 4.368459 15 6 0 -1.373729 7.096051 3.443590 16 6 0 -1.518339 7.871260 5.796138 17 6 0 -2.201459 7.295592 8.058545 18 6 0 -0.887474 7.036880 7.762693 19 6 0 3.017576 4.745685 11.214967 20 6 0 0.113073 6.454862 8.663755 21 6 0 -0.089175 6.422556 10.051709 22 6 0 0.858107 5.860045 10.892434 23 6 0 2.036344 5.324084 10.351617 24 6 0 2.254290 5.358961 8.967164 25 6 0 1.297595 5.920719 8.135305 26 6 0 0.057078 9.646512 2.764080 27 6 0 1.197646 9.329750 2.026562 28 6 0 1.341943 9.809639 0.732624 29 6 0 0.382607 10.608169 0.125785 30 6 0 -0.760668 10.930799 0.851133 31 6 0 -0.902507 10.449399 2.143536 32 1 0 4.019775 11.711768 6.008357 33 1 0 0.825602 12.483201 3.454286 34 1 0 0.860969 7.951810 5.348073 35 1 0 -2.244078 8.951515 4.121462 36 1 0 -2.739451 7.102578 8.976085 37 1 0 -0.985659 6.857119 10.482783 38 1 0 0.698394 5.840245 11.965570 39 1 0 3.167615 4.944005 8.553191 40 1 0 1.457846 5.943412 7.062749 41 1 0 1.969179 8.714705 2.472980 42 1 0 0.530399 10.966652 -0.887190 43 1 0 -1.543314 11.551545 0.427778 44 1 0 -0.972230 11.058482 4.867404 45 1 0 -0.283418 10.075670 6.173365 46 1 0 -0.493019 6.482790 3.647104 47 1 0 -2.268680 6.487748 3.597695 48 1 0 -1.344292 7.409087 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887526 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794022 0.000000 5 N 5.410550 3.869593 5.494331 2.822016 0.000000 6 N 5.903549 5.169913 6.066619 3.049073 1.349048 7 N 7.600606 5.291517 5.338542 4.400538 2.190307 8 N 2.553942 5.228352 7.399424 2.732607 4.341742 9 N 9.345730 12.620656 13.038713 8.928114 10.060454 10 C 7.186172 5.817382 5.932469 3.982876 2.080086 11 C 6.561662 3.987706 5.025050 3.737059 1.345318 12 C 4.052615 3.007534 5.792420 2.422961 1.441628 13 C 4.016798 2.879430 4.879289 1.404128 2.474239 14 C 2.853413 2.985698 5.900304 2.440975 3.831055 15 C 3.744861 3.805212 5.650138 2.943411 5.023780 16 C 1.736077 4.198231 7.173797 2.924519 4.245058 17 C 1.715362 6.297661 9.523106 4.945672 5.866502 18 C 2.542094 6.307695 8.759634 4.032415 5.282370 19 C 8.185281 11.505860 12.148092 7.894879 9.063134 20 C 3.980492 7.581792 9.431820 4.690863 5.974313 21 C 4.701271 8.664635 10.770017 6.003677 6.946026 22 C 6.075833 9.885863 11.548661 6.882468 7.847675 23 C 6.760516 10.151415 11.123772 6.684769 7.900962 24 C 6.290484 9.250095 9.833374 5.536764 7.061185 25 C 4.973156 7.935809 8.917159 4.407185 6.050412 26 C 5.253347 2.376715 3.627328 2.356214 2.963604 27 C 6.423284 3.627202 2.350919 2.645233 3.575212 28 C 7.601750 4.083195 1.345368 4.031754 4.576931 29 C 7.845737 3.620655 2.355084 4.944346 5.053946 30 C 6.922775 2.347202 3.613452 4.795263 4.638884 31 C 5.590261 1.356291 4.072519 3.683151 3.632070 32 H 7.976572 6.891705 6.553090 4.702685 3.121996 33 H 6.739731 3.371349 4.819692 4.225106 2.134065 34 H 4.087419 4.771102 5.746020 0.978028 3.216579 35 H 2.857146 2.263691 6.242584 3.360546 4.109055 36 H 2.451844 7.209379 10.602739 6.007182 6.785039 37 H 4.427606 8.672798 11.300073 6.506765 7.189615 38 H 6.778054 10.746983 12.588981 7.901548 8.687668 39 H 7.115987 9.694382 9.672154 5.731809 7.401268 40 H 4.910684 7.321589 7.925072 3.572366 5.577261 41 H 6.562664 4.515304 2.593638 2.245984 3.690951 42 H 8.884601 4.509107 2.598153 5.988993 6.016770 43 H 7.363395 2.559503 4.513596 5.765325 5.376932 44 H 4.115141 2.312184 6.119313 3.364116 2.073144 45 H 3.468115 3.841213 6.736666 2.722463 2.044616 46 H 4.222899 4.648066 5.540269 2.598876 5.137941 47 H 3.519461 4.381914 6.627885 3.930627 5.937805 48 H 4.645590 3.478849 4.927518 3.332805 5.217303 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410633 6.373338 0.000000 9 N 9.058913 11.125166 7.617772 0.000000 10 C 1.321489 1.358154 5.688595 9.811694 0.000000 11 C 2.203812 1.321254 5.611522 11.217251 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270814 4.339006 2.937754 9.936380 4.233196 14 C 4.595768 5.837906 2.467769 10.021152 5.687492 15 C 5.701946 6.829593 3.157883 10.329802 6.703241 16 C 4.697471 6.389792 1.303871 8.880533 5.955010 17 C 5.975139 7.989155 2.304894 7.760505 7.295629 18 C 5.184274 7.302438 1.376093 6.856753 6.486273 19 C 8.127984 10.255615 6.472093 1.163149 8.968510 20 C 5.548399 7.778891 2.454813 5.389979 6.765647 21 C 6.433606 8.692745 3.724312 4.831485 7.614244 22 C 7.146324 9.399245 4.867686 3.508779 8.213947 23 C 7.079906 9.276845 5.075493 2.592392 8.043722 24 C 6.282695 8.422797 4.238722 3.510132 7.240256 25 C 5.466551 7.634877 2.858028 4.833092 6.560886 26 C 3.970464 4.236539 4.396731 11.259698 4.553485 27 C 4.302717 4.256868 5.161153 11.412800 4.605508 28 C 5.370615 4.787560 6.516203 12.722897 5.422528 29 C 6.071505 5.271212 7.188682 13.818820 6.119088 30 C 5.841217 5.250441 6.664542 13.701316 6.079279 31 C 4.860583 4.753963 5.332191 12.487254 5.347579 32 H 2.100277 2.150284 6.310809 9.501780 1.081547 33 H 3.231305 2.149673 6.098008 12.163927 3.146041 34 H 3.220338 4.959866 1.883495 8.088091 4.327528 35 H 5.083680 6.091976 3.317925 10.926096 6.120786 36 H 6.837858 8.880969 3.348658 7.721338 8.147740 37 H 6.795171 9.018830 4.065614 5.637399 8.007448 38 H 7.966357 10.206073 5.828410 3.488496 9.005214 39 H 6.557377 8.569992 4.881163 3.491465 7.385053 40 H 5.087021 7.131095 2.510442 5.649564 6.148376 41 H 4.084742 4.315104 4.907276 10.598840 4.391757 42 H 7.009704 5.978362 8.265162 14.817334 6.928543 43 H 6.645910 5.945713 7.426262 14.618495 6.865273 44 H 3.260387 3.971231 4.055444 10.893034 4.124815 45 H 2.520159 4.199225 2.741643 9.135516 3.756953 46 H 5.584999 6.840576 2.961146 9.583714 6.565434 47 H 6.613384 7.834647 3.474052 10.542405 7.680090 48 H 6.031482 6.810635 4.159024 11.274085 6.881861 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320404 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808935 3.914058 2.553125 1.532976 0.000000 16 C 5.410993 2.952642 2.505941 1.501793 2.481198 17 C 7.158649 4.731503 4.782188 3.914761 4.692842 18 C 6.609503 4.329692 4.227927 3.662464 4.346791 19 C 10.259332 8.881905 8.854028 8.890793 9.230496 20 C 7.305634 5.296640 5.227192 4.916817 5.465512 21 C 8.280666 6.320702 6.463657 6.130266 6.765420 22 C 9.149046 7.396764 7.524666 7.324614 7.873632 23 C 9.148695 7.595588 7.557667 7.515906 7.905017 24 C 8.275295 6.769659 6.535005 6.570473 6.832999 25 C 7.311293 5.579275 5.285960 5.210503 5.525356 26 C 3.187474 2.502561 1.520227 2.534745 3.002298 27 C 3.547434 3.557400 2.528983 3.631944 3.689085 28 C 4.179701 4.690362 3.804121 4.784726 4.699763 29 C 4.498668 5.047430 4.346545 5.135826 5.140771 30 C 4.214205 4.366170 3.844328 4.425915 4.669258 31 C 3.565251 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591209 7.548030 33 H 1.080685 2.849639 3.519124 4.804051 5.818810 34 H 4.338198 2.656878 1.921419 2.480037 3.058308 35 H 4.872044 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685108 5.841077 4.953383 5.698573 37 H 8.522889 6.465569 6.754516 6.299388 7.053929 38 H 9.981500 8.251817 8.484826 8.258917 8.859734 39 H 8.529459 7.239280 6.882695 7.046286 7.166807 40 H 6.775894 5.112874 4.579453 4.582294 4.737584 41 H 3.843130 3.799797 2.721869 3.875353 3.838901 42 H 5.323012 6.092461 5.430840 6.189789 6.112521 43 H 4.883176 5.049012 4.694394 5.099570 5.382872 44 H 2.734004 1.090655 2.193161 2.815835 4.229575 45 H 3.311109 1.091196 2.181943 2.750393 4.185520 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773447 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717111 3.032596 2.500854 3.717118 1.402984 22 C 5.971995 4.410518 3.771907 2.451353 2.424024 23 C 6.314765 5.206150 4.264377 1.429243 2.797589 24 C 5.531707 4.942654 3.759900 2.451801 2.424431 25 C 4.147987 3.760259 2.481770 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207846 6.707900 27 C 4.869648 7.216408 6.519829 10.428450 7.313933 28 C 6.130065 8.517350 7.879109 11.761415 8.698706 29 C 6.577019 8.976595 8.525818 12.817244 9.498398 30 C 5.864121 8.199842 7.933999 12.646731 9.046242 31 C 4.513043 6.827966 6.574225 11.410095 7.713689 32 H 6.742792 7.899977 7.000954 8.754398 7.067426 33 H 5.678761 7.567931 7.152580 11.175959 7.999196 34 H 2.422469 4.141949 3.118418 7.025000 3.714020 35 H 2.120893 4.271361 4.331831 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611421 2.941765 37 H 4.824611 2.747245 2.727791 4.584772 2.162841 38 H 6.863004 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882312 4.631281 2.673367 3.409566 40 H 3.765446 4.026229 2.680694 4.594368 2.152491 41 H 4.890558 7.113835 6.241524 9.657877 6.846731 42 H 7.644976 10.048180 9.605933 13.832884 10.571233 43 H 6.508795 8.762129 8.637899 13.545659 9.826043 44 H 3.364397 5.084656 4.956124 9.801098 6.064939 45 H 2.554751 3.868025 3.482110 8.045064 4.412426 46 H 2.756352 4.800024 4.171412 8.521405 5.053208 47 H 2.703751 4.533907 4.422271 9.434093 5.598106 48 H 3.435150 5.727513 5.398276 10.192247 6.504673 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430448 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970245 9.002728 8.953858 7.854240 6.653605 27 C 8.631956 9.526691 9.276600 8.065707 6.996300 28 C 10.018272 10.911239 10.636137 9.404710 8.362137 29 C 10.782667 11.776737 11.628587 10.451191 9.325332 30 C 10.267704 11.364889 11.380585 10.295888 9.077252 31 C 8.911575 10.035196 10.113273 9.079639 7.826282 32 H 7.823549 8.251849 7.974985 7.227007 6.743175 33 H 9.005233 9.959583 10.014590 9.120733 8.074706 34 H 5.036425 5.925827 5.772512 4.664979 3.476295 35 H 6.797578 8.063920 8.384217 7.524799 6.151432 36 H 2.939959 4.261303 5.278574 5.289398 4.289690 37 H 1.085520 2.135754 3.391151 3.877995 3.405987 38 H 2.149934 1.085136 2.159023 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150715 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180947 8.959396 8.577513 7.315513 6.349748 42 H 11.861374 12.843068 12.665592 11.468492 10.366072 43 H 11.001867 12.151914 12.250624 11.211200 9.959063 44 H 7.010608 8.165469 8.485955 7.726772 6.498299 45 H 5.331465 6.429945 6.739188 6.040912 4.859262 46 H 6.417607 7.396497 7.258840 6.092105 4.864789 47 H 6.812399 7.961409 8.093380 7.110740 5.799116 48 H 7.819727 8.912241 8.891403 7.766863 6.490508 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522100 5.430756 6.214679 7.003684 7.075274 33 H 3.018910 3.481532 3.849933 3.845895 3.420907 34 H 3.193004 3.611718 4.998524 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100380 36 H 7.271944 8.291978 9.588566 10.018195 9.197048 37 H 8.273232 9.076805 10.449914 11.099997 10.460122 38 H 9.978295 10.545605 11.931024 12.767668 12.311512 39 H 8.081016 8.106320 9.389821 10.529018 10.516407 40 H 5.844112 6.074386 7.418330 8.428379 8.269220 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970801 4.900144 4.951900 4.023865 45 H 3.453018 4.466086 5.684561 6.107403 5.411577 46 H 3.330386 3.686420 4.788445 5.494103 5.260597 47 H 4.010218 4.749827 5.681566 6.005111 5.436765 48 H 2.665500 3.207394 3.968320 4.286402 3.889957 31 32 33 34 35 31 C 0.000000 32 H 6.384299 0.000000 33 H 2.973344 4.161866 0.000000 34 H 4.429093 4.954928 4.911332 0.000000 35 H 2.820578 7.100368 4.726612 3.485011 0.000000 36 H 7.826832 8.702825 8.494172 5.181378 5.218365 37 H 9.080442 8.285075 9.183312 5.565395 6.814434 38 H 10.967204 8.999708 10.797546 6.948122 8.936900 39 H 9.378643 7.280451 9.398049 4.963898 8.061438 40 H 7.076288 6.399152 7.495970 2.707404 5.603936 41 H 3.371094 5.068157 4.058607 3.174319 4.530464 42 H 3.392060 7.763989 4.608198 6.933763 6.070016 43 H 2.137565 7.881402 3.954680 6.553470 4.571053 44 H 2.792006 5.162235 2.694239 3.639104 2.571641 45 H 4.094199 4.606681 3.797304 2.549806 3.052575 46 H 4.261736 7.299523 6.146615 2.623852 3.063630 47 H 4.435729 8.523282 6.748378 3.873242 2.518945 48 H 3.082653 7.767273 5.619040 3.724041 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325118 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303309 4.963165 4.306347 0.000000 40 H 4.756240 4.301419 4.962365 2.478617 0.000000 41 H 8.189049 8.737198 9.999334 7.254198 5.385862 42 H 11.086351 12.184539 13.838415 11.504259 9.449584 43 H 9.710695 11.110883 13.067703 11.483674 9.191352 44 H 5.971056 7.013139 8.966881 8.252889 6.073611 45 H 4.767244 5.424324 7.242405 6.626250 4.571494 46 H 5.816238 6.863623 8.427883 6.311718 3.970319 47 H 5.433849 7.013345 8.901917 7.516209 5.117607 48 H 6.732687 8.112857 9.909471 8.021012 5.636705 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948250 4.503279 0.000000 45 H 4.540844 7.162932 6.064430 1.773673 0.000000 46 H 3.524547 6.458501 6.095856 4.759804 4.397126 47 H 4.917700 6.928898 6.018021 4.917779 4.842368 48 H 3.562239 5.191772 4.590873 4.422784 4.743365 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329669 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372029417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828119539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000018 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2252 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2950 889. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003241 -0.000002042 2 9 -0.000000489 -0.000001475 -0.000000846 3 9 0.000002309 0.000003050 0.000001485 4 8 0.000000728 0.000000746 0.000000456 5 7 -0.000001977 0.000000203 0.000000818 6 7 -0.000002621 0.000002121 0.000001929 7 7 -0.000002701 0.000002130 0.000002174 8 7 0.000000473 -0.000000849 -0.000000851 9 7 0.000000004 0.000001657 0.000001150 10 6 -0.000002665 0.000002152 0.000002069 11 6 -0.000002714 0.000001738 0.000001775 12 6 -0.000001342 -0.000000306 -0.000000022 13 6 -0.000000044 -0.000000164 -0.000000052 14 6 0.000000836 -0.000001177 -0.000001142 15 6 0.000002402 -0.000001133 -0.000001334 16 6 0.000000431 -0.000001835 -0.000001233 17 6 -0.000000421 -0.000002734 -0.000001744 18 6 -0.000000128 -0.000001682 -0.000001066 19 6 -0.000000259 0.000001297 0.000000565 20 6 -0.000000056 -0.000000866 -0.000000651 21 6 -0.000000806 -0.000001443 -0.000000545 22 6 -0.000000717 -0.000000773 -0.000000292 23 6 0.000000060 0.000000391 0.000000335 24 6 0.000000755 0.000000921 0.000000658 25 6 0.000000853 0.000000278 -0.000000010 26 6 0.000000570 0.000000227 0.000000087 27 6 0.000001284 0.000001488 0.000000718 28 6 0.000001639 0.000001951 0.000000784 29 6 0.000001285 0.000001173 0.000000513 30 6 0.000000574 0.000000037 -0.000000132 31 6 0.000000228 -0.000000412 -0.000000379 32 1 -0.000003147 0.000003136 0.000002856 33 1 -0.000002355 0.000000931 0.000001109 34 1 0.000000641 0.000000503 0.000000103 35 1 0.000000422 -0.000002006 -0.000001412 36 1 -0.000000822 -0.000003451 -0.000002129 37 1 -0.000001486 -0.000002280 -0.000001137 38 1 -0.000001453 -0.000001097 -0.000000418 39 1 0.000001331 0.000001883 0.000000888 40 1 0.000001351 0.000000658 0.000000101 41 1 0.000001608 0.000002080 0.000001022 42 1 0.000001565 0.000001546 0.000000653 43 1 0.000000275 -0.000000577 -0.000000431 44 1 -0.000001906 -0.000001012 -0.000000193 45 1 -0.000001799 -0.000000725 -0.000000082 46 1 0.000002899 -0.000000349 -0.000000922 47 1 0.000002910 -0.000001895 -0.000001963 48 1 0.000002787 -0.000000812 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000069 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= 8.64D-12 DEPred=-2.12D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.11256550D-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= 2.61735313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 -0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 -0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 -0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 -0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 -0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 -0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89278 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92653 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 -0.00000 0.00000 -0.00000 -0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A62 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13780 D12 -3.05233 0.00000 0.00000 0.00001 0.00001 -3.05232 D13 0.09634 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67160 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72114 0.00000 0.00000 -0.00001 -0.00001 -2.72115 D20 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00737 -0.00000 0.00000 -0.00001 -0.00001 0.00736 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 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-0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.423424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.980038 6.701043 2 9 0 -2.023377 10.794027 2.825015 3 9 0 2.453627 9.489745 0.045722 4 8 0 1.048726 8.394755 4.496551 5 7 0 1.085630 11.151008 5.101076 6 7 0 2.099153 10.864259 5.943974 7 7 0 2.720118 12.465417 4.470029 8 7 0 -0.528353 7.361664 6.474600 9 7 0 3.815264 4.274206 11.918042 10 6 0 3.051926 11.679425 5.526769 11 6 0 1.474366 12.097746 4.227891 12 6 0 -0.145480 10.401979 5.141272 13 6 0 -0.085829 9.166866 4.199559 14 6 0 -1.387694 8.318530 4.368460 15 6 0 -1.373740 7.096058 3.443590 16 6 0 -1.518342 7.871264 5.796138 17 6 0 -2.201462 7.295589 8.058544 18 6 0 -0.887475 7.036882 7.762692 19 6 0 3.017585 4.745701 11.214965 20 6 0 0.113074 6.454866 8.663754 21 6 0 -0.089191 6.422522 10.051705 22 6 0 0.858093 5.860015 10.892430 23 6 0 2.036351 5.324097 10.351615 24 6 0 2.254315 5.359012 8.967168 25 6 0 1.297617 5.920766 8.135308 26 6 0 0.057072 9.646511 2.764077 27 6 0 1.197637 9.329742 2.026556 28 6 0 1.341933 9.809627 0.732617 29 6 0 0.382598 10.608160 0.125778 30 6 0 -0.760673 10.930797 0.851129 31 6 0 -0.902511 10.449401 2.143532 32 1 0 4.019779 11.711732 6.008392 33 1 0 0.825644 12.483185 3.454278 34 1 0 0.860965 7.951815 5.348072 35 1 0 -2.244083 8.951524 4.121466 36 1 0 -2.739454 7.102573 8.976082 37 1 0 -0.985692 6.857050 10.482777 38 1 0 0.698366 5.840184 11.965563 39 1 0 3.167656 4.944089 8.553197 40 1 0 1.457883 5.943486 7.062755 41 1 0 1.969168 8.714696 2.472975 42 1 0 0.530390 10.966639 -0.887199 43 1 0 -1.543318 11.551546 0.427774 44 1 0 -0.972224 11.058495 4.867394 45 1 0 -0.283430 10.075677 6.173360 46 1 0 -0.493029 6.482796 3.647099 47 1 0 -2.268691 6.487756 3.597699 48 1 0 -1.344308 7.409096 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887535 0.000000 3 F 8.733283 5.428553 0.000000 4 O 4.625047 4.241269 4.794020 0.000000 5 N 5.410555 3.869601 5.494344 2.822010 0.000000 6 N 5.903541 5.169921 6.066656 3.049078 1.349048 7 N 7.600613 5.291537 5.338552 4.400517 2.190307 8 N 2.553942 5.228354 7.399419 2.732606 4.341732 9 N 9.345732 12.620655 13.038708 8.928112 10.060434 10 C 7.186167 5.817396 5.932499 3.982865 2.080086 11 C 6.561675 3.987725 5.025053 3.737043 1.345318 12 C 4.052626 3.007531 5.792423 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744855 3.805212 5.650131 2.943414 5.023781 16 C 1.736077 4.198235 7.173793 2.924519 4.245056 17 C 1.715362 6.297667 9.523103 4.945673 5.866501 18 C 2.542094 6.307699 8.759631 4.032415 5.282364 19 C 8.185283 11.505860 12.148086 7.894877 9.063114 20 C 3.980493 7.581795 9.431816 4.690863 5.974302 21 C 4.701271 8.664651 10.770027 6.003690 6.946042 22 C 6.075834 9.885875 11.548668 6.882479 7.847685 23 C 6.760518 10.151416 11.123767 6.684768 7.900945 24 C 6.290487 9.250085 9.833355 5.536749 7.061141 25 C 4.973159 7.935798 8.917140 4.407167 6.050366 26 C 5.253350 2.376715 3.627328 2.356213 2.963614 27 C 6.423283 3.627202 2.350919 2.645231 3.575224 28 C 7.601750 4.083195 1.345368 4.031753 4.576946 29 C 7.845739 3.620655 2.355084 4.944345 5.053962 30 C 6.922779 2.347202 3.613452 4.795263 4.638899 31 C 5.590267 1.356292 4.072519 3.683150 3.632082 32 H 7.976562 6.891720 6.553129 4.702675 3.121997 33 H 6.739754 3.371372 4.819675 4.225087 2.134065 34 H 4.087421 4.771103 5.746018 0.978028 3.216569 35 H 2.857146 2.263695 6.242583 3.360547 4.109057 36 H 2.451842 7.209385 10.602736 6.007183 6.785039 37 H 4.427606 8.672826 11.300094 6.506789 7.189656 38 H 6.778053 10.747002 12.588997 7.901564 8.687692 39 H 7.115990 9.694363 9.672123 5.731783 7.401203 40 H 4.910689 7.321568 7.925037 3.572328 5.577189 41 H 6.562662 4.515304 2.593638 2.245983 3.690959 42 H 8.884603 4.509108 2.598153 5.988992 6.016787 43 H 7.363400 2.559503 4.513597 5.765325 5.376946 44 H 4.115164 2.312180 6.119310 3.364116 2.073144 45 H 3.468117 3.841205 6.736671 2.722467 2.044615 46 H 4.222895 4.648064 5.540256 2.598878 5.137939 47 H 3.519451 4.381917 6.627878 3.930628 5.937805 48 H 4.645583 3.478846 4.927513 3.332810 5.217308 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410614 6.373317 0.000000 9 N 9.058881 11.125116 7.617774 0.000000 10 C 1.321489 1.358154 5.688571 9.811642 0.000000 11 C 2.203812 1.321254 5.611511 11.217219 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270821 4.339001 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021154 5.687488 15 C 5.701950 6.829588 3.157886 10.329809 6.703238 16 C 4.697461 6.389785 1.303871 8.880534 5.954997 17 C 5.975123 7.989150 2.304894 7.760507 7.295614 18 C 5.184254 7.302421 1.376093 6.856754 6.486250 19 C 8.127952 10.255568 6.472094 1.163149 8.968460 20 C 5.548374 7.778864 2.454813 5.389979 6.765614 21 C 6.433609 8.692750 3.724316 4.831485 7.614242 22 C 7.146321 9.399240 4.867690 3.508779 8.213936 23 C 7.079876 9.276802 5.075494 2.592391 8.043676 24 C 6.282636 8.422721 4.238721 3.510132 7.240176 25 C 5.466491 7.634805 2.858026 4.833092 6.560810 26 C 3.970484 4.236546 4.396729 11.259696 4.553499 27 C 4.302747 4.256872 5.161149 11.412796 4.605527 28 C 5.370649 4.787574 6.516200 12.722893 5.422556 29 C 6.071536 5.271235 7.188679 13.818816 6.119120 30 C 5.841241 5.250467 6.664541 13.701313 6.079306 31 C 4.860601 4.753982 5.332191 12.487253 5.347599 32 H 2.100277 2.150284 6.310780 9.501715 1.081547 33 H 3.231305 2.149673 6.098002 12.163900 3.146042 34 H 3.220331 4.959840 1.883494 8.088090 4.327507 35 H 5.083678 6.091981 3.317924 10.926097 6.120786 36 H 6.837841 8.880965 3.348658 7.721342 8.147724 37 H 6.795199 9.018867 4.065622 5.637397 8.007476 38 H 7.966371 10.206088 5.828414 3.488495 9.005223 39 H 6.557298 8.569885 4.881160 3.491465 7.384945 40 H 5.086935 7.130993 2.510436 5.649563 6.148270 41 H 4.084771 4.315097 4.907272 10.598836 4.391770 42 H 7.009737 5.978388 8.265159 14.817330 6.928578 43 H 6.645932 5.945743 7.426262 14.618493 6.865301 44 H 3.260384 3.971236 4.055452 10.893037 4.124816 45 H 2.520154 4.199225 2.741642 9.135521 3.756951 46 H 5.585002 6.840562 2.961152 9.583724 6.565426 47 H 6.613383 7.834642 3.474054 10.542411 7.680085 48 H 6.031493 6.810635 4.159028 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320401 1.554312 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505941 1.501793 2.481197 17 C 7.158653 4.731511 4.782190 3.914760 4.692839 18 C 6.609497 4.329697 4.227929 3.662465 4.346792 19 C 10.259302 8.881903 8.854027 8.890794 9.230503 20 C 7.305620 5.296643 5.227192 4.916818 5.465515 21 C 8.280681 6.320728 6.463671 6.130272 6.765419 22 C 9.149052 7.396784 7.524677 7.324619 7.873633 23 C 9.148669 7.595588 7.557666 7.515908 7.905023 24 C 8.275240 6.769639 6.534992 6.570471 6.833010 25 C 7.311240 5.579252 5.285945 5.210501 5.525367 26 C 3.187479 2.502562 1.520227 2.534744 3.002294 27 C 3.547435 3.557402 2.528983 3.631941 3.689079 28 C 4.179709 4.690364 3.804121 4.784724 4.699756 29 C 4.498684 5.047431 4.346545 5.135824 5.140765 30 C 4.214225 4.366170 3.844328 4.425914 4.669254 31 C 3.565268 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591203 7.548026 33 H 1.080685 2.849641 3.519119 4.804055 5.818810 34 H 4.338180 2.656879 1.921419 2.480038 3.058313 35 H 4.872053 2.747354 2.170375 1.093202 2.158649 36 H 8.077954 5.685116 5.841079 4.953382 5.698569 37 H 8.522933 6.465614 6.754542 6.299398 7.053926 38 H 9.981524 8.251848 8.484844 8.258924 8.859733 39 H 8.529379 7.239245 6.882672 7.046282 7.166821 40 H 6.775813 5.112830 4.579423 4.582288 4.737601 41 H 3.843122 3.799800 2.721869 3.875350 3.838895 42 H 5.323029 6.092463 5.430839 6.189788 6.112515 43 H 4.883199 5.049011 4.694394 5.099570 5.382868 44 H 2.734009 1.090655 2.193162 2.815840 4.229579 45 H 3.311111 1.091196 2.181942 2.750387 4.185517 46 H 5.977928 4.208722 2.770425 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727061 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207844 6.707900 27 C 4.869646 7.216407 6.519828 10.428447 7.313931 28 C 6.130063 8.517349 7.879107 11.761411 8.698704 29 C 6.577018 8.976596 8.525818 12.817241 9.498396 30 C 5.864122 8.199844 7.934000 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742775 7.899954 7.000923 8.754334 7.067384 33 H 5.678767 7.567945 7.152582 11.175935 7.999189 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727793 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631282 2.673367 3.409566 40 H 3.765443 4.026236 2.680696 4.594367 2.152491 41 H 4.890555 7.113832 6.241521 9.657872 6.846727 42 H 7.644975 10.048181 9.605933 13.832880 10.571232 43 H 6.508796 8.762133 8.637901 13.545658 9.826044 44 H 3.364409 5.084676 4.956138 9.801102 6.064950 45 H 2.554749 3.868030 3.482115 8.045069 4.412432 46 H 2.756353 4.800023 4.171415 8.521415 5.053214 47 H 2.703748 4.533900 4.422269 9.434098 5.598107 48 H 3.435149 5.727510 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953857 7.854226 6.653590 27 C 8.631967 9.526700 9.276597 8.065690 6.996282 28 C 10.018283 10.911248 10.636133 9.404693 8.362120 29 C 10.782680 11.776747 11.628585 10.451175 9.325315 30 C 10.267718 11.364901 11.380584 10.295875 9.077238 31 C 8.911590 10.035208 10.113273 9.079626 7.826269 32 H 7.823538 8.251828 7.974926 7.226913 6.743087 33 H 9.005254 9.959595 10.014570 9.120685 8.074661 34 H 5.036437 5.925836 5.772511 4.664965 3.476278 35 H 6.797584 8.063925 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289406 4.289699 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180957 8.959404 8.577509 7.315495 6.349728 42 H 11.861386 12.843078 12.665589 11.468476 10.366056 43 H 11.001882 12.151926 12.250624 11.211188 9.959050 44 H 7.010640 8.165495 8.485961 7.726759 6.498285 45 H 5.331495 6.429970 6.739193 6.040898 4.859243 46 H 6.417608 7.396500 7.258850 6.092120 4.864804 47 H 6.812390 7.961403 8.093385 7.110755 5.799132 48 H 7.819728 8.912244 8.891411 7.766874 6.490518 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522116 5.430780 6.214714 7.003721 7.075305 33 H 3.018907 3.481518 3.849923 3.845897 3.420921 34 H 3.193004 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100382 36 H 7.271945 8.291977 9.588565 10.018196 9.197051 37 H 8.273257 9.076828 10.449937 11.100022 10.460149 38 H 9.978313 10.545622 11.931041 12.767686 12.311531 39 H 8.080991 8.106292 9.389792 10.528991 10.516383 40 H 5.844082 6.074352 7.418298 8.428350 8.269194 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734427 3.970798 4.900140 4.951895 4.023860 45 H 3.453018 4.466089 5.684564 6.107404 5.411574 46 H 3.330380 3.686409 4.788433 5.494092 5.260589 47 H 4.010216 4.749822 5.681560 6.005107 5.436763 48 H 2.665498 3.207391 3.968315 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384321 0.000000 33 H 2.973357 4.161867 0.000000 34 H 4.429093 4.954906 4.911316 0.000000 35 H 2.820580 7.100366 4.726626 3.485012 0.000000 36 H 7.826836 8.702801 8.494188 5.181379 5.218363 37 H 9.080469 8.285095 9.183362 5.565416 6.814445 38 H 10.967222 8.999707 10.797575 6.948137 8.936906 39 H 9.378620 7.280325 9.397977 4.963876 8.061432 40 H 7.076262 6.399035 7.495899 2.707366 5.603929 41 H 3.371094 5.068176 4.058586 3.174317 4.530463 42 H 3.392060 7.764031 4.608200 6.933761 6.070017 43 H 2.137565 7.881434 3.954701 6.553470 4.571055 44 H 2.792002 5.162236 2.694247 3.639106 2.571645 45 H 4.094196 4.606679 3.797308 2.549810 3.052564 46 H 4.261730 7.299514 6.146605 2.623857 3.063630 47 H 4.435728 8.523275 6.748382 3.873245 2.518947 48 H 3.082649 7.767279 5.619040 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325100 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756253 4.301420 4.962365 2.478616 0.000000 41 H 8.189046 8.737219 9.999349 7.254168 5.385824 42 H 11.086352 12.184563 13.838433 11.504232 9.449554 43 H 9.710699 11.110910 13.067722 11.483651 9.191328 44 H 5.971075 7.013192 8.966919 8.252861 6.073578 45 H 4.767248 5.424373 7.242440 6.626222 4.571455 46 H 5.816237 6.863620 8.427883 6.311738 3.970343 47 H 5.433841 7.013328 8.901905 7.516231 5.117636 48 H 6.732682 8.112856 9.909473 8.021026 5.636719 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458523 5.948245 4.503273 0.000000 45 H 4.540850 7.162932 6.064426 1.773673 0.000000 46 H 3.524537 6.458490 6.095849 4.759807 4.397126 47 H 4.917695 6.928893 6.018020 4.917785 4.842362 48 H 3.562238 5.191765 4.590867 4.422784 4.743362 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372262532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828353059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000145 -0.000003207 -0.000002114 2 9 -0.000000432 -0.000001573 -0.000000945 3 9 0.000002341 0.000003052 0.000001419 4 8 0.000000645 0.000000946 0.000000315 5 7 -0.000002348 0.000001378 0.000001129 6 7 -0.000001992 0.000000700 0.000001251 7 7 -0.000003252 0.000002460 0.000002376 8 7 0.000000416 -0.000001129 -0.000000685 9 7 -0.000000002 0.000001691 0.000001145 10 6 -0.000002993 0.000002728 0.000002432 11 6 -0.000002041 0.000000869 0.000001053 12 6 -0.000001672 -0.000000459 0.000000268 13 6 0.000000389 -0.000000045 -0.000000174 14 6 0.000000811 -0.000001415 -0.000000952 15 6 0.000002501 -0.000001016 -0.000001288 16 6 0.000000277 -0.000001562 -0.000001263 17 6 -0.000000463 -0.000002887 -0.000001780 18 6 0.000000049 -0.000001493 -0.000000946 19 6 -0.000000039 0.000001111 0.000000740 20 6 -0.000000025 -0.000000917 -0.000000499 21 6 -0.000000840 -0.000001306 -0.000000842 22 6 -0.000000817 -0.000000707 -0.000000292 23 6 -0.000000058 0.000000469 0.000000344 24 6 0.000000730 0.000000955 0.000000368 25 6 0.000000649 0.000000251 0.000000040 26 6 0.000000605 0.000000466 0.000000064 27 6 0.000001325 0.000001530 0.000000639 28 6 0.000001628 0.000001880 0.000000969 29 6 0.000001286 0.000001223 0.000000442 30 6 0.000000568 0.000000012 -0.000000102 31 6 0.000000243 -0.000000338 -0.000000237 32 1 -0.000003177 0.000003153 0.000002852 33 1 -0.000002301 0.000000785 0.000001214 34 1 0.000000500 0.000000471 0.000000286 35 1 0.000000395 -0.000001989 -0.000001430 36 1 -0.000000785 -0.000003527 -0.000002095 37 1 -0.000001467 -0.000002229 -0.000001137 38 1 -0.000001439 -0.000001064 -0.000000346 39 1 0.000001355 0.000001817 0.000000886 40 1 0.000001340 0.000000642 0.000000083 41 1 0.000001562 0.000002113 0.000000979 42 1 0.000001558 0.000001550 0.000000634 43 1 0.000000267 -0.000000576 -0.000000465 44 1 -0.000001895 -0.000001044 -0.000000246 45 1 -0.000001789 -0.000000682 0.000000057 46 1 0.000002851 -0.000000335 -0.000000934 47 1 0.000002892 -0.000001915 -0.000001977 48 1 0.000002789 -0.000000841 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000072 Search for a local minimum. Step number 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= 3.18D-12 DEPred=-2.42D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.26622927D-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= 2.61735310D-03 Quartic linear search produced a step of -0.53766. Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 -0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 -0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 -0.00000 0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 -0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 -0.00000 0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 -0.00000 0.00000 2.56654 R12 2.49681 -0.00000 -0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 -0.00000 0.00000 -0.00000 2.60044 R15 2.19803 0.00000 -0.00000 0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 -0.00000 0.00000 -0.00000 2.93722 R19 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 0.00000 2.87281 R23 2.89691 -0.00000 -0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 -0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 -0.00000 0.00000 2.06585 R26 2.06418 -0.00000 -0.00000 0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 -0.00000 0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 -0.00000 0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 0.00000 2.70088 R33 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 -0.00000 0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 -0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 -0.00000 0.00000 -0.00000 1.78431 A8 1.96185 0.00000 -0.00000 0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 -0.00000 0.00000 2.12120 A11 2.15055 -0.00000 -0.00000 0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 -0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 -0.00000 -0.00000 0.00000 -0.00000 1.94250 A16 1.90453 0.00000 -0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 0.00000 1.86471 A18 1.93401 0.00000 -0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 0.00000 1.91801 A20 1.89830 -0.00000 0.00000 0.00000 0.00000 1.89830 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.132463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980041 6.701044 2 9 0 -2.023376 10.794022 2.825016 3 9 0 2.453635 9.489755 0.045727 4 8 0 1.048729 8.394753 4.496553 5 7 0 1.085626 11.151011 5.101072 6 7 0 2.099159 10.864263 5.943958 7 7 0 2.720099 12.465438 4.470021 8 7 0 -0.528353 7.361660 6.474600 9 7 0 3.815257 4.274194 11.918043 10 6 0 3.051921 11.679442 5.526754 11 6 0 1.474349 12.097756 4.227889 12 6 0 -0.145480 10.401976 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318526 4.368459 15 6 0 -1.373733 7.096054 3.443591 16 6 0 -1.518340 7.871262 5.796138 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887475 7.036881 7.762692 19 6 0 3.017579 4.745691 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089182 6.422540 10.051707 22 6 0 0.858101 5.860031 10.892432 23 6 0 2.036347 5.324089 10.351616 24 6 0 2.254301 5.358983 8.967166 25 6 0 1.297605 5.920739 8.135307 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329747 2.026560 28 6 0 1.341939 9.809634 0.732621 29 6 0 0.382603 10.608165 0.125782 30 6 0 -0.760670 10.930798 0.851131 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019777 11.711754 6.008370 33 1 0 0.825619 12.483195 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951519 4.121464 36 1 0 -2.739452 7.102576 8.976084 37 1 0 -0.985674 6.857088 10.482780 38 1 0 0.698381 5.840217 11.965567 39 1 0 3.167633 4.944041 8.553194 40 1 0 1.457862 5.943444 7.062752 41 1 0 1.969175 8.714701 2.472978 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543316 11.551545 0.427777 44 1 0 -0.972228 11.058487 4.867400 45 1 0 -0.283422 10.075673 6.173363 46 1 0 -0.493023 6.482792 3.647102 47 1 0 -2.268685 6.487751 3.597697 48 1 0 -1.344298 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887530 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410553 3.869595 5.494337 2.822014 0.000000 6 N 5.903547 5.169916 6.066635 3.049076 1.349048 7 N 7.600609 5.291524 5.338546 4.400529 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345731 12.620655 13.038711 8.928113 10.060447 10 C 7.186171 5.817387 5.932481 3.982872 2.080086 11 C 6.561668 3.987713 5.025052 3.737053 1.345318 12 C 4.052620 3.007532 5.792421 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985698 5.900303 2.440975 3.831056 15 C 3.744858 3.805212 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245057 17 C 1.715362 6.297663 9.523104 4.945673 5.866502 18 C 2.542094 6.307696 8.759632 4.032415 5.282369 19 C 8.185282 11.505860 12.148089 7.894878 9.063127 20 C 3.980492 7.581793 9.431818 4.690863 5.974309 21 C 4.701271 8.664642 10.770021 6.003683 6.946035 22 C 6.075833 9.885868 11.548664 6.882473 7.847681 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290485 9.250091 9.833366 5.536758 7.061167 25 C 4.973157 7.935804 8.917151 4.407177 6.050393 26 C 5.253348 2.376715 3.627328 2.356213 2.963608 27 C 6.423283 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053953 30 C 6.922777 2.347202 3.613452 4.795263 4.638890 31 C 5.590264 1.356292 4.072519 3.683150 3.632075 32 H 7.976569 6.891711 6.553106 4.702681 3.121996 33 H 6.739741 3.371358 4.819686 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451843 7.209381 10.602738 6.007182 6.785040 37 H 4.427606 8.672810 11.300083 6.506776 7.189635 38 H 6.778053 10.746992 12.588988 7.901555 8.687680 39 H 7.115988 9.694373 9.672140 5.731797 7.401241 40 H 4.910686 7.321580 7.925056 3.572350 5.577230 41 H 6.562663 4.515304 2.593638 2.245983 3.690955 42 H 8.884601 4.509107 2.598153 5.988993 6.016777 43 H 7.363397 2.559503 4.513597 5.765325 5.376937 44 H 4.115150 2.312182 6.119312 3.364116 2.073144 45 H 3.468116 3.841210 6.736668 2.722464 2.044616 46 H 4.222897 4.648065 5.540264 2.598877 5.137940 47 H 3.519457 4.381915 6.627882 3.930628 5.937805 48 H 4.645587 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058901 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811674 0.000000 11 C 2.203812 1.321254 5.611518 11.217239 2.085850 12 C 2.428253 3.594440 3.341836 9.957999 3.464662 13 C 3.270817 4.339004 2.937753 9.936380 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157884 10.329804 6.703240 16 C 4.697468 6.389790 1.303871 8.880534 5.955005 17 C 5.975133 7.989154 2.304894 7.760506 7.295624 18 C 5.184267 7.302432 1.376093 6.856753 6.486265 19 C 8.127972 10.255597 6.472094 1.163149 8.968491 20 C 5.548390 7.778882 2.454813 5.389979 6.765635 21 C 6.433610 8.692750 3.724314 4.831485 7.614246 22 C 7.146325 9.399246 4.867688 3.508779 8.213945 23 C 7.079895 9.276829 5.075493 2.592391 8.043705 24 C 6.282671 8.422766 4.238721 3.510132 7.240223 25 C 5.466527 7.634847 2.858027 4.833092 6.560855 26 C 3.970473 4.236541 4.396730 11.259697 4.553491 27 C 4.302730 4.256870 5.161151 11.412798 4.605516 28 C 5.370629 4.787565 6.516202 12.722895 5.422539 29 C 6.071518 5.271221 7.188681 13.818818 6.119101 30 C 5.841227 5.250451 6.664542 13.701315 6.079289 31 C 4.860590 4.753970 5.332191 12.487253 5.347587 32 H 2.100277 2.150284 6.310798 9.501755 1.081547 33 H 3.231305 2.149673 6.098006 12.163917 3.146041 34 H 3.220336 4.959856 1.883495 8.088090 4.327520 35 H 5.083679 6.091978 3.317925 10.926097 6.120786 36 H 6.837852 8.880968 3.348658 7.721339 8.147735 37 H 6.795186 9.018848 4.065618 5.637398 8.007463 38 H 7.966366 10.206082 5.828412 3.488495 9.005221 39 H 6.557344 8.569947 4.881161 3.491464 7.385008 40 H 5.086985 7.131052 2.510439 5.649563 6.148331 41 H 4.084754 4.315102 4.907274 10.598839 4.391762 42 H 7.009718 5.978372 8.265161 14.817332 6.928556 43 H 6.645919 5.945725 7.426262 14.618494 6.865284 44 H 3.260386 3.971234 4.055447 10.893035 4.124815 45 H 2.520157 4.199225 2.741643 9.135518 3.756952 46 H 5.585001 6.840570 2.961148 9.583718 6.565431 47 H 6.613384 7.834645 3.474053 10.542407 7.680088 48 H 6.031487 6.810634 4.159026 11.274088 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808935 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158652 4.731506 4.782189 3.914760 4.692840 18 C 6.609501 4.329694 4.227928 3.662465 4.346791 19 C 10.259321 8.881904 8.854028 8.890793 9.230499 20 C 7.305629 5.296642 5.227192 4.916818 5.465513 21 C 8.280674 6.320714 6.463663 6.130268 6.765419 22 C 9.149050 7.396773 7.524671 7.324616 7.873632 23 C 9.148685 7.595588 7.557667 7.515907 7.905019 24 C 8.275273 6.769651 6.534999 6.570472 6.833003 25 C 7.311271 5.579265 5.285953 5.210502 5.525361 26 C 3.187476 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689083 28 C 4.179705 4.690363 3.804121 4.784725 4.699760 29 C 4.498675 5.047430 4.346545 5.135825 5.140768 30 C 4.214213 4.366170 3.844328 4.425914 4.669256 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591206 7.548028 33 H 1.080685 2.849640 3.519122 4.804052 5.818810 34 H 4.338191 2.656879 1.921419 2.480037 3.058310 35 H 4.872048 2.747355 2.170376 1.093202 2.158649 36 H 8.077952 5.685112 5.841078 4.953383 5.698571 37 H 8.522910 6.465589 6.754528 6.299392 7.053927 38 H 9.981512 8.251831 8.484835 8.258920 8.859733 39 H 8.529426 7.239265 6.882685 7.046284 7.166813 40 H 6.775860 5.112855 4.579440 4.582292 4.737591 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323019 6.092462 5.430839 6.189789 6.112518 43 H 4.883185 5.049011 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181942 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769030 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500855 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451353 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797590 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707900 27 C 4.869647 7.216407 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698705 29 C 6.577018 8.976595 8.525818 12.817243 9.498397 30 C 5.864121 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827967 6.574226 11.410094 7.713689 32 H 6.742786 7.899968 7.000943 8.754374 7.067411 33 H 5.678764 7.567937 7.152581 11.175950 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215052 6.611423 2.941766 37 H 4.824614 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765444 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644975 10.048180 9.605933 13.832882 10.571233 43 H 6.508795 8.762130 8.637900 13.545658 9.826043 44 H 3.364402 5.084664 4.956130 9.801099 6.064944 45 H 2.554750 3.868028 3.482112 8.045066 4.412429 46 H 2.756352 4.800023 4.171413 8.521409 5.053210 47 H 2.703750 4.533904 4.422270 9.434095 5.598107 48 H 3.435149 5.727512 5.398276 10.192249 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970251 9.002733 8.953858 7.854234 6.653599 27 C 8.631961 9.526695 9.276599 8.065699 6.996293 28 C 10.018277 10.911243 10.636135 9.404702 8.362130 29 C 10.782673 11.776742 11.628586 10.451184 9.325324 30 C 10.267710 11.364895 11.380584 10.295882 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823547 8.251844 7.974963 7.226969 6.743139 33 H 9.005243 9.959590 10.014583 9.120713 8.074687 34 H 5.036430 5.925831 5.772511 4.664973 3.476288 35 H 6.797581 8.063922 8.384218 7.524798 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577511 7.315505 6.349740 42 H 11.861380 12.843072 12.665591 11.468485 10.366065 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010622 8.165480 8.485957 7.726767 6.498293 45 H 5.331479 6.429956 6.739190 6.040906 4.859254 46 H 6.417607 7.396497 7.258844 6.092111 4.864795 47 H 6.812395 7.961406 8.093382 7.110746 5.799123 48 H 7.819727 8.912242 8.891406 7.766867 6.490512 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430766 6.214693 7.003698 7.075286 33 H 3.018909 3.481527 3.849930 3.845896 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273244 9.076816 10.449924 11.100008 10.460134 38 H 9.978303 10.545613 11.931031 12.767676 12.311520 39 H 8.081005 8.106308 9.389808 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954920 4.911326 0.000000 35 H 2.820579 7.100367 4.726618 3.485011 0.000000 36 H 7.826834 8.702817 8.494179 5.181379 5.218364 37 H 9.080454 8.285087 9.183335 5.565404 6.814439 38 H 10.967212 8.999711 10.797560 6.948129 8.936903 39 H 9.378633 7.280399 9.398019 4.963888 8.061436 40 H 7.076276 6.399103 7.495940 2.707387 5.603933 41 H 3.371094 5.068165 4.058599 3.174318 4.530464 42 H 3.392060 7.764005 4.608199 6.933762 6.070016 43 H 2.137565 7.881414 3.954688 6.553470 4.571053 44 H 2.792005 5.162236 2.694243 3.639105 2.571642 45 H 4.094198 4.606680 3.797305 2.549807 3.052571 46 H 4.261733 7.299519 6.146611 2.623854 3.063630 47 H 4.435729 8.523280 6.748380 3.873243 2.518946 48 H 3.082651 7.767275 5.619040 3.724044 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303314 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737207 9.999341 7.254185 5.385845 42 H 11.086351 12.184550 13.838423 11.504247 9.449571 43 H 9.710696 11.110895 13.067711 11.483664 9.191341 44 H 5.971064 7.013162 8.966898 8.252876 6.073596 45 H 4.767246 5.424346 7.242421 6.626237 4.571477 46 H 5.816238 6.863621 8.427882 6.311726 3.970329 47 H 5.433845 7.013337 8.901912 7.516218 5.117619 48 H 6.732685 8.112856 9.909471 8.021018 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948249 4.503277 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524543 6.458496 6.095853 4.759805 4.397126 47 H 4.917698 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191769 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371858836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827949147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2258 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2790 2671. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003220 -0.000002075 2 9 -0.000000465 -0.000001520 -0.000000893 3 9 0.000002323 0.000003048 0.000001452 4 8 0.000000664 0.000000847 0.000000410 5 7 -0.000002007 0.000000758 0.000001071 6 7 -0.000002429 0.000001530 0.000001435 7 7 -0.000002875 0.000002450 0.000002132 8 7 0.000000405 -0.000000985 -0.000000724 9 7 -0.000000034 0.000001695 0.000001116 10 6 -0.000002886 0.000002228 0.000002448 11 6 -0.000002580 0.000001160 0.000001455 12 6 -0.000001422 -0.000000313 0.000000141 13 6 0.000000181 -0.000000078 -0.000000099 14 6 0.000000826 -0.000001285 -0.000001070 15 6 0.000002454 -0.000001091 -0.000001316 16 6 0.000000430 -0.000001749 -0.000001187 17 6 -0.000000405 -0.000002818 -0.000001753 18 6 -0.000000018 -0.000001571 -0.000001107 19 6 0.000000008 0.000001113 0.000000792 20 6 -0.000000060 -0.000000880 -0.000000597 21 6 -0.000000836 -0.000001386 -0.000000694 22 6 -0.000000848 -0.000000710 -0.000000263 23 6 -0.000000041 0.000000457 0.000000296 24 6 0.000000745 0.000000956 0.000000424 25 6 0.000000747 0.000000286 -0.000000001 26 6 0.000000595 0.000000329 0.000000079 27 6 0.000001290 0.000001507 0.000000691 28 6 0.000001639 0.000001914 0.000000870 29 6 0.000001282 0.000001195 0.000000476 30 6 0.000000567 0.000000029 -0.000000121 31 6 0.000000248 -0.000000381 -0.000000304 32 1 -0.000003107 0.000003171 0.000002859 33 1 -0.000002316 0.000000880 0.000001135 34 1 0.000000577 0.000000500 0.000000169 35 1 0.000000403 -0.000001993 -0.000001423 36 1 -0.000000813 -0.000003487 -0.000002109 37 1 -0.000001486 -0.000002276 -0.000001137 38 1 -0.000001451 -0.000001104 -0.000000369 39 1 0.000001367 0.000001864 0.000000891 40 1 0.000001353 0.000000666 0.000000112 41 1 0.000001582 0.000002098 0.000000998 42 1 0.000001562 0.000001547 0.000000641 43 1 0.000000271 -0.000000575 -0.000000447 44 1 -0.000001902 -0.000001033 -0.000000219 45 1 -0.000001802 -0.000000704 -0.000000060 46 1 0.000002870 -0.000000337 -0.000000929 47 1 0.000002896 -0.000001907 -0.000001967 48 1 0.000002786 -0.000000825 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003487 RMS 0.000001452 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 0.000000031 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= -1.73D-11 DEPred=-2.13D-11 R= 8.10D-01 Trust test= 8.10D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.05742052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 -0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 -0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.443155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.980036 6.701043 2 9 0 -2.023376 10.794029 2.825017 3 9 0 2.453625 9.489742 0.045720 4 8 0 1.048727 8.394755 4.496552 5 7 0 1.085632 11.151008 5.101073 6 7 0 2.099158 10.864259 5.943967 7 7 0 2.720118 12.465419 4.470022 8 7 0 -0.528353 7.361666 6.474602 9 7 0 3.815262 4.274205 11.918044 10 6 0 3.051929 11.679428 5.526762 11 6 0 1.474367 12.097744 4.227885 12 6 0 -0.145477 10.401980 5.141273 13 6 0 -0.085828 9.166867 4.199560 14 6 0 -1.387693 8.318532 4.368461 15 6 0 -1.373741 7.096060 3.443592 16 6 0 -1.518342 7.871266 5.796140 17 6 0 -2.201463 7.295585 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017584 4.745701 11.214967 20 6 0 0.113073 6.454866 8.663755 21 6 0 -0.089196 6.422513 10.051705 22 6 0 0.858088 5.860006 10.892430 23 6 0 2.036350 5.324096 10.351617 24 6 0 2.254318 5.359019 8.967170 25 6 0 1.297620 5.920772 8.135310 26 6 0 0.057072 9.646512 2.764078 27 6 0 1.197636 9.329742 2.026556 28 6 0 1.341931 9.809626 0.732617 29 6 0 0.382597 10.608160 0.125778 30 6 0 -0.760673 10.930798 0.851130 31 6 0 -0.902510 10.449403 2.143534 32 1 0 4.019782 11.711736 6.008384 33 1 0 0.825644 12.483182 3.454272 34 1 0 0.860966 7.951815 5.348073 35 1 0 -2.244082 8.951527 4.121468 36 1 0 -2.739457 7.102568 8.976081 37 1 0 -0.985701 6.857035 10.482777 38 1 0 0.698357 5.840170 11.965563 39 1 0 3.167662 4.944102 8.553200 40 1 0 1.457889 5.943498 7.062758 41 1 0 1.969168 8.714694 2.472974 42 1 0 0.530388 10.966638 -0.887199 43 1 0 -1.543318 11.551547 0.427776 44 1 0 -0.972222 11.058495 4.867397 45 1 0 -0.283424 10.075678 6.173361 46 1 0 -0.493031 6.482798 3.647100 47 1 0 -2.268693 6.487758 3.597701 48 1 0 -1.344310 7.409098 2.396675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887536 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625048 4.241269 4.794021 0.000000 5 N 5.410560 3.869599 5.494343 2.822010 0.000000 6 N 5.903548 5.169920 6.066651 3.049076 1.349048 7 N 7.600617 5.291533 5.338550 4.400518 2.190307 8 N 2.553942 5.228354 7.399420 2.732606 4.341733 9 N 9.345732 12.620655 13.038710 8.928113 10.060437 10 C 7.186174 5.817394 5.932496 3.982867 2.080086 11 C 6.561679 3.987720 5.025049 3.737041 1.345318 12 C 4.052629 3.007532 5.792423 2.422961 1.441628 13 C 4.016803 2.879430 4.879289 1.404128 2.474240 14 C 2.853412 2.985699 5.900301 2.440975 3.831055 15 C 3.744853 3.805212 5.650130 2.943414 5.023780 16 C 1.736077 4.198235 7.173793 2.924519 4.245057 17 C 1.715362 6.297668 9.523104 4.945675 5.866508 18 C 2.542094 6.307700 8.759632 4.032416 5.282369 19 C 8.185283 11.505860 12.148088 7.894878 9.063117 20 C 3.980493 7.581795 9.431818 4.690864 5.974306 21 C 4.701271 8.664654 10.770031 6.003693 6.946052 22 C 6.075833 9.885877 11.548672 6.882482 7.847694 23 C 6.760518 10.151416 11.123769 6.684769 7.900948 24 C 6.290487 9.250083 9.833355 5.536747 7.061138 25 C 4.973159 7.935796 8.917138 4.407165 6.050364 26 C 5.253351 2.376715 3.627328 2.356213 2.963612 27 C 6.423284 3.627202 2.350919 2.645232 3.575222 28 C 7.601750 4.083195 1.345368 4.031754 4.576943 29 C 7.845740 3.620655 2.355084 4.944346 5.053960 30 C 6.922780 2.347202 3.613452 4.795263 4.638896 31 C 5.590268 1.356292 4.072519 3.683150 3.632079 32 H 7.976569 6.891717 6.553126 4.702677 3.121997 33 H 6.739756 3.371366 4.819671 4.225085 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216569 35 H 2.857147 2.263694 6.242583 3.360547 4.109056 36 H 2.451842 7.209386 10.602737 6.007185 6.785047 37 H 4.427605 8.672830 11.300100 6.506795 7.189671 38 H 6.778052 10.747006 12.589003 7.901569 8.687704 39 H 7.115990 9.694359 9.672120 5.731778 7.401197 40 H 4.910690 7.321564 7.925033 3.572322 5.577180 41 H 6.562663 4.515304 2.593638 2.245983 3.690958 42 H 8.884603 4.509108 2.598153 5.988992 6.016784 43 H 7.363401 2.559503 4.513597 5.765325 5.376943 44 H 4.115165 2.312181 6.119312 3.364116 2.073144 45 H 3.468124 3.841207 6.736671 2.722466 2.044615 46 H 4.222893 4.648063 5.540255 2.598878 5.137938 47 H 3.519447 4.381916 6.627877 3.930628 5.937805 48 H 4.645581 3.478846 4.927512 3.332811 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410618 6.373320 0.000000 9 N 9.058886 11.125123 7.617774 0.000000 10 C 1.321489 1.358154 5.688575 9.811651 0.000000 11 C 2.203812 1.321254 5.611511 11.217223 2.085850 12 C 2.428252 3.594440 3.341836 9.957997 3.464662 13 C 3.270819 4.339001 2.937753 9.936380 4.233195 14 C 4.595767 5.837902 2.467769 10.021154 5.687488 15 C 5.701949 6.829587 3.157887 10.329810 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955000 17 C 5.975132 7.989157 2.304894 7.760507 7.295623 18 C 5.184261 7.302427 1.376093 6.856754 6.486257 19 C 8.127958 10.255575 6.472094 1.163149 8.968468 20 C 5.548381 7.778871 2.454813 5.389979 6.765622 21 C 6.433623 8.692764 3.724317 4.831485 7.614258 22 C 7.146334 9.399254 4.867690 3.508779 8.213951 23 C 7.079882 9.276810 5.075494 2.592391 8.043685 24 C 6.282635 8.422722 4.238720 3.510132 7.240177 25 C 5.466489 7.634805 2.858025 4.833092 6.560810 26 C 3.970481 4.236543 4.396730 11.259697 4.553497 27 C 4.302742 4.256870 5.161150 11.412798 4.605525 28 C 5.370644 4.787571 6.516200 12.722895 5.422553 29 C 6.071532 5.271231 7.188680 13.818818 6.119116 30 C 5.841238 5.250462 6.664542 13.701314 6.079302 31 C 4.860598 4.753977 5.332191 12.487253 5.347596 32 H 2.100277 2.150284 6.310785 9.501726 1.081547 33 H 3.231305 2.149673 6.098002 12.163904 3.146042 34 H 3.220332 4.959843 1.883494 8.088091 4.327510 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837852 8.880974 3.348658 7.721342 8.147735 37 H 6.795218 9.018885 4.065623 5.637397 8.007497 38 H 7.966387 10.206105 5.828415 3.488495 9.005242 39 H 6.557290 8.569881 4.881159 3.491465 7.384940 40 H 5.086925 7.130986 2.510435 5.649563 6.148262 41 H 4.084767 4.315097 4.907272 10.598838 4.391769 42 H 7.009733 5.978384 8.265160 14.817331 6.928573 43 H 6.645928 5.945738 7.426262 14.618494 6.865297 44 H 3.260384 3.971236 4.055450 10.893036 4.124816 45 H 2.520154 4.199225 2.741642 9.135519 3.756951 46 H 5.585002 6.840562 2.961152 9.583725 6.565427 47 H 6.613383 7.834641 3.474054 10.542411 7.680086 48 H 6.031492 6.810633 4.159029 11.274094 6.881866 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320399 1.554311 0.000000 14 C 4.742741 2.545799 1.563027 0.000000 15 C 5.808930 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952646 2.505942 1.501793 2.481197 17 C 7.158659 4.731515 4.782192 3.914760 4.692837 18 C 6.609501 4.329699 4.227930 3.662466 4.346791 19 C 10.259307 8.881903 8.854028 8.890795 9.230504 20 C 7.305624 5.296644 5.227193 4.916818 5.465515 21 C 8.280691 6.320733 6.463674 6.130272 6.765418 22 C 9.149062 7.396788 7.524680 7.324620 7.873632 23 C 9.148673 7.595588 7.557667 7.515908 7.905023 24 C 8.275238 6.769635 6.534990 6.570471 6.833011 25 C 7.311237 5.579248 5.285943 5.210500 5.525368 26 C 3.187474 2.502562 1.520227 2.534744 3.002294 27 C 3.547430 3.557402 2.528983 3.631941 3.689079 28 C 4.179704 4.690365 3.804121 4.784724 4.699755 29 C 4.498678 5.047432 4.346545 5.135824 5.140764 30 C 4.214219 4.366171 3.844328 4.425914 4.669253 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157930 6.591204 7.548027 33 H 1.080685 2.849640 3.519116 4.804051 5.818805 34 H 4.338180 2.656878 1.921419 2.480038 3.058313 35 H 4.872050 2.747355 2.170375 1.093202 2.158649 36 H 8.077961 5.685121 5.841081 4.953382 5.698567 37 H 8.522948 6.465622 6.754547 6.299399 7.053924 38 H 9.981537 8.251854 8.484849 8.258925 8.859732 39 H 8.529372 7.239238 6.882668 7.046281 7.166823 40 H 6.775803 5.112821 4.579418 4.582287 4.737604 41 H 3.843119 3.799800 2.721869 3.875350 3.838895 42 H 5.323023 6.092463 5.430839 6.189787 6.112514 43 H 4.883194 5.049012 4.694394 5.099569 5.382868 44 H 2.734010 1.090655 2.193161 2.815840 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977925 4.208721 2.770425 2.165803 1.092317 47 H 6.773445 4.712938 3.507813 2.173008 1.093032 48 H 5.769027 4.234072 2.814947 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226832 0.000000 21 C 4.717115 3.032593 2.500855 3.717117 1.402984 22 C 5.971998 4.410516 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531706 4.942659 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217653 5.717386 10.207845 6.707901 27 C 4.869646 7.216408 6.519829 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976597 8.525819 12.817242 9.498397 30 C 5.864122 8.199846 7.934001 12.646730 9.046244 31 C 4.513044 6.827971 6.574228 11.410094 7.713691 32 H 6.742780 7.899964 7.000932 8.754345 7.067394 33 H 5.678766 7.567949 7.152584 11.175938 7.999191 34 H 2.422469 4.141951 3.118420 7.025000 3.714021 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824618 2.747237 2.727792 4.584771 2.162842 38 H 6.863008 5.078581 4.648774 2.672091 3.409155 39 H 6.174811 5.882317 4.631281 2.673367 3.409566 40 H 3.765442 4.026237 2.680696 4.594367 2.152491 41 H 4.890555 7.113833 6.241522 9.657874 6.846728 42 H 7.644975 10.048181 9.605933 13.832882 10.571233 43 H 6.508796 8.762134 8.637902 13.545658 9.826045 44 H 3.364408 5.084677 4.956138 9.801100 6.064949 45 H 2.554751 3.868036 3.482117 8.045067 4.412432 46 H 2.756353 4.800021 4.171415 8.521416 5.053214 47 H 2.703748 4.533897 4.422267 9.434099 5.598106 48 H 3.435149 5.727509 5.398277 10.192255 6.504677 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418175 2.792596 2.411174 1.386661 0.000000 26 C 7.970262 9.002742 8.953858 7.854224 6.653588 27 C 8.631971 9.526703 9.276598 8.065689 6.996281 28 C 10.018287 10.911252 10.636135 9.404692 8.362118 29 C 10.782683 11.776751 11.628586 10.451174 9.325314 30 C 10.267721 11.364904 11.380585 10.295873 9.077236 31 C 8.911593 10.035211 10.113273 9.079624 7.826267 32 H 7.823556 8.251846 7.974937 7.226915 6.743089 33 H 9.005262 9.959603 10.014573 9.120682 8.074658 34 H 5.036440 5.925839 5.772512 4.664964 3.476276 35 H 6.797584 8.063925 8.384218 7.524795 6.151427 36 H 2.939952 4.261300 5.278579 5.289407 4.289700 37 H 1.085520 2.135753 3.391150 3.877994 3.405986 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180961 8.959408 8.577511 7.315494 6.349727 42 H 11.861390 12.843081 12.665591 11.468475 10.366054 43 H 11.001885 12.151929 12.250624 11.211186 9.959048 44 H 7.010643 8.165498 8.485960 7.726754 6.498280 45 H 5.331500 6.429973 6.739192 6.040892 4.859237 46 H 6.417607 7.396499 7.258850 6.092122 4.864806 47 H 6.812388 7.961401 8.093385 7.110757 5.799134 48 H 7.819728 8.912244 8.891411 7.766875 6.490519 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522114 5.430778 6.214711 7.003717 7.075301 33 H 3.018901 3.481513 3.849917 3.845891 3.420913 34 H 3.193003 3.611717 4.998522 5.878551 5.632633 35 H 2.760584 4.046866 5.008008 5.060575 4.100382 36 H 7.271947 8.291978 9.588566 10.018197 9.197052 37 H 8.273263 9.076834 10.449942 11.100028 10.460154 38 H 9.978317 10.545627 11.931046 12.767691 12.311535 39 H 8.080988 8.106288 9.389789 10.528987 10.516379 40 H 5.844078 6.074348 7.418293 8.428345 8.269190 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023862 45 H 3.453018 4.466089 5.684564 6.107404 5.411575 46 H 3.330380 3.686409 4.788433 5.494092 5.260588 47 H 4.010216 4.749821 5.681560 6.005106 5.436762 48 H 2.665498 3.207390 3.968314 4.286395 3.889951 31 32 33 34 35 31 C 0.000000 32 H 6.384318 0.000000 33 H 2.973350 4.161866 0.000000 34 H 4.429092 4.954910 4.911314 0.000000 35 H 2.820580 7.100366 4.726622 3.485011 0.000000 36 H 7.826837 8.702814 8.494193 5.181381 5.218363 37 H 9.080474 8.285118 9.183375 5.565421 6.814446 38 H 10.967227 8.999730 10.797586 6.948141 8.936907 39 H 9.378617 7.280321 9.397970 4.963872 8.061431 40 H 7.076257 6.399029 7.495889 2.707360 5.603928 41 H 3.371094 5.068176 4.058582 3.174317 4.530463 42 H 3.392060 7.764026 4.608194 6.933762 6.070017 43 H 2.137565 7.881429 3.954694 6.553470 4.571054 44 H 2.792004 5.162236 2.694248 3.639105 2.571644 45 H 4.094197 4.606678 3.797308 2.549808 3.052567 46 H 4.261730 7.299517 6.146600 2.623858 3.063630 47 H 4.435728 8.523277 6.748377 3.873245 2.518947 48 H 3.082649 7.767279 5.619034 3.724048 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325098 0.000000 38 H 4.727495 2.463477 0.000000 39 H 6.303321 4.963165 4.306347 0.000000 40 H 4.756254 4.301420 4.962364 2.478615 0.000000 41 H 8.189048 8.737225 9.999355 7.254164 5.385819 42 H 11.086353 12.184569 13.838438 11.504229 9.449550 43 H 9.710700 11.110915 13.067726 11.483648 9.191324 44 H 5.971078 7.013198 8.966923 8.252853 6.073569 45 H 4.767255 5.424382 7.242446 6.626213 4.571445 46 H 5.816235 6.863619 8.427882 6.311741 3.970346 47 H 5.433837 7.013323 8.901902 7.516235 5.117640 48 H 6.732680 8.112855 9.909472 8.021028 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503275 0.000000 45 H 4.540849 7.162933 6.064427 1.773673 0.000000 46 H 3.524536 6.458489 6.095849 4.759807 4.397127 47 H 4.917694 6.928892 6.018019 4.917784 4.842364 48 H 3.562238 5.191764 4.590867 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371912789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828003181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1452 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2238 197. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000003243 -0.000002090 2 9 -0.000000458 -0.000001530 -0.000000894 3 9 0.000002304 0.000003064 0.000001456 4 8 0.000000666 0.000000859 0.000000312 5 7 -0.000002191 0.000000686 0.000000929 6 7 -0.000002263 0.000001349 0.000001603 7 7 -0.000002931 0.000002174 0.000002309 8 7 0.000000464 -0.000001002 -0.000000764 9 7 -0.000000055 0.000001724 0.000001095 10 6 -0.000002871 0.000002608 0.000002176 11 6 -0.000002264 0.000001474 0.000001529 12 6 -0.000001589 -0.000000481 0.000000117 13 6 0.000000284 -0.000000105 -0.000000111 14 6 0.000000802 -0.000001383 -0.000001001 15 6 0.000002482 -0.000001033 -0.000001278 16 6 0.000000321 -0.000001636 -0.000001265 17 6 -0.000000551 -0.000002795 -0.000001739 18 6 -0.000000039 -0.000001556 -0.000001065 19 6 -0.000000022 0.000001102 0.000000762 20 6 -0.000000018 -0.000000926 -0.000000481 21 6 -0.000000847 -0.000001334 -0.000000708 22 6 -0.000000737 -0.000000744 -0.000000309 23 6 -0.000000086 0.000000483 0.000000323 24 6 0.000000741 0.000000937 0.000000473 25 6 0.000000766 0.000000226 -0.000000006 26 6 0.000000539 0.000000381 0.000000107 27 6 0.000001364 0.000001519 0.000000616 28 6 0.000001643 0.000001902 0.000000900 29 6 0.000001283 0.000001214 0.000000481 30 6 0.000000612 0.000000018 -0.000000158 31 6 0.000000207 -0.000000366 -0.000000288 32 1 -0.000003204 0.000003138 0.000002827 33 1 -0.000002369 0.000000845 0.000001138 34 1 0.000000540 0.000000471 0.000000262 35 1 0.000000393 -0.000001987 -0.000001427 36 1 -0.000000771 -0.000003507 -0.000002105 37 1 -0.000001469 -0.000002221 -0.000001143 38 1 -0.000001437 -0.000001060 -0.000000362 39 1 0.000001345 0.000001818 0.000000885 40 1 0.000001328 0.000000639 0.000000074 41 1 0.000001580 0.000002098 0.000001002 42 1 0.000001557 0.000001545 0.000000653 43 1 0.000000268 -0.000000579 -0.000000452 44 1 -0.000001908 -0.000001010 -0.000000257 45 1 -0.000001792 -0.000000684 0.000000031 46 1 0.000002863 -0.000000343 -0.000000933 47 1 0.000002893 -0.000001916 -0.000001979 48 1 0.000002790 -0.000000831 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001451 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 0.000000042 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= 4.27D-11 DEPred=-7.44D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.01834847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 -0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 -0.00000 -0.00000 2.54933 R8 2.54228 0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 -0.00000 0.00000 -0.00000 -0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65125 R34 2.65078 0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 -0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 -0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 -0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 -0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 -0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89278 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 0.00000 0.00000 0.00000 0.00000 2.15423 A41 2.14720 0.00000 0.00000 -0.00000 -0.00000 2.14720 A42 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A43 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24749 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08360 -0.00000 0.00000 -0.00000 -0.00000 2.08360 A47 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A48 2.11589 -0.00000 0.00000 -0.00000 -0.00000 2.11589 A49 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A50 2.07791 0.00000 0.00000 0.00000 0.00000 2.07791 A51 2.10710 -0.00000 0.00000 -0.00000 -0.00000 2.10710 A52 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A53 2.07840 0.00000 0.00000 0.00000 0.00000 2.07840 A54 2.08897 0.00000 0.00000 -0.00000 -0.00000 2.08897 A55 2.10220 -0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A57 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A58 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 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-0.01088 D11 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D12 -3.05233 -0.00000 0.00000 -0.00000 -0.00000 -3.05233 D13 0.09635 -0.00000 0.00000 -0.00001 -0.00001 0.09634 D14 -1.56358 0.00000 0.00000 0.00001 0.00001 -1.56357 D15 2.57987 0.00000 0.00000 0.00001 0.00001 2.57988 D16 0.53033 0.00000 0.00000 0.00001 0.00001 0.53034 D17 1.46812 0.00000 0.00000 0.00001 0.00001 1.46813 D18 -0.67162 0.00000 0.00000 0.00002 0.00002 -0.67160 D19 -2.72116 0.00000 0.00000 0.00002 0.00002 -2.72114 D20 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D21 3.12921 0.00000 0.00000 0.00000 0.00000 3.12921 D22 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D23 -3.13527 -0.00000 0.00000 -0.00000 -0.00000 -3.13527 D24 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D25 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D26 -0.00854 -0.00000 0.00000 -0.00000 -0.00000 -0.00854 D27 3.13394 -0.00000 0.00000 -0.00000 -0.00000 3.13394 D28 0.01481 0.00000 0.00000 0.00000 0.00000 0.01481 D29 -3.13832 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0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 -0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.500619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.980040 6.701043 2 9 0 -2.023377 10.794020 2.825016 3 9 0 2.453638 9.489760 0.045729 4 8 0 1.048730 8.394752 4.496553 5 7 0 1.085624 11.151011 5.101072 6 7 0 2.099159 10.864262 5.943956 7 7 0 2.720093 12.465444 4.470023 8 7 0 -0.528352 7.361657 6.474599 9 7 0 3.815256 4.274193 11.918043 10 6 0 3.051918 11.679445 5.526753 11 6 0 1.474343 12.097760 4.227892 12 6 0 -0.145480 10.401973 5.141275 13 6 0 -0.085826 9.166863 4.199561 14 6 0 -1.387690 8.318524 4.368458 15 6 0 -1.373731 7.096052 3.443589 16 6 0 -1.518340 7.871260 5.796137 17 6 0 -2.201460 7.295591 8.058545 18 6 0 -0.887474 7.036880 7.762692 19 6 0 3.017579 4.745690 11.214966 20 6 0 0.113074 6.454863 8.663755 21 6 0 -0.089176 6.422553 10.051708 22 6 0 0.858106 5.860043 10.892433 23 6 0 2.036346 5.324088 10.351616 24 6 0 2.254294 5.358969 8.967164 25 6 0 1.297599 5.920726 8.135305 26 6 0 0.057076 9.646511 2.764080 27 6 0 1.197644 9.329749 2.026561 28 6 0 1.341941 9.809637 0.732623 29 6 0 0.382605 10.608168 0.125783 30 6 0 -0.760669 10.930799 0.851132 31 6 0 -0.902508 10.449400 2.143535 32 1 0 4.019775 11.711757 6.008367 33 1 0 0.825611 12.483199 3.454288 34 1 0 0.860968 7.951810 5.348073 35 1 0 -2.244080 8.951516 4.121462 36 1 0 -2.739451 7.102576 8.976084 37 1 0 -0.985663 6.857111 10.482781 38 1 0 0.698392 5.840239 11.965569 39 1 0 3.167621 4.944018 8.553192 40 1 0 1.457851 5.943422 7.062749 41 1 0 1.969177 8.714703 2.472979 42 1 0 0.530398 10.966650 -0.887192 43 1 0 -1.543315 11.551546 0.427778 44 1 0 -0.972229 11.058484 4.867400 45 1 0 -0.283423 10.075671 6.173363 46 1 0 -0.493021 6.482790 3.647103 47 1 0 -2.268683 6.487749 3.597695 48 1 0 -1.344294 7.409089 2.396673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887528 0.000000 3 F 8.733285 5.428553 0.000000 4 O 4.625046 4.241269 4.794021 0.000000 5 N 5.410551 3.869595 5.494334 2.822015 0.000000 6 N 5.903546 5.169915 6.066629 3.049075 1.349048 7 N 7.600607 5.291522 5.338545 4.400533 2.190307 8 N 2.553942 5.228352 7.399423 2.732607 4.341739 9 N 9.345730 12.620655 13.038711 8.928112 10.060447 10 C 7.186170 5.817386 5.932476 3.982874 2.080086 11 C 6.561665 3.987711 5.025053 3.737057 1.345318 12 C 4.052617 3.007533 5.792421 2.422962 1.441628 13 C 4.016799 2.879430 4.879289 1.404128 2.474240 14 C 2.853413 2.985698 5.900304 2.440975 3.831056 15 C 3.744860 3.805213 5.650137 2.943411 5.023781 16 C 1.736077 4.198232 7.173796 2.924519 4.245057 17 C 1.715362 6.297662 9.523105 4.945672 5.866500 18 C 2.542094 6.307695 8.759633 4.032414 5.282368 19 C 8.185281 11.505859 12.148089 7.894877 9.063127 20 C 3.980492 7.581792 9.431819 4.690863 5.974309 21 C 4.701271 8.664637 10.770017 6.003678 6.946025 22 C 6.075833 9.885864 11.548661 6.882469 7.847673 23 C 6.760517 10.151414 11.123770 6.684768 7.900956 24 C 6.290484 9.250094 9.833371 5.536762 7.061176 25 C 4.973157 7.935808 8.917156 4.407182 6.050403 26 C 5.253348 2.376715 3.627328 2.356213 2.963607 27 C 6.423284 3.627202 2.350919 2.645232 3.575216 28 C 7.601750 4.083195 1.345368 4.031754 4.576935 29 C 7.845738 3.620655 2.355084 4.944346 5.053950 30 C 6.922776 2.347202 3.613452 4.795263 4.638888 31 C 5.590263 1.356291 4.072519 3.683151 3.632073 32 H 7.976569 6.891709 6.553099 4.702682 3.121996 33 H 6.739736 3.371356 4.819691 4.225104 2.134065 34 H 4.087419 4.771102 5.746019 0.978028 3.216577 35 H 2.857146 2.263692 6.242584 3.360547 4.109056 36 H 2.451844 7.209380 10.602738 6.007182 6.785038 37 H 4.427606 8.672801 11.300075 6.506768 7.189617 38 H 6.778054 10.746985 12.588982 7.901549 8.687667 39 H 7.115987 9.694379 9.672149 5.731805 7.401257 40 H 4.910685 7.321587 7.925066 3.572361 5.577249 41 H 6.562664 4.515304 2.593638 2.245984 3.690953 42 H 8.884601 4.509107 2.598153 5.988993 6.016774 43 H 7.363396 2.559503 4.513596 5.765325 5.376935 44 H 4.115147 2.312182 6.119312 3.364116 2.073144 45 H 3.468114 3.841210 6.736668 2.722464 2.044616 46 H 4.222898 4.648066 5.540267 2.598877 5.137941 47 H 3.519459 4.381915 6.627884 3.930627 5.937805 48 H 4.645588 3.478849 4.927517 3.332805 5.217304 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410628 6.373332 0.000000 9 N 9.058902 11.125151 7.617772 0.000000 10 C 1.321489 1.358154 5.688588 9.811678 0.000000 11 C 2.203812 1.321254 5.611519 11.217241 2.085850 12 C 2.428253 3.594440 3.341836 9.957997 3.464662 13 C 3.270816 4.339006 2.937753 9.936379 4.233196 14 C 4.595768 5.837905 2.467769 10.021152 5.687491 15 C 5.701947 6.829592 3.157884 10.329803 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975133 7.989152 2.304894 7.760505 7.295624 18 C 5.184267 7.302432 1.376093 6.856753 6.486266 19 C 8.127974 10.255601 6.472093 1.163149 8.968495 20 C 5.548391 7.778883 2.454813 5.389978 6.765637 21 C 6.433601 8.692741 3.724312 4.831485 7.614237 22 C 7.146317 9.399238 4.867687 3.508779 8.213938 23 C 7.079897 9.276832 5.075493 2.592391 8.043709 24 C 6.282683 8.422781 4.238722 3.510132 7.240238 25 C 5.466539 7.634862 2.858028 4.833092 6.560870 26 C 3.970470 4.236541 4.396730 11.259696 4.553489 27 C 4.302725 4.256870 5.161152 11.412798 4.605513 28 C 5.370624 4.787564 6.516202 12.722895 5.422535 29 C 6.071513 5.271218 7.188681 13.818818 6.119096 30 C 5.841223 5.250448 6.664542 13.701314 6.079285 31 C 4.860587 4.753968 5.332191 12.487253 5.347584 32 H 2.100277 2.150284 6.310801 9.501761 1.081547 33 H 3.231305 2.149673 6.098007 12.163918 3.146041 34 H 3.220337 4.959860 1.883494 8.088090 4.327522 35 H 5.083680 6.091977 3.317925 10.926096 6.120786 36 H 6.837852 8.880966 3.348658 7.721338 8.147734 37 H 6.795169 9.018830 4.065615 5.637398 8.007446 38 H 7.966353 10.206068 5.828410 3.488495 9.005208 39 H 6.557363 8.569971 4.881163 3.491464 7.385032 40 H 5.087007 7.131077 2.510442 5.649563 6.148357 41 H 4.084750 4.315103 4.907275 10.598838 4.391760 42 H 7.009713 5.978369 8.265161 14.817332 6.928551 43 H 6.645916 5.945721 7.426261 14.618493 6.865280 44 H 3.260386 3.971232 4.055446 10.893034 4.124815 45 H 2.520158 4.199225 2.741642 9.135516 3.756953 46 H 5.585000 6.840574 2.961147 9.583716 6.565432 47 H 6.613384 7.834646 3.474053 10.542407 7.680089 48 H 6.031485 6.810635 4.159025 11.274086 6.881862 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320405 1.554311 0.000000 14 C 4.742743 2.545799 1.563027 0.000000 15 C 5.808936 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952643 2.505941 1.501793 2.481198 17 C 7.158649 4.731504 4.782188 3.914761 4.692842 18 C 6.609501 4.329692 4.227927 3.662465 4.346791 19 C 10.259323 8.881903 8.854027 8.890793 9.230498 20 C 7.305629 5.296640 5.227191 4.916817 5.465513 21 C 8.280664 6.320705 6.463658 6.130267 6.765420 22 C 9.149043 7.396766 7.524667 7.324615 7.873633 23 C 9.148687 7.595587 7.557666 7.515906 7.905018 24 C 8.275284 6.769656 6.535003 6.570473 6.833001 25 C 7.311283 5.579271 5.285958 5.210503 5.525358 26 C 3.187477 2.502561 1.520227 2.534745 3.002297 27 C 3.547437 3.557400 2.528983 3.631943 3.689084 28 C 4.179706 4.690362 3.804121 4.784726 4.699762 29 C 4.498674 5.047430 4.346545 5.135826 5.140770 30 C 4.214211 4.366170 3.844328 4.425915 4.669258 31 C 3.565257 3.092214 2.557169 3.118704 3.627277 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519125 4.804053 5.818812 34 H 4.338195 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077949 5.685109 5.841077 4.953383 5.698573 37 H 8.522891 6.465574 6.754519 6.299389 7.053929 38 H 9.981499 8.251820 8.484828 8.258918 8.859734 39 H 8.529445 7.239275 6.882691 7.046286 7.166810 40 H 6.775881 5.112868 4.579449 4.582294 4.737587 41 H 3.843131 3.799797 2.721869 3.875352 3.838900 42 H 5.323018 6.092461 5.430839 6.189789 6.112520 43 H 4.883183 5.049011 4.694394 5.099570 5.382872 44 H 2.734005 1.090655 2.193161 2.815836 4.229576 45 H 3.311109 1.091196 2.181943 2.750391 4.185519 46 H 5.977936 4.208721 2.770426 2.165803 1.092317 47 H 6.773449 4.712938 3.507814 2.173008 1.093032 48 H 5.769031 4.234071 2.814945 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227446 1.371502 0.000000 19 C 7.727059 6.610851 5.693609 0.000000 20 C 3.590393 2.535777 1.466886 4.226831 0.000000 21 C 4.717112 3.032596 2.500854 3.717117 1.402984 22 C 5.971995 4.410518 3.771907 2.451352 2.424024 23 C 6.314766 5.206150 4.264377 1.429242 2.797589 24 C 5.531708 4.942655 3.759900 2.451800 2.424431 25 C 4.147987 3.760260 2.481771 3.717977 1.402733 26 C 3.850562 6.217650 5.717384 10.207845 6.707900 27 C 4.869648 7.216407 6.519829 10.428448 7.313932 28 C 6.130065 8.517350 7.879108 11.761413 8.698705 29 C 6.577019 8.976595 8.525818 12.817242 9.498397 30 C 5.864121 8.199842 7.933999 12.646730 9.046242 31 C 4.513043 6.827966 6.574225 11.410094 7.713689 32 H 6.742787 7.899969 7.000945 8.754379 7.067414 33 H 5.678763 7.567934 7.152580 11.175951 7.999193 34 H 2.422469 4.141949 3.118418 7.024999 3.714020 35 H 2.120893 4.271361 4.331831 9.782219 5.694021 36 H 3.491998 1.081003 2.215052 6.611422 2.941765 37 H 4.824612 2.747244 2.727791 4.584772 2.162841 38 H 6.863005 5.078585 4.648774 2.672091 3.409155 39 H 6.174814 5.882313 4.631281 2.673366 3.409566 40 H 3.765445 4.026230 2.680694 4.594368 2.152491 41 H 4.890558 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048180 9.605932 13.832882 10.571233 43 H 6.508795 8.762129 8.637899 13.545658 9.826043 44 H 3.364400 5.084661 4.956127 9.801098 6.064942 45 H 2.554750 3.868025 3.482110 8.045064 4.412427 46 H 2.756352 4.800024 4.171413 8.521407 5.053210 47 H 2.703751 4.533907 4.422271 9.434095 5.598108 48 H 3.435150 5.727513 5.398276 10.192248 6.504674 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970246 9.002729 8.953857 7.854237 6.653603 27 C 8.631957 9.526691 9.276598 8.065704 6.996298 28 C 10.018272 10.911239 10.636135 9.404707 8.362135 29 C 10.782668 11.776738 11.628586 10.451188 9.325329 30 C 10.267706 11.364890 11.380584 10.295886 9.077250 31 C 8.911577 10.035197 10.113272 9.079637 7.826280 32 H 7.823540 8.251837 7.974968 7.226986 6.743156 33 H 9.005233 9.959582 10.014584 9.120724 8.074698 34 H 5.036426 5.925827 5.772511 4.664977 3.476293 35 H 6.797579 8.063921 8.384217 7.524799 6.151431 36 H 2.939959 4.261303 5.278575 5.289399 4.289691 37 H 1.085520 2.135754 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877931 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877258 3.396303 2.145391 1.084699 41 H 8.180948 8.959396 8.577511 7.315510 6.349745 42 H 11.861375 12.843068 12.665591 11.468489 10.366069 43 H 11.001869 12.151915 12.250623 11.211198 9.959061 44 H 7.010613 8.165473 8.485956 7.726771 6.498298 45 H 5.331469 6.429948 6.739188 6.040911 4.859260 46 H 6.417608 7.396498 7.258842 6.092108 4.864792 47 H 6.812400 7.961409 8.093382 7.110743 5.799119 48 H 7.819727 8.912242 8.891405 7.766865 6.490510 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522103 5.430762 6.214687 7.003692 7.075281 33 H 3.018912 3.481532 3.849934 3.845899 3.420913 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271944 8.291977 9.588566 10.018195 9.197049 37 H 8.273235 9.076807 10.449916 11.100000 10.460125 38 H 9.978296 10.545606 11.931025 12.767670 12.311513 39 H 8.081012 8.106316 9.389816 10.529013 10.516403 40 H 5.844108 6.074381 7.418325 8.428375 8.269217 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970800 4.900142 4.951898 4.023863 45 H 3.453018 4.466087 5.684561 6.107403 5.411576 46 H 3.330385 3.686418 4.788443 5.494102 5.260596 47 H 4.010218 4.749826 5.681565 6.005110 5.436764 48 H 2.665499 3.207393 3.968319 4.286401 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973349 4.161866 0.000000 34 H 4.429093 4.954922 4.911330 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826833 8.702817 8.494175 5.181378 5.218364 37 H 9.080445 8.285070 9.183317 5.565397 6.814436 38 H 10.967205 8.999698 10.797546 6.948123 8.936901 39 H 9.378639 7.280426 9.398036 4.963895 8.061438 40 H 7.076284 6.399130 7.495959 2.707399 5.603935 41 H 3.371094 5.068161 4.058605 3.174319 4.530464 42 H 3.392060 7.763998 4.608201 6.933763 6.070017 43 H 2.137565 7.881409 3.954687 6.553471 4.571053 44 H 2.792004 5.162236 2.694240 3.639104 2.571642 45 H 4.094198 4.606681 3.797304 2.549807 3.052572 46 H 4.261735 7.299521 6.146615 2.623853 3.063630 47 H 4.435729 8.523280 6.748381 3.873243 2.518946 48 H 3.082652 7.767273 5.619042 3.724042 2.482659 36 37 38 39 40 36 H 0.000000 37 H 2.325116 0.000000 38 H 4.727503 2.463479 0.000000 39 H 6.303310 4.963165 4.306347 0.000000 40 H 4.756242 4.301419 4.962365 2.478617 0.000000 41 H 8.189048 8.737200 9.999335 7.254194 5.385856 42 H 11.086351 12.184541 13.838416 11.504255 9.449579 43 H 9.710696 11.110886 13.067704 11.483671 9.191349 44 H 5.971060 7.013146 8.966887 8.252886 6.073608 45 H 4.767243 5.424330 7.242409 6.626247 4.571490 46 H 5.816238 6.863623 8.427883 6.311722 3.970323 47 H 5.433848 7.013344 8.901917 7.516213 5.117612 48 H 6.732686 8.112857 9.909472 8.021015 5.636707 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948248 4.503276 0.000000 45 H 4.540846 7.162931 6.064428 1.773673 0.000000 46 H 3.524546 6.458499 6.095855 4.759805 4.397126 47 H 4.917699 6.928897 6.018021 4.917781 4.842366 48 H 3.562238 5.191771 4.590872 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372219705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828309981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3569 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003216 -0.000002047 2 9 -0.000000486 -0.000001510 -0.000000885 3 9 0.000002341 0.000003042 0.000001457 4 8 0.000000705 0.000000813 0.000000464 5 7 -0.000002130 0.000000738 0.000001102 6 7 -0.000002443 0.000001585 0.000001524 7 7 -0.000002887 0.000002432 0.000002330 8 7 0.000000438 -0.000000961 -0.000000798 9 7 0.000000024 0.000001639 0.000001171 10 6 -0.000002749 0.000002257 0.000002255 11 6 -0.000002570 0.000001133 0.000001325 12 6 -0.000001382 -0.000000221 0.000000122 13 6 0.000000046 -0.000000116 -0.000000097 14 6 0.000000841 -0.000001191 -0.000001117 15 6 0.000002406 -0.000001121 -0.000001347 16 6 0.000000414 -0.000001789 -0.000001213 17 6 -0.000000372 -0.000002804 -0.000001767 18 6 -0.000000049 -0.000001619 -0.000000989 19 6 -0.000000147 0.000001241 0.000000656 20 6 -0.000000067 -0.000000859 -0.000000664 21 6 -0.000000831 -0.000001405 -0.000000660 22 6 -0.000000859 -0.000000708 -0.000000253 23 6 0.000000070 0.000000380 0.000000336 24 6 0.000000752 0.000000941 0.000000495 25 6 0.000000740 0.000000316 -0.000000010 26 6 0.000000624 0.000000299 0.000000056 27 6 0.000001241 0.000001498 0.000000747 28 6 0.000001634 0.000001935 0.000000826 29 6 0.000001279 0.000001180 0.000000488 30 6 0.000000538 0.000000031 -0.000000088 31 6 0.000000288 -0.000000398 -0.000000348 32 1 -0.000003123 0.000003150 0.000002882 33 1 -0.000002325 0.000000898 0.000001137 34 1 0.000000615 0.000000511 0.000000109 35 1 0.000000426 -0.000002009 -0.000001415 36 1 -0.000000832 -0.000003466 -0.000002126 37 1 -0.000001470 -0.000002288 -0.000001134 38 1 -0.000001450 -0.000001098 -0.000000382 39 1 0.000001356 0.000001866 0.000000884 40 1 0.000001357 0.000000654 0.000000121 41 1 0.000001595 0.000002092 0.000001008 42 1 0.000001568 0.000001551 0.000000636 43 1 0.000000272 -0.000000574 -0.000000441 44 1 -0.000001887 -0.000001051 -0.000000179 45 1 -0.000001801 -0.000000720 -0.000000077 46 1 0.000002896 -0.000000344 -0.000000922 47 1 0.000002911 -0.000001894 -0.000001961 48 1 0.000002788 -0.000000821 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000034 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= -3.41D-11 DEPred=-1.50D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.45677929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 -0.00000 0.00000 -0.00000 -0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 -0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 -0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 -0.00000 0.00000 -0.00000 -0.00000 2.70088 R33 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 -0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 -0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91802 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.226873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.980039 6.701044 2 9 0 -2.023376 10.794026 2.825016 3 9 0 2.453629 9.489747 0.045723 4 8 0 1.048727 8.394754 4.496552 5 7 0 1.085630 11.151009 5.101073 6 7 0 2.099157 10.864259 5.943966 7 7 0 2.720113 12.465424 4.470023 8 7 0 -0.528353 7.361664 6.474601 9 7 0 3.815261 4.274202 11.918043 10 6 0 3.051926 11.679431 5.526761 11 6 0 1.474362 12.097747 4.227887 12 6 0 -0.145479 10.401979 5.141273 13 6 0 -0.085828 9.166866 4.199560 14 6 0 -1.387693 8.318530 4.368461 15 6 0 -1.373739 7.096058 3.443591 16 6 0 -1.518342 7.871265 5.796139 17 6 0 -2.201462 7.295588 8.058544 18 6 0 -0.887476 7.036881 7.762693 19 6 0 3.017583 4.745698 11.214966 20 6 0 0.113074 6.454865 8.663755 21 6 0 -0.089191 6.422522 10.051706 22 6 0 0.858092 5.860014 10.892431 23 6 0 2.036350 5.324094 10.351616 24 6 0 2.254312 5.359007 8.967168 25 6 0 1.297616 5.920762 8.135309 26 6 0 0.057073 9.646511 2.764078 27 6 0 1.197638 9.329744 2.026558 28 6 0 1.341934 9.809629 0.732618 29 6 0 0.382599 10.608161 0.125779 30 6 0 -0.760672 10.930798 0.851130 31 6 0 -0.902510 10.449401 2.143534 32 1 0 4.019780 11.711740 6.008382 33 1 0 0.825637 12.483186 3.454276 34 1 0 0.860966 7.951814 5.348073 35 1 0 -2.244082 8.951524 4.121466 36 1 0 -2.739455 7.102572 8.976083 37 1 0 -0.985692 6.857052 10.482778 38 1 0 0.698365 5.840185 11.965564 39 1 0 3.167653 4.944083 8.553197 40 1 0 1.457880 5.943482 7.062756 41 1 0 1.969170 8.714697 2.472975 42 1 0 0.530391 10.966641 -0.887197 43 1 0 -1.543317 11.551546 0.427776 44 1 0 -0.972224 11.058493 4.867397 45 1 0 -0.283425 10.075677 6.173361 46 1 0 -0.493029 6.482796 3.647101 47 1 0 -2.268690 6.487756 3.597700 48 1 0 -1.344306 7.409095 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887534 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410557 3.869599 5.494341 2.822011 0.000000 6 N 5.903546 5.169919 6.066647 3.049076 1.349048 7 N 7.600614 5.291532 5.338549 4.400521 2.190307 8 N 2.553942 5.228353 7.399421 2.732606 4.341734 9 N 9.345731 12.620655 13.038709 8.928112 10.060439 10 C 7.186171 5.817393 5.932491 3.982868 2.080086 11 C 6.561675 3.987720 5.025050 3.737045 1.345318 12 C 4.052626 3.007532 5.792422 2.422962 1.441628 13 C 4.016802 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900302 2.440975 3.831055 15 C 3.744855 3.805212 5.650132 2.943413 5.023780 16 C 1.736077 4.198234 7.173794 2.924519 4.245057 17 C 1.715362 6.297667 9.523104 4.945674 5.866505 18 C 2.542094 6.307698 8.759632 4.032416 5.282368 19 C 8.185282 11.505859 12.148088 7.894877 9.063119 20 C 3.980493 7.581795 9.431818 4.690863 5.974306 21 C 4.701271 8.664650 10.770027 6.003690 6.946046 22 C 6.075833 9.885875 11.548669 6.882479 7.847689 23 C 6.760518 10.151416 11.123768 6.684769 7.900950 24 C 6.290486 9.250086 9.833358 5.536750 7.061146 25 C 4.973159 7.935799 8.917142 4.407168 6.050372 26 C 5.253350 2.376715 3.627328 2.356213 2.963611 27 C 6.423284 3.627202 2.350919 2.645232 3.575220 28 C 7.601750 4.083195 1.345368 4.031754 4.576942 29 C 7.845739 3.620655 2.355084 4.944346 5.053958 30 C 6.922779 2.347202 3.613452 4.795263 4.638895 31 C 5.590266 1.356292 4.072519 3.683150 3.632079 32 H 7.976567 6.891716 6.553120 4.702678 3.121997 33 H 6.739751 3.371365 4.819675 4.225089 2.134065 34 H 4.087421 4.771102 5.746018 0.978028 3.216571 35 H 2.857146 2.263693 6.242584 3.360547 4.109056 36 H 2.451842 7.209384 10.602737 6.007184 6.785043 37 H 4.427606 8.672824 11.300094 6.506788 7.189658 38 H 6.778053 10.747001 12.588997 7.901564 8.687696 39 H 7.115989 9.694363 9.672125 5.731784 7.401210 40 H 4.910689 7.321569 7.925040 3.572330 5.577195 41 H 6.562663 4.515304 2.593638 2.245983 3.690956 42 H 8.884602 4.509108 2.598153 5.988992 6.016782 43 H 7.363400 2.559503 4.513597 5.765325 5.376942 44 H 4.115161 2.312182 6.119311 3.364116 2.073144 45 H 3.468120 3.841207 6.736670 2.722466 2.044615 46 H 4.222895 4.648064 5.540258 2.598877 5.137939 47 H 3.519451 4.381916 6.627879 3.930628 5.937805 48 H 4.645583 3.478846 4.927514 3.332810 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410619 6.373322 0.000000 9 N 9.058889 11.125128 7.617773 0.000000 10 C 1.321489 1.358154 5.688577 9.811656 0.000000 11 C 2.203812 1.321254 5.611513 11.217227 2.085850 12 C 2.428252 3.594440 3.341836 9.957998 3.464662 13 C 3.270819 4.339002 2.937753 9.936379 4.233195 14 C 4.595767 5.837903 2.467769 10.021153 5.687489 15 C 5.701949 6.829588 3.157886 10.329808 6.703239 16 C 4.697464 6.389787 1.303871 8.880534 5.955001 17 C 5.975131 7.989155 2.304894 7.760506 7.295621 18 C 5.184261 7.302427 1.376093 6.856753 6.486258 19 C 8.127961 10.255580 6.472094 1.163149 8.968473 20 C 5.548382 7.778873 2.454813 5.389979 6.765624 21 C 6.433617 8.692758 3.724316 4.831485 7.614252 22 C 7.146329 9.399249 4.867690 3.508778 8.213947 23 C 7.079884 9.276814 5.075494 2.592391 8.043689 24 C 6.282645 8.422734 4.238721 3.510132 7.240189 25 C 5.466500 7.634816 2.858025 4.833092 6.560822 26 C 3.970479 4.236543 4.396730 11.259696 4.553496 27 C 4.302739 4.256870 5.161150 11.412797 4.605523 28 C 5.370640 4.787570 6.516201 12.722894 5.422549 29 C 6.071528 5.271229 7.188680 13.818817 6.119112 30 C 5.841235 5.250460 6.664542 13.701314 6.079300 31 C 4.860596 4.753977 5.332191 12.487253 5.347594 32 H 2.100277 2.150284 6.310788 9.501732 1.081547 33 H 3.231305 2.149673 6.098003 12.163907 3.146042 34 H 3.220332 4.959846 1.883494 8.088090 4.327512 35 H 5.083678 6.091979 3.317924 10.926097 6.120786 36 H 6.837850 8.880970 3.348658 7.721341 8.147733 37 H 6.795206 9.018872 4.065622 5.637397 8.007484 38 H 7.966379 10.206096 5.828414 3.488495 9.005233 39 H 6.557306 8.569900 4.881159 3.491465 7.384959 40 H 5.086942 7.131005 2.510436 5.649563 6.148282 41 H 4.084763 4.315098 4.907273 10.598837 4.391767 42 H 7.009729 5.978381 8.265160 14.817331 6.928569 43 H 6.645926 5.945736 7.426262 14.618493 6.865294 44 H 3.260385 3.971235 4.055450 10.893036 4.124816 45 H 2.520155 4.199225 2.741642 9.135519 3.756951 46 H 5.585001 6.840564 2.961151 9.583723 6.565428 47 H 6.613383 7.834642 3.474053 10.542409 7.680086 48 H 6.031490 6.810634 4.159028 11.274092 6.881865 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320400 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808932 3.914059 2.553126 1.532976 0.000000 16 C 5.410993 2.952645 2.505941 1.501793 2.481197 17 C 7.158656 4.731512 4.782191 3.914760 4.692838 18 C 6.609500 4.329697 4.227929 3.662465 4.346791 19 C 10.259310 8.881904 8.854027 8.890794 9.230502 20 C 7.305625 5.296643 5.227193 4.916818 5.465515 21 C 8.280685 6.320727 6.463671 6.130271 6.765419 22 C 9.149057 7.396784 7.524677 7.324619 7.873632 23 C 9.148676 7.595588 7.557667 7.515908 7.905022 24 C 8.275248 6.769640 6.534993 6.570471 6.833008 25 C 7.311247 5.579254 5.285946 5.210501 5.525366 26 C 3.187475 2.502562 1.520227 2.534744 3.002295 27 C 3.547431 3.557401 2.528983 3.631942 3.689081 28 C 4.179704 4.690364 3.804121 4.784724 4.699757 29 C 4.498678 5.047431 4.346545 5.135824 5.140765 30 C 4.214218 4.366170 3.844328 4.425914 4.669254 31 C 3.565262 3.092214 2.557169 3.118704 3.627274 32 H 3.130226 4.451599 5.157929 6.591204 7.548027 33 H 1.080685 2.849640 3.519118 4.804052 5.818807 34 H 4.338183 2.656878 1.921419 2.480038 3.058313 35 H 4.872049 2.747355 2.170376 1.093202 2.158649 36 H 8.077957 5.685117 5.841080 4.953382 5.698569 37 H 8.522935 6.465612 6.754541 6.299397 7.053925 38 H 9.981528 8.251847 8.484844 8.258923 8.859732 39 H 8.529388 7.239246 6.882673 7.046282 7.166820 40 H 6.775820 5.112832 4.579425 4.582288 4.737599 41 H 3.843121 3.799799 2.721869 3.875350 3.838896 42 H 5.323022 6.092463 5.430839 6.189788 6.112516 43 H 4.883192 5.049012 4.694394 5.099569 5.382868 44 H 2.734009 1.090655 2.193161 2.815839 4.229578 45 H 3.311111 1.091196 2.181942 2.750389 4.185518 46 H 5.977927 4.208721 2.770425 2.165803 1.092317 47 H 6.773446 4.712938 3.507814 2.173008 1.093032 48 H 5.769028 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610852 5.693610 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717114 3.032593 2.500855 3.717117 1.402984 22 C 5.971997 4.410517 3.771907 2.451352 2.424025 23 C 6.314767 5.206152 4.264378 1.429242 2.797590 24 C 5.531707 4.942658 3.759901 2.451800 2.424431 25 C 4.147986 3.760264 2.481771 3.717977 1.402733 26 C 3.850562 6.217652 5.717385 10.207845 6.707901 27 C 4.869646 7.216407 6.519828 10.428448 7.313932 28 C 6.130063 8.517350 7.879108 11.761412 8.698705 29 C 6.577018 8.976596 8.525818 12.817242 9.498397 30 C 5.864122 8.199844 7.934001 12.646729 9.046243 31 C 4.513044 6.827969 6.574227 11.410094 7.713690 32 H 6.742780 7.899963 7.000933 8.754351 7.067397 33 H 5.678765 7.567945 7.152583 11.175941 7.999192 34 H 2.422469 4.141951 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491997 1.081003 2.215053 6.611425 2.941767 37 H 4.824617 2.747239 2.727792 4.584771 2.162842 38 H 6.863008 5.078582 4.648774 2.672091 3.409155 39 H 6.174812 5.882317 4.631281 2.673367 3.409566 40 H 3.765443 4.026235 2.680696 4.594367 2.152491 41 H 4.890556 7.113833 6.241522 9.657873 6.846728 42 H 7.644975 10.048181 9.605933 13.832881 10.571233 43 H 6.508796 8.762132 8.637901 13.545658 9.826044 44 H 3.364407 5.084673 4.956136 9.801101 6.064948 45 H 2.554750 3.868033 3.482116 8.045067 4.412431 46 H 2.756353 4.800022 4.171414 8.521413 5.053213 47 H 2.703748 4.533899 4.422268 9.434097 5.598106 48 H 3.435149 5.727510 5.398276 10.192253 6.504676 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386661 0.000000 26 C 7.970258 9.002739 8.953858 7.854227 6.653591 27 C 8.631968 9.526700 9.276598 8.065692 6.996284 28 C 10.018283 10.911249 10.636135 9.404694 8.362121 29 C 10.782680 11.776748 11.628586 10.451177 9.325317 30 C 10.267718 11.364901 11.380584 10.295876 9.077239 31 C 8.911589 10.035208 10.113273 9.079627 7.826269 32 H 7.823550 8.251842 7.974942 7.226929 6.743102 33 H 9.005256 9.959598 10.014575 9.120691 8.074666 34 H 5.036437 5.925836 5.772511 4.664966 3.476280 35 H 6.797583 8.063924 8.384218 7.524796 6.151428 36 H 2.939954 4.261301 5.278578 5.289405 4.289698 37 H 1.085520 2.135753 3.391150 3.877994 3.405987 38 H 2.149934 1.085136 2.159022 3.412166 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399519 3.877257 3.396303 2.145391 1.084699 41 H 8.180958 8.959405 8.577510 7.315497 6.349730 42 H 11.861387 12.843078 12.665590 11.468477 10.366057 43 H 11.001881 12.151926 12.250624 11.211189 9.959051 44 H 7.010637 8.165493 8.485960 7.726759 6.498284 45 H 5.331493 6.429968 6.739192 6.040897 4.859243 46 H 6.417607 7.396499 7.258848 6.092118 4.864802 47 H 6.812390 7.961402 8.093384 7.110754 5.799130 48 H 7.819728 8.912244 8.891410 7.766872 6.490517 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789263 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522112 5.430775 6.214706 7.003712 7.075298 33 H 3.018904 3.481517 3.849921 3.845893 3.420914 34 H 3.193004 3.611717 4.998522 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060575 4.100381 36 H 7.271946 8.291978 9.588566 10.018196 9.197051 37 H 8.273257 9.076828 10.449937 11.100021 10.460148 38 H 9.978312 10.545622 11.931041 12.767686 12.311530 39 H 8.080993 8.106294 9.389794 10.528993 10.516384 40 H 5.844084 6.074355 7.418300 8.428352 8.269195 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734428 3.970799 4.900141 4.951897 4.023861 45 H 3.453018 4.466088 5.684563 6.107404 5.411575 46 H 3.330381 3.686411 4.788435 5.494094 5.260590 47 H 4.010217 4.749823 5.681561 6.005107 5.436763 48 H 2.665498 3.207391 3.968316 4.286396 3.889952 31 32 33 34 35 31 C 0.000000 32 H 6.384316 0.000000 33 H 2.973351 4.161866 0.000000 34 H 4.429092 4.954912 4.911318 0.000000 35 H 2.820580 7.100366 4.726621 3.485012 0.000000 36 H 7.826836 8.702812 8.494188 5.181380 5.218363 37 H 9.080468 8.285105 9.183362 5.565415 6.814444 38 H 10.967222 8.999721 10.797577 6.948137 8.936906 39 H 9.378621 7.280343 9.397984 4.963877 8.061432 40 H 7.076263 6.399050 7.495905 2.707368 5.603929 41 H 3.371094 5.068172 4.058587 3.174318 4.530464 42 H 3.392060 7.764021 4.608196 6.933762 6.070017 43 H 2.137565 7.881426 3.954694 6.553470 4.571054 44 H 2.792004 5.162236 2.694246 3.639105 2.571644 45 H 4.094197 4.606679 3.797307 2.549808 3.052567 46 H 4.261730 7.299517 6.146604 2.623857 3.063630 47 H 4.435728 8.523277 6.748378 3.873244 2.518947 48 H 3.082649 7.767278 5.619036 3.724047 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325102 0.000000 38 H 4.727497 2.463477 0.000000 39 H 6.303319 4.963165 4.306347 0.000000 40 H 4.756252 4.301420 4.962365 2.478616 0.000000 41 H 8.189047 8.737219 9.999350 7.254170 5.385827 42 H 11.086352 12.184563 13.838433 11.504234 9.449556 43 H 9.710699 11.110909 13.067721 11.483653 9.191329 44 H 5.971073 7.013187 8.966916 8.252861 6.073578 45 H 4.767251 5.424371 7.242438 6.626221 4.571455 46 H 5.816236 6.863620 8.427882 6.311736 3.970341 47 H 5.433840 7.013328 8.901905 7.516229 5.117633 48 H 6.732682 8.112856 9.909472 8.021024 5.636718 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458524 5.948247 4.503275 0.000000 45 H 4.540849 7.162932 6.064427 1.773673 0.000000 46 H 3.524539 6.458491 6.095850 4.759806 4.397126 47 H 4.917696 6.928894 6.018019 4.917784 4.842364 48 H 3.562239 5.191766 4.590868 4.422784 4.743363 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329667 0.0738026 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0372349667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9828440033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2198 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2581 477. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003220 -0.000002112 2 9 -0.000000441 -0.000001529 -0.000000913 3 9 0.000002314 0.000003057 0.000001448 4 8 0.000000651 0.000000878 0.000000330 5 7 -0.000002051 0.000000835 0.000000905 6 7 -0.000002287 0.000001333 0.000001573 7 7 -0.000003014 0.000002287 0.000002120 8 7 0.000000411 -0.000001016 -0.000000690 9 7 -0.000000041 0.000001715 0.000001108 10 6 -0.000002929 0.000002445 0.000002367 11 6 -0.000002374 0.000001368 0.000001512 12 6 -0.000001554 -0.000000460 0.000000137 13 6 0.000000260 -0.000000091 -0.000000120 14 6 0.000000816 -0.000001370 -0.000001003 15 6 0.000002486 -0.000001052 -0.000001292 16 6 0.000000345 -0.000001657 -0.000001240 17 6 -0.000000430 -0.000002833 -0.000001765 18 6 -0.000000007 -0.000001561 -0.000001055 19 6 0.000000051 0.000001058 0.000000828 20 6 -0.000000045 -0.000000899 -0.000000543 21 6 -0.000000822 -0.000001348 -0.000000751 22 6 -0.000000820 -0.000000704 -0.000000277 23 6 -0.000000115 0.000000505 0.000000281 24 6 0.000000731 0.000000951 0.000000380 25 6 0.000000725 0.000000244 0.000000032 26 6 0.000000578 0.000000364 0.000000089 27 6 0.000001340 0.000001516 0.000000640 28 6 0.000001642 0.000001896 0.000000913 29 6 0.000001292 0.000001212 0.000000465 30 6 0.000000585 0.000000027 -0.000000138 31 6 0.000000194 -0.000000363 -0.000000271 32 1 -0.000003146 0.000003154 0.000002844 33 1 -0.000002310 0.000000835 0.000001184 34 1 0.000000535 0.000000478 0.000000240 35 1 0.000000397 -0.000001990 -0.000001427 36 1 -0.000000793 -0.000003506 -0.000002097 37 1 -0.000001481 -0.000002240 -0.000001135 38 1 -0.000001437 -0.000001081 -0.000000359 39 1 0.000001361 0.000001833 0.000000894 40 1 0.000001343 0.000000649 0.000000092 41 1 0.000001574 0.000002102 0.000000993 42 1 0.000001557 0.000001546 0.000000646 43 1 0.000000270 -0.000000577 -0.000000454 44 1 -0.000001907 -0.000001022 -0.000000242 45 1 -0.000001789 -0.000000687 0.000000008 46 1 0.000002858 -0.000000337 -0.000000932 47 1 0.000002892 -0.000001914 -0.000001975 48 1 0.000002788 -0.000000829 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000001451 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 0.000000025 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= -3.68D-11 DEPred=-9.23D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.02713093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 -0.00000 0.00000 -0.00000 -0.00000 3.28071 R2 3.24156 0.00000 0.00000 0.00000 0.00000 3.24156 R3 2.56302 -0.00000 0.00000 -0.00000 -0.00000 2.56302 R4 2.54238 -0.00000 0.00000 0.00000 0.00000 2.54238 R5 2.65342 -0.00000 0.00000 -0.00000 -0.00000 2.65342 R6 1.84820 0.00000 0.00000 0.00000 0.00000 1.84820 R7 2.54933 0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 -0.00000 -0.00000 2.54228 R9 2.72428 0.00000 0.00000 0.00000 0.00000 2.72428 R10 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 -0.00000 0.00000 -0.00000 -0.00000 2.49681 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60044 -0.00000 0.00000 -0.00000 -0.00000 2.60044 R15 2.19803 -0.00000 0.00000 -0.00000 -0.00000 2.19803 R16 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R17 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 R18 2.93722 -0.00000 0.00000 -0.00000 -0.00000 2.93722 R19 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R20 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R21 2.95369 0.00000 0.00000 0.00000 0.00000 2.95369 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89691 -0.00000 0.00000 -0.00000 -0.00000 2.89691 R24 2.83798 -0.00000 0.00000 -0.00000 -0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59176 -0.00000 0.00000 -0.00000 -0.00000 2.59176 R30 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R31 2.77201 -0.00000 0.00000 -0.00000 -0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R34 2.65078 -0.00000 0.00000 -0.00000 -0.00000 2.65078 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 R37 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R38 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R39 2.64927 0.00000 0.00000 0.00000 0.00000 2.64927 R40 2.62041 -0.00000 0.00000 -0.00000 -0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 0.00000 0.00000 0.00000 0.00000 2.04978 R43 2.63559 0.00000 0.00000 0.00000 0.00000 2.63559 R44 2.63920 0.00000 0.00000 0.00000 0.00000 2.63920 R45 2.62215 -0.00000 0.00000 -0.00000 -0.00000 2.62215 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62273 0.00000 0.00000 0.00000 0.00000 2.62273 R48 2.63025 -0.00000 0.00000 -0.00000 -0.00000 2.63025 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61996 0.00000 0.00000 0.00000 0.00000 2.61996 R51 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 A1 1.56410 0.00000 0.00000 0.00000 0.00000 1.56410 A2 1.85258 -0.00000 0.00000 -0.00000 -0.00000 1.85258 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.11031 0.00000 0.00000 0.00000 0.00000 2.11031 A5 2.25298 -0.00000 0.00000 -0.00000 -0.00000 2.25298 A6 1.78574 -0.00000 0.00000 -0.00000 -0.00000 1.78574 A7 1.78431 -0.00000 0.00000 -0.00000 -0.00000 1.78431 A8 1.96185 0.00000 0.00000 -0.00000 -0.00000 1.96185 A9 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A10 2.12120 -0.00000 0.00000 0.00000 0.00000 2.12120 A11 2.15055 -0.00000 0.00000 -0.00000 -0.00000 2.15055 A12 1.92765 0.00000 0.00000 0.00000 0.00000 1.92765 A13 2.14381 -0.00000 0.00000 -0.00000 -0.00000 2.14381 A14 2.21171 0.00000 0.00000 0.00000 0.00000 2.21171 A15 1.94250 0.00000 0.00000 0.00000 0.00000 1.94250 A16 1.90453 -0.00000 0.00000 -0.00000 -0.00000 1.90453 A17 1.86471 -0.00000 0.00000 0.00000 0.00000 1.86471 A18 1.93401 -0.00000 0.00000 -0.00000 -0.00000 1.93401 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89830 0.00000 0.00000 0.00000 0.00000 1.89830 A21 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A22 1.93018 -0.00000 0.00000 -0.00000 -0.00000 1.93018 A23 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A24 1.91119 -0.00000 0.00000 -0.00000 -0.00000 1.91119 A25 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A26 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A27 1.93911 0.00000 0.00000 -0.00000 -0.00000 1.93911 A28 1.91434 -0.00000 0.00000 -0.00000 -0.00000 1.91434 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 -0.00000 0.00000 0.00000 0.00000 1.89556 A33 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A34 1.92974 0.00000 0.00000 0.00000 0.00000 1.92974 A35 1.92804 0.00000 0.00000 -0.00000 -0.00000 1.92804 A36 1.89805 -0.00000 0.00000 -0.00000 -0.00000 1.89805 A37 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A38 1.89279 -0.00000 0.00000 -0.00000 -0.00000 1.89279 A39 1.98175 -0.00000 0.00000 0.00000 0.00000 1.98175 A40 2.15423 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2.09424 A59 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A60 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A63 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A64 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A65 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A66 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A67 2.13690 0.00000 0.00000 0.00000 0.00000 2.13690 A68 2.04598 -0.00000 0.00000 -0.00000 -0.00000 2.04598 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08704 -0.00000 0.00000 -0.00000 -0.00000 2.08704 A71 2.10218 -0.00000 0.00000 -0.00000 -0.00000 2.10218 A72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A73 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A74 2.13511 0.00000 0.00000 0.00000 0.00000 2.13511 A75 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12000 -0.00000 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0.00000 0.00000 3.14129 D85 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.11459 0.00000 0.00000 0.00000 0.00000 -3.11459 D88 0.01682 0.00000 0.00000 0.00000 0.00000 0.01682 D89 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D90 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D91 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D92 -3.13037 0.00000 0.00000 0.00000 0.00000 -3.13037 D93 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D94 0.00262 0.00000 0.00000 0.00000 0.00000 0.00262 D95 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D96 3.14060 0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 -0.00000 -0.00000 -3.13343 D99 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D100 0.00467 0.00000 0.00000 -0.00000 -0.00000 0.00467 D101 -3.10280 0.00000 0.00000 0.00000 0.00000 -3.10280 D102 0.03132 0.00000 0.00000 0.00000 0.00000 0.03132 D103 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D104 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D105 -0.02886 -0.00000 0.00000 -0.00000 -0.00000 -0.02886 D106 3.10134 -0.00000 0.00000 -0.00000 -0.00000 3.10134 D107 -3.13149 -0.00000 0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D110 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D111 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D113 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D114 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D115 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D116 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D117 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D121 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D122 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D123 -0.00967 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.613809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701043 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453634 9.489754 0.045726 4 8 0 1.048729 8.394753 4.496553 5 7 0 1.085627 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943957 7 7 0 2.720099 12.465439 4.470020 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274195 11.918044 10 6 0 3.051921 11.679442 5.526753 11 6 0 1.474349 12.097756 4.227889 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373734 7.096054 3.443590 16 6 0 -1.518340 7.871262 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089183 6.422540 10.051707 22 6 0 0.858100 5.860030 10.892433 23 6 0 2.036347 5.324090 10.351617 24 6 0 2.254301 5.358984 8.967167 25 6 0 1.297605 5.920740 8.135307 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329746 2.026560 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608165 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711754 6.008369 33 1 0 0.825618 12.483195 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951520 4.121464 36 1 0 -2.739453 7.102573 8.976083 37 1 0 -0.985675 6.857087 10.482780 38 1 0 0.698380 5.840216 11.965567 39 1 0 3.167633 4.944043 8.553195 40 1 0 1.457863 5.943445 7.062752 41 1 0 1.969174 8.714700 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972227 11.058487 4.867401 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493024 6.482793 3.647102 47 1 0 -2.268685 6.487752 3.597697 48 1 0 -1.344299 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410554 3.869595 5.494337 2.822014 0.000000 6 N 5.903549 5.169916 6.066634 3.049076 1.349048 7 N 7.600611 5.291523 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060446 10 C 7.186172 5.817387 5.932481 3.982872 2.080086 11 C 6.561669 3.987712 5.025053 3.737053 1.345318 12 C 4.052621 3.007532 5.792422 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805213 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307697 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148090 7.894878 9.063126 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664642 10.770022 6.003683 6.946035 22 C 6.075833 9.885868 11.548665 6.882473 7.847681 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290485 9.250091 9.833366 5.536758 7.061166 25 C 4.973157 7.935804 8.917151 4.407177 6.050393 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356291 4.072519 3.683151 3.632074 32 H 7.976571 6.891710 6.553105 4.702682 3.121996 33 H 6.739741 3.371356 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242583 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672810 11.300083 6.506776 7.189636 38 H 6.778053 10.746992 12.588989 7.901556 8.687681 39 H 7.115988 9.694373 9.672140 5.731797 7.401240 40 H 4.910686 7.321580 7.925056 3.572349 5.577230 41 H 6.562663 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115151 2.312183 6.119313 3.364116 2.073144 45 H 3.468118 3.841210 6.736669 2.722464 2.044616 46 H 4.222897 4.648065 5.540263 2.598877 5.137940 47 H 3.519456 4.381916 6.627882 3.930628 5.937805 48 H 4.645586 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058901 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811675 0.000000 11 C 2.203812 1.321254 5.611518 11.217239 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270817 4.339004 2.937753 9.936380 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157884 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989155 2.304894 7.760505 7.295626 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127972 10.255598 6.472093 1.163149 8.968491 20 C 5.548390 7.778882 2.454813 5.389979 6.765636 21 C 6.433611 8.692751 3.724314 4.831485 7.614247 22 C 7.146326 9.399247 4.867688 3.508779 8.213947 23 C 7.079895 9.276829 5.075493 2.592391 8.043706 24 C 6.282671 8.422767 4.238722 3.510132 7.240223 25 C 5.466527 7.634847 2.858027 4.833092 6.560855 26 C 3.970472 4.236541 4.396730 11.259697 4.553490 27 C 4.302729 4.256870 5.161152 11.412798 4.605516 28 C 5.370629 4.787565 6.516202 12.722895 5.422539 29 C 6.071517 5.271220 7.188681 13.818818 6.119100 30 C 5.841226 5.250450 6.664542 13.701315 6.079288 31 C 4.860590 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310799 9.501756 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146041 34 H 3.220336 4.959856 1.883495 8.088091 4.327520 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880970 3.348658 7.721339 8.147737 37 H 6.795187 9.018850 4.065618 5.637398 8.007465 38 H 7.966367 10.206083 5.828412 3.488495 9.005223 39 H 6.557343 8.569947 4.881162 3.491464 7.385007 40 H 5.086984 7.131052 2.510439 5.649563 6.148331 41 H 4.084754 4.315102 4.907274 10.598839 4.391763 42 H 7.009717 5.978371 8.265161 14.817332 6.928556 43 H 6.645918 5.945723 7.426262 14.618494 6.865283 44 H 3.260386 3.971233 4.055447 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135516 3.756952 46 H 5.585001 6.840571 2.961148 9.583719 6.565431 47 H 6.613384 7.834645 3.474053 10.542408 7.680088 48 H 6.031487 6.810634 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731507 4.782189 3.914760 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259321 8.881903 8.854028 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280675 6.320714 6.463663 6.130268 6.765419 22 C 9.149051 7.396773 7.524671 7.324616 7.873632 23 C 9.148685 7.595588 7.557667 7.515907 7.905019 24 C 8.275273 6.769650 6.534999 6.570472 6.833004 25 C 7.311271 5.579264 5.285953 5.210502 5.525361 26 C 3.187476 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818810 34 H 4.338192 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685113 5.841078 4.953383 5.698571 37 H 8.522910 6.465589 6.754528 6.299392 7.053927 38 H 9.981513 8.251831 8.484835 8.258920 8.859733 39 H 8.529425 7.239263 6.882684 7.046284 7.166814 40 H 6.775859 5.112853 4.579440 4.582292 4.737592 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323019 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713690 32 H 6.742787 7.899971 7.000944 8.754375 7.067412 33 H 5.678763 7.567938 7.152581 11.175950 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826044 44 H 3.364402 5.084665 4.956129 9.801098 6.064943 45 H 2.554751 3.868029 3.482113 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533903 4.422270 9.434096 5.598107 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953858 7.854234 6.653599 27 C 8.631962 9.526695 9.276599 8.065700 6.996293 28 C 10.018277 10.911243 10.636136 9.404702 8.362130 29 C 10.782673 11.776742 11.628587 10.451184 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823550 8.251845 7.974964 7.226969 6.743140 33 H 9.005243 9.959590 10.014583 9.120713 8.074687 34 H 5.036430 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384218 7.524798 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577512 7.315506 6.349740 42 H 11.861380 12.843073 12.665591 11.468485 10.366065 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010621 8.165480 8.485957 7.726766 6.498292 45 H 5.331478 6.429956 6.739189 6.040905 4.859253 46 H 6.417607 7.396498 7.258844 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110747 5.799124 48 H 7.819727 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214692 7.003697 7.075285 33 H 3.018909 3.481528 3.849930 3.845896 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273244 9.076816 10.449924 11.100009 10.460134 38 H 9.978303 10.545613 11.931032 12.767677 12.311520 39 H 8.081005 8.106308 9.389808 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826834 8.702820 8.494180 5.181379 5.218364 37 H 9.080454 8.285089 9.183335 5.565405 6.814439 38 H 10.967212 8.999714 10.797560 6.948129 8.936903 39 H 9.378633 7.280398 9.398018 4.963888 8.061436 40 H 7.076276 6.399103 7.495939 2.707387 5.603933 41 H 3.371094 5.068165 4.058600 3.174318 4.530464 42 H 3.392060 7.764004 4.608199 6.933762 6.070016 43 H 2.137565 7.881413 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606680 3.797305 2.549807 3.052572 46 H 4.261733 7.299520 6.146611 2.623854 3.063630 47 H 4.435729 8.523280 6.748379 3.873243 2.518946 48 H 3.082651 7.767275 5.619039 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737208 9.999342 7.254185 5.385845 42 H 11.086352 12.184550 13.838424 11.504247 9.449571 43 H 9.710697 11.110895 13.067711 11.483664 9.191342 44 H 5.971065 7.013162 8.966897 8.252875 6.073595 45 H 4.767248 5.424346 7.242420 6.626236 4.571475 46 H 5.816237 6.863621 8.427883 6.311728 3.970330 47 H 5.433844 7.013337 8.901912 7.516219 5.117620 48 H 6.732684 8.112856 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524542 6.458496 6.095854 4.759805 4.397126 47 H 4.917697 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0371631681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9827721996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4101.chk" B after Tr= 0.000011 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2258 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2398 2224. Error on total polarization charges = 0.00890 SCF Done: E(RAPFD) = -1794.25988659 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003225 -0.000002055 2 9 -0.000000470 -0.000001519 -0.000000877 3 9 0.000002329 0.000003048 0.000001456 4 8 0.000000697 0.000000812 0.000000442 5 7 -0.000002143 0.000000682 0.000001049 6 7 -0.000002418 0.000001585 0.000001510 7 7 -0.000002863 0.000002391 0.000002268 8 7 0.000000438 -0.000000962 -0.000000771 9 7 -0.000000041 0.000001690 0.000001110 10 6 -0.000002785 0.000002296 0.000002293 11 6 -0.000002506 0.000001210 0.000001448 12 6 -0.000001425 -0.000000299 0.000000112 13 6 0.000000124 -0.000000091 -0.000000099 14 6 0.000000823 -0.000001236 -0.000001097 15 6 0.000002433 -0.000001101 -0.000001327 16 6 0.000000420 -0.000001764 -0.000001212 17 6 -0.000000416 -0.000002803 -0.000001745 18 6 -0.000000038 -0.000001599 -0.000001064 19 6 0.000000073 0.000001091 0.000000849 20 6 -0.000000060 -0.000000882 -0.000000604 21 6 -0.000000841 -0.000001383 -0.000000712 22 6 -0.000000925 -0.000000678 -0.000000233 23 6 -0.000000044 0.000000451 0.000000276 24 6 0.000000763 0.000000952 0.000000373 25 6 0.000000716 0.000000312 -0.000000008 26 6 0.000000584 0.000000325 0.000000071 27 6 0.000001272 0.000001507 0.000000712 28 6 0.000001640 0.000001923 0.000000846 29 6 0.000001274 0.000001191 0.000000484 30 6 0.000000563 0.000000026 -0.000000111 31 6 0.000000265 -0.000000394 -0.000000319 32 1 -0.000003139 0.000003157 0.000002859 33 1 -0.000002341 0.000000890 0.000001120 34 1 0.000000607 0.000000498 0.000000155 35 1 0.000000406 -0.000001998 -0.000001420 36 1 -0.000000815 -0.000003475 -0.000002126 37 1 -0.000001465 -0.000002282 -0.000001133 38 1 -0.000001438 -0.000001105 -0.000000355 39 1 0.000001382 0.000001850 0.000000895 40 1 0.000001359 0.000000656 0.000000117 41 1 0.000001592 0.000002094 0.000001005 42 1 0.000001565 0.000001549 0.000000641 43 1 0.000000272 -0.000000575 -0.000000444 44 1 -0.000001902 -0.000001032 -0.000000211 45 1 -0.000001803 -0.000000714 -0.000000057 46 1 0.000002882 -0.000000343 -0.000000926 47 1 0.000002902 -0.000001902 -0.000001966 48 1 0.000002787 -0.000000823 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 RMS 0.000001452 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 0.000000027 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= 4.77D-11 DEPred=-3.61D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00262 0.00318 0.00354 0.00501 0.00848 Eigenvalues --- 0.00891 0.01076 0.01465 0.01612 0.01654 Eigenvalues --- 0.01810 0.01910 0.02049 0.02064 0.02125 Eigenvalues --- 0.02140 0.02160 0.02173 0.02180 0.02194 Eigenvalues --- 0.02197 0.02204 0.02217 0.02224 0.02228 Eigenvalues --- 0.02243 0.02245 0.02283 0.02322 0.02433 Eigenvalues --- 0.02491 0.02602 0.03003 0.03379 0.04533 Eigenvalues --- 0.04830 0.04907 0.05172 0.05534 0.05556 Eigenvalues --- 0.05645 0.06017 0.06366 0.06675 0.06853 Eigenvalues --- 0.07465 0.08443 0.08494 0.09435 0.12552 Eigenvalues --- 0.15003 0.15723 0.15801 0.15917 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16021 Eigenvalues --- 0.16031 0.16055 0.16161 0.16907 0.18447 Eigenvalues --- 0.19459 0.19616 0.21101 0.22055 0.22234 Eigenvalues --- 0.22709 0.23002 0.23423 0.23724 0.23959 Eigenvalues --- 0.24456 0.24688 0.24866 0.25016 0.25043 Eigenvalues --- 0.25109 0.25360 0.25849 0.25954 0.27457 Eigenvalues --- 0.28528 0.29534 0.30282 0.30419 0.30867 Eigenvalues --- 0.31293 0.33315 0.34430 0.34473 0.34553 Eigenvalues --- 0.34679 0.34847 0.34989 0.35010 0.35321 Eigenvalues --- 0.35362 0.35389 0.35428 0.35432 0.35516 Eigenvalues --- 0.35782 0.35942 0.36232 0.36547 0.37101 Eigenvalues --- 0.40556 0.41445 0.42097 0.42320 0.42638 Eigenvalues --- 0.43010 0.43928 0.45387 0.45943 0.46451 Eigenvalues --- 0.46523 0.46923 0.47100 0.47240 0.47441 Eigenvalues --- 0.47863 0.48112 0.49063 0.51027 0.52354 Eigenvalues --- 0.52873 0.53950 0.54456 0.55895 0.59403 Eigenvalues --- 0.64363 0.67515 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.54285465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61735311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00000 0.00000 0.00000 0.00000 3.28071 R2 3.24156 -0.00000 0.00000 -0.00000 -0.00000 3.24156 R3 2.56302 0.00000 0.00000 0.00000 0.00000 2.56302 R4 2.54238 0.00000 0.00000 -0.00000 -0.00000 2.54238 R5 2.65342 0.00000 0.00000 0.00000 0.00000 2.65342 R6 1.84820 -0.00000 0.00000 -0.00000 -0.00000 1.84820 R7 2.54933 -0.00000 0.00000 0.00000 0.00000 2.54933 R8 2.54228 -0.00000 0.00000 0.00000 0.00000 2.54228 R9 2.72428 -0.00000 0.00000 -0.00000 -0.00000 2.72428 R10 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R11 2.56654 0.00000 0.00000 0.00000 0.00000 2.56654 R12 2.49681 0.00000 0.00000 0.00000 0.00000 2.49681 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60044 -0.00000 0.00000 0.00000 0.00000 2.60044 R15 2.19803 -0.00000 0.00000 0.00000 0.00000 2.19803 R16 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R17 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R18 2.93722 0.00000 0.00000 0.00000 0.00000 2.93722 R19 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R20 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R21 2.95369 -0.00000 0.00000 -0.00000 -0.00000 2.95369 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89691 0.00000 0.00000 0.00000 0.00000 2.89691 R24 2.83798 0.00000 0.00000 0.00000 0.00000 2.83798 R25 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R26 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59176 0.00000 0.00000 0.00000 0.00000 2.59176 R30 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R31 2.77201 0.00000 0.00000 0.00000 0.00000 2.77201 R32 2.70088 0.00000 0.00000 0.00000 0.00000 2.70088 R33 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R34 2.65078 0.00000 0.00000 0.00000 0.00000 2.65078 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05133 -0.00000 0.00000 -0.00000 -0.00000 2.05133 R37 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R38 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R39 2.64927 0.00000 0.00000 -0.00000 -0.00000 2.64927 R40 2.62041 0.00000 0.00000 0.00000 0.00000 2.62041 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04978 -0.00000 0.00000 -0.00000 -0.00000 2.04978 R43 2.63559 -0.00000 0.00000 -0.00000 -0.00000 2.63559 R44 2.63920 -0.00000 0.00000 -0.00000 -0.00000 2.63920 R45 2.62215 0.00000 0.00000 0.00000 0.00000 2.62215 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62273 0.00000 0.00000 -0.00000 -0.00000 2.62273 R48 2.63025 0.00000 0.00000 0.00000 0.00000 2.63025 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61996 -0.00000 0.00000 -0.00000 -0.00000 2.61996 R51 2.05024 -0.00000 0.00000 -0.00000 -0.00000 2.05024 A1 1.56410 -0.00000 0.00000 -0.00000 -0.00000 1.56410 A2 1.85258 0.00000 0.00000 0.00000 0.00000 1.85258 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.11031 -0.00000 0.00000 -0.00000 -0.00000 2.11031 A5 2.25298 0.00000 0.00000 0.00000 0.00000 2.25298 A6 1.78574 0.00000 0.00000 0.00000 0.00000 1.78574 A7 1.78431 -0.00000 0.00000 0.00000 0.00000 1.78431 A8 1.96185 -0.00000 0.00000 0.00000 0.00000 1.96185 A9 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A10 2.12120 0.00000 0.00000 -0.00000 -0.00000 2.12120 A11 2.15055 0.00000 0.00000 0.00000 0.00000 2.15055 A12 1.92765 -0.00000 0.00000 -0.00000 -0.00000 1.92765 A13 2.14381 0.00000 0.00000 0.00000 0.00000 2.14381 A14 2.21171 -0.00000 0.00000 -0.00000 -0.00000 2.21171 A15 1.94250 -0.00000 0.00000 -0.00000 -0.00000 1.94250 A16 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A17 1.86471 0.00000 0.00000 -0.00000 -0.00000 1.86471 A18 1.93401 0.00000 0.00000 0.00000 0.00000 1.93401 A19 1.91801 0.00000 0.00000 -0.00000 -0.00000 1.91801 A20 1.89830 -0.00000 0.00000 -0.00000 -0.00000 1.89830 A21 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A22 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A23 1.87262 0.00000 0.00000 -0.00000 -0.00000 1.87262 A24 1.91119 0.00000 0.00000 0.00000 0.00000 1.91119 A25 1.90180 -0.00000 0.00000 0.00000 0.00000 1.90180 A26 1.93005 -0.00000 0.00000 -0.00000 -0.00000 1.93005 A27 1.93911 -0.00000 0.00000 0.00000 0.00000 1.93911 A28 1.91434 0.00000 0.00000 0.00000 0.00000 1.91434 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91435 -0.00000 0.00000 -0.00000 -0.00000 1.91435 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A33 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A34 1.92974 -0.00000 0.00000 -0.00000 -0.00000 1.92974 A35 1.92804 -0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A37 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A38 1.89279 0.00000 0.00000 0.00000 0.00000 1.89279 A39 1.98175 0.00000 0.00000 -0.00000 -0.00000 1.98175 A40 2.15423 0.00000 0.00000 -0.00000 -0.00000 2.15423 A41 2.14720 -0.00000 0.00000 0.00000 0.00000 2.14720 A42 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A43 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A44 2.24749 0.00000 0.00000 0.00000 0.00000 2.24749 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08360 -0.00000 0.00000 0.00000 0.00000 2.08360 A47 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A48 2.11589 0.00000 0.00000 0.00000 0.00000 2.11589 A49 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A50 2.07791 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A51 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A52 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A53 2.07840 -0.00000 0.00000 -0.00000 -0.00000 2.07840 A54 2.08897 -0.00000 0.00000 0.00000 0.00000 2.08897 A55 2.10220 0.00000 0.00000 0.00000 0.00000 2.10220 A56 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A57 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A58 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A59 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A60 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A61 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A62 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A63 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A64 2.08208 0.00000 0.00000 0.00000 0.00000 2.08208 A65 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A66 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A67 2.13690 -0.00000 0.00000 -0.00000 -0.00000 2.13690 A68 2.04598 0.00000 0.00000 0.00000 0.00000 2.04598 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 A71 2.10218 0.00000 0.00000 0.00000 0.00000 2.10218 A72 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 A73 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 A74 2.13511 -0.00000 0.00000 -0.00000 -0.00000 2.13511 A75 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A76 2.09939 -0.00000 0.00000 -0.00000 -0.00000 2.09939 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A79 2.11976 0.00000 0.00000 0.00000 0.00000 2.11976 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A82 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 A83 2.14541 0.00000 0.00000 0.00000 0.00000 2.14541 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14271 0.00000 0.00000 0.00000 0.00000 3.14271 D1 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D2 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D3 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00765 D4 -3.10906 0.00000 0.00000 -0.00000 -0.00000 -3.10906 D5 1.26789 0.00000 0.00000 -0.00000 -0.00000 1.26789 D6 -0.84386 -0.00000 0.00000 -0.00000 -0.00000 -0.84386 D7 -2.95021 0.00000 0.00000 -0.00000 -0.00000 -2.95021 D8 0.00904 -0.00000 0.00000 -0.00000 -0.00000 0.00904 D9 3.06006 -0.00000 0.00000 -0.00000 -0.00000 3.06006 D10 -0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D11 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D12 -3.05233 0.00000 0.00000 0.00000 0.00000 -3.05233 D13 0.09635 0.00000 0.00000 0.00000 0.00000 0.09635 D14 -1.56357 -0.00000 0.00000 -0.00001 -0.00001 -1.56358 D15 2.57988 -0.00000 0.00000 -0.00001 -0.00001 2.57987 D16 0.53034 -0.00000 0.00000 -0.00001 -0.00001 0.53033 D17 1.46813 -0.00000 0.00000 -0.00001 -0.00001 1.46812 D18 -0.67161 -0.00000 0.00000 -0.00001 -0.00001 -0.67162 D19 -2.72115 -0.00000 0.00000 -0.00001 -0.00001 -2.72116 D20 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.12921 0.00000 0.00000 -0.00000 -0.00000 3.12921 D22 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D23 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D24 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D25 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 3.13394 0.00000 0.00000 0.00000 0.00000 3.13394 D28 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D29 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D30 0.93288 -0.00000 0.00000 -0.00001 -0.00001 0.93287 D31 3.05602 0.00000 0.00000 -0.00000 -0.00000 3.05601 D32 -1.11409 -0.00000 0.00000 -0.00001 -0.00001 -1.11410 D33 3.05555 -0.00000 0.00000 -0.00000 -0.00000 3.05555 D34 -1.10450 0.00000 0.00000 -0.00000 -0.00000 -1.10450 D35 1.00858 -0.00000 0.00000 -0.00000 -0.00000 1.00858 D36 -1.12918 -0.00000 0.00000 -0.00000 -0.00000 -1.12918 D37 0.99396 0.00000 0.00000 -0.00000 -0.00000 0.99396 D38 3.10704 -0.00000 0.00000 -0.00000 -0.00000 3.10703 D39 -1.03630 0.00000 0.00000 -0.00000 -0.00000 -1.03631 D40 1.08312 -0.00000 0.00000 -0.00000 -0.00000 1.08311 D41 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D42 3.13137 -0.00000 0.00000 -0.00000 -0.00000 3.13137 D43 -1.03239 -0.00000 0.00000 -0.00000 -0.00000 -1.03239 D44 1.03353 0.00000 0.00000 -0.00000 -0.00000 1.03353 D45 1.03549 -0.00000 0.00000 -0.00000 -0.00000 1.03548 D46 -3.12828 -0.00000 0.00000 -0.00000 -0.00000 -3.12828 D47 -1.06235 0.00000 0.00000 -0.00000 -0.00000 -1.06236 D48 -0.03652 0.00000 0.00000 0.00000 0.00000 -0.03652 D49 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13798 D50 2.03872 -0.00000 0.00000 0.00000 0.00000 2.03873 D51 -1.06274 -0.00000 0.00000 0.00000 0.00000 -1.06274 D52 -2.14295 0.00000 0.00000 0.00000 0.00000 -2.14295 D53 1.03877 0.00000 0.00000 0.00000 0.00000 1.03877 D54 1.00471 0.00000 0.00000 -0.00000 -0.00000 1.00471 D55 3.10175 0.00000 0.00000 -0.00000 -0.00000 3.10175 D56 -1.08609 0.00000 0.00000 -0.00000 -0.00000 -1.08609 D57 -1.11471 -0.00000 0.00000 -0.00000 -0.00000 -1.11471 D58 0.98234 -0.00000 0.00000 -0.00000 -0.00000 0.98233 D59 3.07768 -0.00000 0.00000 -0.00000 -0.00000 3.07768 D60 3.09075 0.00000 0.00000 -0.00000 -0.00000 3.09075 D61 -1.09539 0.00000 0.00000 -0.00000 -0.00000 -1.09539 D62 0.99996 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33837 0.00000 0.00000 0.00001 0.00001 2.33838 D64 -0.80420 0.00000 0.00000 0.00000 0.00000 -0.80419 D65 -1.81058 0.00000 0.00000 0.00001 0.00001 -1.81057 D66 1.33003 0.00000 0.00000 0.00000 0.00000 1.33004 D67 0.27590 0.00000 0.00000 0.00001 0.00001 0.27591 D68 -2.86667 -0.00000 0.00000 0.00000 0.00000 -2.86666 D69 -0.01415 -0.00000 0.00000 0.00000 0.00000 -0.01415 D70 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D71 3.10004 0.00000 0.00000 0.00000 0.00000 3.10004 D72 -0.02903 0.00000 0.00000 0.00000 0.00000 -0.02902 D73 2.85496 0.00000 0.00000 0.00002 0.00002 2.85498 D74 -0.28476 0.00000 0.00000 0.00002 0.00002 -0.28474 D75 -0.29976 0.00000 0.00000 0.00002 0.00002 -0.29974 D76 2.84370 0.00000 0.00000 0.00002 0.00002 2.84372 D77 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D78 -0.02983 0.00000 0.00000 0.00000 0.00000 -0.02983 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.10991 0.00000 0.00000 0.00000 0.00000 3.10991 D81 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D82 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D85 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.11459 -0.00000 0.00000 -0.00000 -0.00000 -3.11459 D88 0.01682 -0.00000 0.00000 -0.00000 -0.00000 0.01682 D89 3.13908 -0.00000 0.00000 0.00000 0.00000 3.13908 D90 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D91 0.00762 -0.00000 0.00000 -0.00000 -0.00000 0.00762 D92 -3.13037 -0.00000 0.00000 -0.00000 -0.00000 -3.13037 D93 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D94 0.00262 -0.00000 0.00000 -0.00000 -0.00000 0.00262 D95 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.14060 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13343 -0.00000 0.00000 0.00000 0.00000 -3.13343 D99 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D100 0.00467 -0.00000 0.00000 0.00000 0.00000 0.00467 D101 -3.10280 -0.00000 0.00000 -0.00000 -0.00000 -3.10280 D102 0.03132 -0.00000 0.00000 -0.00000 -0.00000 0.03132 D103 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D104 3.13482 0.00000 0.00000 -0.00000 -0.00000 3.13482 D105 -0.02886 0.00000 0.00000 0.00000 0.00000 -0.02886 D106 3.10134 0.00000 0.00000 0.00000 0.00000 3.10134 D107 -3.13149 0.00000 0.00000 -0.00000 -0.00000 -3.13149 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D110 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D111 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D112 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D113 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D114 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D115 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D116 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D117 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D119 -3.14020 -0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D121 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D123 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00967 D124 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.729925D-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(1,16) 1.7361 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7154 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3563 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3454 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4041 -DE/DX = 0.0 ! ! R6 R(4,34) 0.978 -DE/DX = 0.0 ! ! R7 R(5,6) 1.349 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3453 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4416 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3582 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3213 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3039 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3761 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1631 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5543 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0907 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0912 -DE/DX = 0.0 ! ! R21 R(13,14) 1.563 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.533 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5018 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0932 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.081 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4669 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4292 -DE/DX = 0.0 ! ! R33 R(20,21) 1.403 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4027 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4028 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3867 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3947 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3876 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3879 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3919 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3864 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6162 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.1451 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7569 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9119 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.0865 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3154 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2335 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4058 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2449 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5358 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2177 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.446 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8312 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7214 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.297 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.1217 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.84 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.8105 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8941 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7647 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8659 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5911 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2933 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5029 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.965 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5835 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1028 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6838 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2885 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6843 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4246 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6075 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0384 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.566 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4688 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7502 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5122 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4486 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5461 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.4284 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.0255 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3824 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8274 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.772 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0433 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3816 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5713 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2316 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.713 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0554 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7279 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1783 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0837 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6894 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4471 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8609 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8913 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9911 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1173 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6857 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8695 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4445 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7214 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2946 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9823 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3008 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4356 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2258 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9742 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5786 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4458 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6727 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9945 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3327 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2468 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2862 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.467 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2972 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4533 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2494 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3826 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6912 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9231 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9654 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.064 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0269 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9755 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4386 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1359 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.6446 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.3497 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.0346 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5182 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.3286 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6234 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.7823 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.8854 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.5204 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.5864 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.8157 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.3858 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.1171 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.4808 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.9107 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2656 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2906 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0901 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6379 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4219 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.9966 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4894 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5618 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8487 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8128 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.4497 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0966 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.833 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0699 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.2832 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.7872 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6973 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.9496 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.02 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.376 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.0579 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.5734 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.4144 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1517 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.217 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.3289 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2372 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.8686 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.0925 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7933 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8104 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8904 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.7822 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.517 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5655 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7173 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2284 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.8681 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2836 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.338 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.0871 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7612 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2932 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9792 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.0769 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7382 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2056 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.8085 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2477 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8105 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9072 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6194 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.663 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5786 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3147 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1736 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9332 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4565 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7091 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6496 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1848 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6509 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1217 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4536 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9827 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3942 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8105 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4527 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9636 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8561 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0627 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4363 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3571 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9512 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.15 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2556 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9432 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0064 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5323 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7936 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2677 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.7774 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.7944 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0404 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6122 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.6534 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.6935 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.421 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0741 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8926 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0257 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.3246 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.5423 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9267 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0214 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0602 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8879 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0272 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9782 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9204 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0307 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3978 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0405 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5543 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.980039 6.701043 2 9 0 -2.023376 10.794023 2.825016 3 9 0 2.453634 9.489754 0.045726 4 8 0 1.048729 8.394753 4.496553 5 7 0 1.085627 11.151011 5.101072 6 7 0 2.099160 10.864262 5.943957 7 7 0 2.720099 12.465439 4.470020 8 7 0 -0.528352 7.361660 6.474600 9 7 0 3.815257 4.274195 11.918044 10 6 0 3.051921 11.679442 5.526753 11 6 0 1.474349 12.097756 4.227889 12 6 0 -0.145479 10.401975 5.141275 13 6 0 -0.085826 9.166864 4.199561 14 6 0 -1.387691 8.318527 4.368460 15 6 0 -1.373734 7.096054 3.443590 16 6 0 -1.518340 7.871262 5.796138 17 6 0 -2.201461 7.295589 8.058544 18 6 0 -0.887475 7.036880 7.762692 19 6 0 3.017579 4.745692 11.214966 20 6 0 0.113073 6.454863 8.663755 21 6 0 -0.089183 6.422540 10.051707 22 6 0 0.858100 5.860030 10.892433 23 6 0 2.036347 5.324090 10.351617 24 6 0 2.254301 5.358984 8.967167 25 6 0 1.297605 5.920740 8.135307 26 6 0 0.057075 9.646511 2.764079 27 6 0 1.197642 9.329746 2.026560 28 6 0 1.341938 9.809633 0.732621 29 6 0 0.382603 10.608165 0.125782 30 6 0 -0.760670 10.930799 0.851132 31 6 0 -0.902508 10.449401 2.143535 32 1 0 4.019778 11.711754 6.008369 33 1 0 0.825618 12.483195 3.454283 34 1 0 0.860967 7.951812 5.348073 35 1 0 -2.244080 8.951520 4.121464 36 1 0 -2.739453 7.102573 8.976083 37 1 0 -0.985675 6.857087 10.482780 38 1 0 0.698380 5.840216 11.965567 39 1 0 3.167633 4.944043 8.553195 40 1 0 1.457863 5.943445 7.062752 41 1 0 1.969174 8.714700 2.472977 42 1 0 0.530395 10.966646 -0.887194 43 1 0 -1.543315 11.551546 0.427777 44 1 0 -0.972227 11.058487 4.867401 45 1 0 -0.283421 10.075673 6.173363 46 1 0 -0.493024 6.482793 3.647102 47 1 0 -2.268685 6.487752 3.597697 48 1 0 -1.344299 7.409091 2.396674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887531 0.000000 3 F 8.733284 5.428553 0.000000 4 O 4.625047 4.241269 4.794021 0.000000 5 N 5.410554 3.869595 5.494337 2.822014 0.000000 6 N 5.903549 5.169916 6.066634 3.049076 1.349048 7 N 7.600611 5.291523 5.338546 4.400530 2.190307 8 N 2.553942 5.228353 7.399422 2.732607 4.341738 9 N 9.345730 12.620655 13.038711 8.928113 10.060446 10 C 7.186172 5.817387 5.932481 3.982872 2.080086 11 C 6.561669 3.987712 5.025053 3.737053 1.345318 12 C 4.052621 3.007532 5.792422 2.422962 1.441628 13 C 4.016800 2.879430 4.879288 1.404128 2.474240 14 C 2.853412 2.985699 5.900303 2.440975 3.831056 15 C 3.744857 3.805213 5.650135 2.943412 5.023781 16 C 1.736077 4.198233 7.173795 2.924519 4.245058 17 C 1.715362 6.297664 9.523105 4.945673 5.866504 18 C 2.542094 6.307697 8.759633 4.032415 5.282369 19 C 8.185281 11.505859 12.148090 7.894878 9.063126 20 C 3.980492 7.581794 9.431819 4.690863 5.974310 21 C 4.701271 8.664642 10.770022 6.003683 6.946035 22 C 6.075833 9.885868 11.548665 6.882473 7.847681 23 C 6.760517 10.151415 11.123770 6.684769 7.900956 24 C 6.290485 9.250091 9.833366 5.536758 7.061166 25 C 4.973157 7.935804 8.917151 4.407177 6.050393 26 C 5.253349 2.376715 3.627328 2.356213 2.963608 27 C 6.423284 3.627202 2.350919 2.645232 3.575217 28 C 7.601750 4.083195 1.345368 4.031754 4.576937 29 C 7.845738 3.620655 2.355084 4.944346 5.053952 30 C 6.922777 2.347202 3.613452 4.795263 4.638889 31 C 5.590264 1.356291 4.072519 3.683151 3.632074 32 H 7.976571 6.891710 6.553105 4.702682 3.121996 33 H 6.739741 3.371356 4.819687 4.225099 2.134065 34 H 4.087420 4.771102 5.746019 0.978028 3.216575 35 H 2.857146 2.263693 6.242583 3.360546 4.109056 36 H 2.451843 7.209382 10.602738 6.007183 6.785042 37 H 4.427606 8.672810 11.300083 6.506776 7.189636 38 H 6.778053 10.746992 12.588989 7.901556 8.687681 39 H 7.115988 9.694373 9.672140 5.731797 7.401240 40 H 4.910686 7.321580 7.925056 3.572349 5.577230 41 H 6.562663 4.515304 2.593638 2.245983 3.690955 42 H 8.884602 4.509107 2.598153 5.988993 6.016776 43 H 7.363398 2.559503 4.513596 5.765325 5.376937 44 H 4.115151 2.312183 6.119313 3.364116 2.073144 45 H 3.468118 3.841210 6.736669 2.722464 2.044616 46 H 4.222897 4.648065 5.540263 2.598877 5.137940 47 H 3.519456 4.381916 6.627882 3.930628 5.937805 48 H 4.645586 3.478848 4.927515 3.332807 5.217305 6 7 8 9 10 6 N 0.000000 7 N 2.263144 0.000000 8 N 4.410626 6.373330 0.000000 9 N 9.058901 11.125147 7.617773 0.000000 10 C 1.321489 1.358154 5.688586 9.811675 0.000000 11 C 2.203812 1.321254 5.611518 11.217239 2.085850 12 C 2.428253 3.594440 3.341836 9.957998 3.464662 13 C 3.270817 4.339004 2.937753 9.936380 4.233196 14 C 4.595768 5.837904 2.467769 10.021153 5.687490 15 C 5.701948 6.829591 3.157884 10.329805 6.703240 16 C 4.697468 6.389790 1.303871 8.880533 5.955006 17 C 5.975135 7.989155 2.304894 7.760505 7.295626 18 C 5.184268 7.302433 1.376093 6.856753 6.486266 19 C 8.127972 10.255598 6.472093 1.163149 8.968491 20 C 5.548390 7.778882 2.454813 5.389979 6.765636 21 C 6.433611 8.692751 3.724314 4.831485 7.614247 22 C 7.146326 9.399247 4.867688 3.508779 8.213947 23 C 7.079895 9.276829 5.075493 2.592391 8.043706 24 C 6.282671 8.422767 4.238722 3.510132 7.240223 25 C 5.466527 7.634847 2.858027 4.833092 6.560855 26 C 3.970472 4.236541 4.396730 11.259697 4.553490 27 C 4.302729 4.256870 5.161152 11.412798 4.605516 28 C 5.370629 4.787565 6.516202 12.722895 5.422539 29 C 6.071517 5.271220 7.188681 13.818818 6.119100 30 C 5.841226 5.250450 6.664542 13.701315 6.079288 31 C 4.860590 4.753969 5.332191 12.487253 5.347586 32 H 2.100277 2.150284 6.310799 9.501756 1.081547 33 H 3.231305 2.149673 6.098006 12.163916 3.146041 34 H 3.220336 4.959856 1.883495 8.088091 4.327520 35 H 5.083679 6.091977 3.317925 10.926096 6.120786 36 H 6.837855 8.880970 3.348658 7.721339 8.147737 37 H 6.795187 9.018850 4.065618 5.637398 8.007465 38 H 7.966367 10.206083 5.828412 3.488495 9.005223 39 H 6.557343 8.569947 4.881162 3.491464 7.385007 40 H 5.086984 7.131052 2.510439 5.649563 6.148331 41 H 4.084754 4.315102 4.907274 10.598839 4.391763 42 H 7.009717 5.978371 8.265161 14.817332 6.928556 43 H 6.645918 5.945723 7.426262 14.618494 6.865283 44 H 3.260386 3.971233 4.055447 10.893034 4.124815 45 H 2.520157 4.199225 2.741642 9.135516 3.756952 46 H 5.585001 6.840571 2.961148 9.583719 6.565431 47 H 6.613384 7.834645 3.474053 10.542408 7.680088 48 H 6.031487 6.810634 4.159026 11.274089 6.881863 11 12 13 14 15 11 C 0.000000 12 C 2.516702 0.000000 13 C 3.320403 1.554311 0.000000 14 C 4.742742 2.545799 1.563027 0.000000 15 C 5.808934 3.914059 2.553125 1.532976 0.000000 16 C 5.410993 2.952644 2.505941 1.501793 2.481197 17 C 7.158653 4.731507 4.782189 3.914760 4.692840 18 C 6.609502 4.329694 4.227928 3.662465 4.346791 19 C 10.259321 8.881903 8.854028 8.890793 9.230499 20 C 7.305630 5.296641 5.227192 4.916818 5.465514 21 C 8.280675 6.320714 6.463663 6.130268 6.765419 22 C 9.149051 7.396773 7.524671 7.324616 7.873632 23 C 9.148685 7.595588 7.557667 7.515907 7.905019 24 C 8.275273 6.769650 6.534999 6.570472 6.833004 25 C 7.311271 5.579264 5.285953 5.210502 5.525361 26 C 3.187476 2.502561 1.520227 2.534744 3.002296 27 C 3.547435 3.557401 2.528983 3.631942 3.689082 28 C 4.179705 4.690363 3.804121 4.784725 4.699760 29 C 4.498674 5.047431 4.346545 5.135825 5.140768 30 C 4.214212 4.366170 3.844328 4.425914 4.669257 31 C 3.565257 3.092214 2.557169 3.118704 3.627276 32 H 3.130226 4.451599 5.157929 6.591207 7.548028 33 H 1.080685 2.849639 3.519122 4.804052 5.818810 34 H 4.338192 2.656878 1.921419 2.480037 3.058310 35 H 4.872047 2.747356 2.170376 1.093202 2.158649 36 H 8.077953 5.685113 5.841078 4.953383 5.698571 37 H 8.522910 6.465589 6.754528 6.299392 7.053927 38 H 9.981513 8.251831 8.484835 8.258920 8.859733 39 H 8.529425 7.239263 6.882684 7.046284 7.166814 40 H 6.775859 5.112853 4.579440 4.582292 4.737592 41 H 3.843128 3.799798 2.721869 3.875351 3.838898 42 H 5.323019 6.092462 5.430840 6.189789 6.112518 43 H 4.883184 5.049012 4.694394 5.099570 5.382871 44 H 2.734006 1.090655 2.193161 2.815837 4.229577 45 H 3.311110 1.091196 2.181943 2.750391 4.185519 46 H 5.977933 4.208721 2.770426 2.165803 1.092317 47 H 6.773448 4.712938 3.507814 2.173008 1.093032 48 H 5.769029 4.234071 2.814946 2.171841 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432393 0.000000 18 C 2.227447 1.371502 0.000000 19 C 7.727060 6.610851 5.693609 0.000000 20 C 3.590393 2.535778 1.466886 4.226831 0.000000 21 C 4.717113 3.032595 2.500854 3.717117 1.402984 22 C 5.971996 4.410517 3.771907 2.451352 2.424024 23 C 6.314766 5.206151 4.264377 1.429242 2.797589 24 C 5.531707 4.942656 3.759900 2.451800 2.424431 25 C 4.147987 3.760261 2.481771 3.717977 1.402733 26 C 3.850562 6.217651 5.717384 10.207845 6.707901 27 C 4.869647 7.216408 6.519829 10.428449 7.313932 28 C 6.130064 8.517350 7.879108 11.761413 8.698706 29 C 6.577018 8.976596 8.525818 12.817243 9.498397 30 C 5.864122 8.199843 7.934000 12.646730 9.046243 31 C 4.513043 6.827968 6.574226 11.410094 7.713690 32 H 6.742787 7.899971 7.000944 8.754375 7.067412 33 H 5.678763 7.567938 7.152581 11.175950 7.999194 34 H 2.422469 4.141950 3.118419 7.024999 3.714020 35 H 2.120893 4.271361 4.331832 9.782220 5.694021 36 H 3.491998 1.081003 2.215052 6.611423 2.941765 37 H 4.824613 2.747242 2.727792 4.584771 2.162842 38 H 6.863006 5.078584 4.648774 2.672091 3.409155 39 H 6.174813 5.882314 4.631281 2.673367 3.409566 40 H 3.765445 4.026232 2.680695 4.594367 2.152491 41 H 4.890557 7.113834 6.241523 9.657875 6.846729 42 H 7.644976 10.048181 9.605933 13.832883 10.571233 43 H 6.508795 8.762131 8.637900 13.545658 9.826044 44 H 3.364402 5.084665 4.956129 9.801098 6.064943 45 H 2.554751 3.868029 3.482113 8.045065 4.412428 46 H 2.756352 4.800023 4.171413 8.521410 5.053211 47 H 2.703750 4.533903 4.422270 9.434096 5.598107 48 H 3.435149 5.727512 5.398276 10.192250 6.504675 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411310 1.402847 0.000000 24 C 2.792722 2.430447 1.401936 0.000000 25 C 2.418176 2.792596 2.411174 1.386660 0.000000 26 C 7.970251 9.002733 8.953858 7.854234 6.653599 27 C 8.631962 9.526695 9.276599 8.065700 6.996293 28 C 10.018277 10.911243 10.636136 9.404702 8.362130 29 C 10.782673 11.776742 11.628587 10.451184 9.325325 30 C 10.267711 11.364895 11.380585 10.295882 9.077246 31 C 8.911582 10.035202 10.113273 9.079633 7.826276 32 H 7.823550 8.251845 7.974964 7.226969 6.743140 33 H 9.005243 9.959590 10.014583 9.120713 8.074687 34 H 5.036430 5.925832 5.772512 4.664973 3.476288 35 H 6.797581 8.063922 8.384218 7.524798 6.151430 36 H 2.939957 4.261302 5.278576 5.289401 4.289694 37 H 1.085520 2.135753 3.391150 3.877995 3.405987 38 H 2.149934 1.085136 2.159022 3.412167 3.877686 39 H 3.877930 3.412479 2.158371 1.085230 2.150714 40 H 3.399520 3.877257 3.396303 2.145391 1.084699 41 H 8.180952 8.959400 8.577512 7.315506 6.349740 42 H 11.861380 12.843073 12.665591 11.468485 10.366065 43 H 11.001874 12.151920 12.250624 11.211195 9.959057 44 H 7.010621 8.165480 8.485957 7.726766 6.498292 45 H 5.331478 6.429956 6.739189 6.040905 4.859253 46 H 6.417607 7.396498 7.258844 6.092112 4.864796 47 H 6.812395 7.961406 8.093383 7.110747 5.799124 48 H 7.819727 8.912243 8.891407 7.766868 6.490513 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.409212 1.387584 0.000000 29 C 2.826899 2.431378 1.387887 0.000000 30 C 2.444886 2.789262 2.385795 1.391868 0.000000 31 C 1.396605 2.382843 2.727182 2.397508 1.386423 32 H 5.522106 5.430765 6.214692 7.003697 7.075285 33 H 3.018909 3.481528 3.849930 3.845896 3.420912 34 H 3.193004 3.611718 4.998523 5.878552 5.632633 35 H 2.760584 4.046867 5.008008 5.060574 4.100381 36 H 7.271945 8.291978 9.588566 10.018196 9.197050 37 H 8.273244 9.076816 10.449924 11.100009 10.460134 38 H 9.978303 10.545613 11.931032 12.767677 12.311520 39 H 8.081005 8.106308 9.389808 10.529006 10.516396 40 H 5.844099 6.074371 7.418316 8.428366 8.269209 41 H 2.146889 1.082974 2.149685 3.407601 3.872147 42 H 3.911340 3.408023 2.149670 1.084652 2.165620 43 H 3.413021 3.873674 3.384062 2.165717 1.084938 44 H 2.734429 3.970800 4.900143 4.951899 4.023863 45 H 3.453018 4.466087 5.684562 6.107403 5.411576 46 H 3.330384 3.686415 4.788440 5.494099 5.260594 47 H 4.010217 4.749824 5.681563 6.005109 5.436764 48 H 2.665499 3.207392 3.968317 4.286399 3.889955 31 32 33 34 35 31 C 0.000000 32 H 6.384307 0.000000 33 H 2.973348 4.161866 0.000000 34 H 4.429093 4.954921 4.911326 0.000000 35 H 2.820579 7.100367 4.726617 3.485011 0.000000 36 H 7.826834 8.702820 8.494180 5.181379 5.218364 37 H 9.080454 8.285089 9.183335 5.565405 6.814439 38 H 10.967212 8.999714 10.797560 6.948129 8.936903 39 H 9.378633 7.280398 9.398018 4.963888 8.061436 40 H 7.076276 6.399103 7.495939 2.707387 5.603933 41 H 3.371094 5.068165 4.058600 3.174318 4.530464 42 H 3.392060 7.764004 4.608199 6.933762 6.070016 43 H 2.137565 7.881413 3.954687 6.553470 4.571054 44 H 2.792005 5.162236 2.694242 3.639104 2.571642 45 H 4.094198 4.606680 3.797305 2.549807 3.052572 46 H 4.261733 7.299520 6.146611 2.623854 3.063630 47 H 4.435729 8.523280 6.748379 3.873243 2.518946 48 H 3.082651 7.767275 5.619039 3.724043 2.482658 36 37 38 39 40 36 H 0.000000 37 H 2.325110 0.000000 38 H 4.727500 2.463478 0.000000 39 H 6.303313 4.963165 4.306347 0.000000 40 H 4.756246 4.301419 4.962365 2.478616 0.000000 41 H 8.189048 8.737208 9.999342 7.254185 5.385845 42 H 11.086352 12.184550 13.838424 11.504247 9.449571 43 H 9.710697 11.110895 13.067711 11.483664 9.191342 44 H 5.971065 7.013162 8.966897 8.252875 6.073595 45 H 4.767248 5.424346 7.242420 6.626236 4.571475 46 H 5.816237 6.863621 8.427883 6.311728 3.970330 47 H 5.433844 7.013337 8.901912 7.516219 5.117620 48 H 6.732684 8.112856 9.909472 8.021019 5.636711 41 42 43 44 45 41 H 0.000000 42 H 4.293262 0.000000 43 H 4.956624 2.524189 0.000000 44 H 4.458525 5.948249 4.503277 0.000000 45 H 4.540847 7.162932 6.064428 1.773673 0.000000 46 H 3.524542 6.458496 6.095854 4.759805 4.397126 47 H 4.917697 6.928896 6.018020 4.917781 4.842366 48 H 3.562238 5.191768 4.590871 4.422784 4.743364 46 47 48 46 H 0.000000 47 H 1.776356 0.000000 48 H 1.773773 1.773644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329668 0.0738025 0.0661597 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02113 -24.77423 -24.76032 -19.19317 -14.46235 Alpha occ. eigenvalues -- -14.39803 -14.39355 -14.37837 -14.36259 -10.30996 Alpha occ. eigenvalues -- -10.30540 -10.30274 -10.30051 -10.27585 -10.27356 Alpha occ. eigenvalues -- -10.26709 -10.26349 -10.26301 -10.26254 -10.25484 Alpha occ. eigenvalues -- -10.25449 -10.24835 -10.24655 -10.24543 -10.24464 Alpha occ. eigenvalues -- -10.23890 -10.23769 -10.23584 -10.23515 -10.23084 Alpha occ. eigenvalues -- -10.21009 -8.03761 -5.98407 -5.98036 -5.97770 Alpha occ. eigenvalues -- -1.25825 -1.24774 -1.10628 -1.06060 -1.01236 Alpha occ. eigenvalues -- -0.93354 -0.92720 -0.90261 -0.90050 -0.86568 Alpha occ. eigenvalues -- -0.84889 -0.83875 -0.82201 -0.79815 -0.78783 Alpha occ. eigenvalues -- -0.77671 -0.75962 -0.75288 -0.69268 -0.68055 Alpha occ. eigenvalues -- -0.66502 -0.65048 -0.64620 -0.64121 -0.62236 Alpha occ. eigenvalues -- -0.61133 -0.60830 -0.58011 -0.57726 -0.56043 Alpha occ. eigenvalues -- -0.55277 -0.55074 -0.53919 -0.53038 -0.51618 Alpha occ. eigenvalues -- -0.50408 -0.49566 -0.49356 -0.48590 -0.47796 Alpha occ. eigenvalues -- -0.47586 -0.47420 -0.46236 -0.45755 -0.45472 Alpha occ. eigenvalues -- -0.45036 -0.44786 -0.44375 -0.43889 -0.43712 Alpha occ. eigenvalues -- -0.42740 -0.42181 -0.41766 -0.41180 -0.39664 Alpha occ. eigenvalues -- -0.39608 -0.39137 -0.39020 -0.38190 -0.37904 Alpha occ. eigenvalues -- -0.37462 -0.37013 -0.36573 -0.35843 -0.35391 Alpha occ. eigenvalues -- -0.34683 -0.34118 -0.31722 -0.31132 -0.30119 Alpha occ. eigenvalues -- -0.29870 -0.29714 -0.28959 -0.28486 -0.27722 Alpha occ. eigenvalues -- -0.26783 -0.25453 -0.24547 Alpha virt. eigenvalues -- -0.06937 -0.03908 -0.02479 -0.02000 -0.00497 Alpha virt. eigenvalues -- 0.00790 0.01118 0.02955 0.03176 0.05628 Alpha virt. eigenvalues -- 0.07876 0.08690 0.09959 0.10151 0.10775 Alpha virt. eigenvalues -- 0.11847 0.12612 0.13278 0.13607 0.14180 Alpha virt. eigenvalues -- 0.15020 0.15072 0.15671 0.16027 0.16854 Alpha virt. eigenvalues -- 0.17111 0.17220 0.17642 0.18102 0.18169 Alpha virt. eigenvalues -- 0.18536 0.19451 0.19779 0.20412 0.21240 Alpha virt. eigenvalues -- 0.22287 0.22753 0.23204 0.23727 0.24542 Alpha virt. eigenvalues -- 0.25137 0.25925 0.26447 0.26995 0.28128 Alpha virt. eigenvalues -- 0.28474 0.29785 0.30194 0.30994 0.31748 Alpha virt. eigenvalues -- 0.32546 0.33146 0.33863 0.34835 0.36331 Alpha virt. eigenvalues -- 0.36965 0.38548 0.39107 0.39868 0.40486 Alpha virt. eigenvalues -- 0.43216 0.43568 0.44500 0.46508 0.47685 Alpha virt. eigenvalues -- 0.48875 0.49420 0.50135 0.50644 0.51348 Alpha virt. eigenvalues -- 0.51869 0.52906 0.53201 0.53287 0.53947 Alpha virt. eigenvalues -- 0.54025 0.54869 0.55272 0.55755 0.56179 Alpha virt. eigenvalues -- 0.56625 0.57134 0.57598 0.58042 0.58531 Alpha virt. eigenvalues -- 0.58558 0.59106 0.59348 0.59954 0.60040 Alpha virt. eigenvalues -- 0.60125 0.60881 0.61298 0.61941 0.62398 Alpha virt. eigenvalues -- 0.63534 0.63755 0.65228 0.65396 0.65824 Alpha virt. eigenvalues -- 0.66041 0.66264 0.67082 0.67878 0.68762 Alpha virt. eigenvalues -- 0.70163 0.70511 0.70971 0.71853 0.72774 Alpha virt. eigenvalues -- 0.73198 0.73836 0.74428 0.75193 0.76773 Alpha virt. eigenvalues -- 0.76916 0.77762 0.78314 0.78511 0.78954 Alpha virt. eigenvalues -- 0.79448 0.79682 0.80030 0.80743 0.81605 Alpha virt. eigenvalues -- 0.82055 0.82210 0.82577 0.82906 0.84012 Alpha virt. eigenvalues -- 0.84122 0.84414 0.85152 0.85389 0.86288 Alpha virt. eigenvalues -- 0.86872 0.87245 0.87956 0.88356 0.88490 Alpha virt. eigenvalues -- 0.89171 0.89584 0.90237 0.90985 0.91943 Alpha virt. eigenvalues -- 0.92434 0.92689 0.93640 0.94376 0.94791 Alpha virt. eigenvalues -- 0.96019 0.96378 0.96637 0.98120 0.98923 Alpha virt. eigenvalues -- 1.00476 1.00771 1.01733 1.02080 1.02381 Alpha virt. eigenvalues -- 1.04321 1.05877 1.06828 1.09166 1.10181 Alpha virt. eigenvalues -- 1.10730 1.11029 1.11664 1.12247 1.13366 Alpha virt. eigenvalues -- 1.13833 1.15386 1.16521 1.17583 1.18095 Alpha virt. eigenvalues -- 1.19031 1.20092 1.20714 1.20990 1.22029 Alpha virt. eigenvalues -- 1.22712 1.23764 1.25064 1.26640 1.26927 Alpha virt. eigenvalues -- 1.28366 1.29131 1.29454 1.30844 1.30935 Alpha virt. eigenvalues -- 1.32792 1.33247 1.34641 1.35210 1.35840 Alpha virt. eigenvalues -- 1.36476 1.36749 1.37294 1.37599 1.37667 Alpha virt. eigenvalues -- 1.38256 1.39113 1.40541 1.40979 1.42340 Alpha virt. eigenvalues -- 1.43233 1.43475 1.44327 1.45629 1.46998 Alpha virt. eigenvalues -- 1.47233 1.48484 1.49387 1.50373 1.50868 Alpha virt. eigenvalues -- 1.51205 1.52078 1.52412 1.54045 1.54616 Alpha virt. eigenvalues -- 1.55941 1.56670 1.59826 1.60663 1.62989 Alpha virt. eigenvalues -- 1.63792 1.66312 1.66796 1.68414 1.69588 Alpha virt. eigenvalues -- 1.70448 1.73419 1.74834 1.75363 1.75877 Alpha virt. eigenvalues -- 1.76530 1.77117 1.77751 1.79066 1.79912 Alpha virt. eigenvalues -- 1.80153 1.80668 1.81712 1.82115 1.83118 Alpha virt. eigenvalues -- 1.83367 1.84458 1.85256 1.85963 1.86975 Alpha virt. eigenvalues -- 1.87257 1.88359 1.88736 1.89943 1.90656 Alpha virt. eigenvalues -- 1.91429 1.92227 1.92651 1.93283 1.93613 Alpha virt. eigenvalues -- 1.94126 1.94218 1.95001 1.95806 1.96275 Alpha virt. eigenvalues -- 1.96489 1.97078 1.97481 1.98131 1.98879 Alpha virt. eigenvalues -- 2.00417 2.00795 2.02483 2.03241 2.04992 Alpha virt. eigenvalues -- 2.05197 2.06192 2.06515 2.07469 2.08022 Alpha virt. eigenvalues -- 2.09466 2.09931 2.10304 2.11055 2.11355 Alpha virt. eigenvalues -- 2.11951 2.13466 2.14621 2.15417 2.16594 Alpha virt. eigenvalues -- 2.17080 2.18359 2.20937 2.22620 2.22834 Alpha virt. eigenvalues -- 2.23215 2.24252 2.25123 2.26414 2.26616 Alpha virt. eigenvalues -- 2.27641 2.28096 2.28767 2.29513 2.30367 Alpha virt. eigenvalues -- 2.30607 2.32110 2.32414 2.32907 2.33495 Alpha virt. eigenvalues -- 2.35231 2.35588 2.36151 2.36892 2.37306 Alpha virt. eigenvalues -- 2.39070 2.39634 2.40195 2.40601 2.41326 Alpha virt. eigenvalues -- 2.41481 2.43651 2.44581 2.45218 2.45506 Alpha virt. eigenvalues -- 2.47649 2.48726 2.49183 2.49936 2.50283 Alpha virt. eigenvalues -- 2.51172 2.51789 2.52478 2.53474 2.54158 Alpha virt. eigenvalues -- 2.56089 2.56795 2.57475 2.57874 2.58640 Alpha virt. eigenvalues -- 2.59215 2.59952 2.61815 2.62510 2.63406 Alpha virt. eigenvalues -- 2.63685 2.64330 2.65398 2.65665 2.65862 Alpha virt. eigenvalues -- 2.66992 2.68738 2.68803 2.70152 2.71206 Alpha virt. eigenvalues -- 2.72193 2.73248 2.74757 2.75438 2.75877 Alpha virt. eigenvalues -- 2.77915 2.78256 2.80113 2.81662 2.82386 Alpha virt. eigenvalues -- 2.83484 2.83569 2.84776 2.86932 2.88338 Alpha virt. eigenvalues -- 2.90142 2.91278 2.91978 2.93800 2.94948 Alpha virt. eigenvalues -- 2.96378 2.97206 3.02679 3.04314 3.05182 Alpha virt. eigenvalues -- 3.06067 3.07075 3.08400 3.09177 3.13418 Alpha virt. eigenvalues -- 3.15037 3.17804 3.18575 3.19495 3.22080 Alpha virt. eigenvalues -- 3.23620 3.25513 3.26865 3.29821 3.33812 Alpha virt. eigenvalues -- 3.36322 3.36937 3.38916 3.40114 3.46222 Alpha virt. eigenvalues -- 3.47625 3.48473 3.49154 3.50348 3.51914 Alpha virt. eigenvalues -- 3.53131 3.58390 3.59754 3.78521 3.79544 Alpha virt. eigenvalues -- 3.84016 3.96372 4.04190 4.06501 4.07723 Alpha virt. eigenvalues -- 4.10759 4.12230 4.13684 4.16081 4.16753 Alpha virt. eigenvalues -- 4.19190 4.23744 4.26939 4.28029 4.31611 Alpha virt. eigenvalues -- 4.34869 4.39842 4.41348 4.43172 4.44804 Alpha virt. eigenvalues -- 4.46933 4.48382 4.53933 4.64523 4.65675 Alpha virt. eigenvalues -- 4.69681 4.76189 4.87733 4.91519 5.31636 Alpha virt. eigenvalues -- 5.77920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278322 -0.000063 0.000000 -0.000485 -0.000014 -0.000003 2 F -0.000063 9.100761 0.000000 0.000018 -0.000076 -0.000001 3 F 0.000000 0.000000 9.092197 0.000000 -0.000000 -0.000000 4 O -0.000485 0.000018 0.000000 8.242175 -0.003665 0.003482 5 N -0.000014 -0.000076 -0.000000 -0.003665 6.732066 0.288805 6 N -0.000003 -0.000001 -0.000000 0.003482 0.288805 6.793477 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.076850 -0.067921 8 N -0.081426 -0.000000 0.000000 -0.021488 -0.000012 -0.000031 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000411 -0.116937 0.466953 11 C 0.000000 0.000011 -0.000002 0.000773 0.375083 -0.107466 12 C 0.001556 -0.006314 0.000000 -0.059772 0.246584 -0.053573 13 C 0.001177 0.001546 -0.000032 0.232344 -0.055549 -0.002608 14 C -0.057150 -0.007559 0.000000 -0.044804 0.004017 -0.000002 15 C 0.001049 -0.000113 -0.000000 -0.005905 -0.000100 0.000000 16 C 0.312707 0.000279 -0.000000 -0.010772 0.000056 -0.000040 17 C 0.312100 -0.000000 0.000000 -0.000051 0.000000 0.000001 18 C -0.083373 0.000000 0.000000 0.000530 -0.000000 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003335 0.000000 -0.000000 0.000118 -0.000000 -0.000004 21 C 0.000251 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000035 -0.000000 -0.000000 -0.000152 0.000000 0.000003 26 C -0.000238 -0.060928 0.003599 -0.051561 -0.004695 0.000009 27 C 0.000004 0.002917 -0.037878 -0.008471 0.000662 0.000065 28 C 0.000000 -0.000065 0.285453 0.000771 -0.000022 0.000002 29 C 0.000000 0.002935 -0.042955 -0.000008 0.000022 0.000000 30 C -0.000001 -0.042824 0.003312 -0.000059 0.000001 0.000001 31 C -0.000023 0.279703 0.000110 0.003069 -0.001369 -0.000013 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005403 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0.000000 34 H -0.000000 0.000000 -0.000001 0.001361 -0.000219 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.001990 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.533075 -0.004171 0.000015 -0.000131 0.000000 -0.000000 38 H -0.004171 0.516221 -0.000127 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000127 0.515758 -0.004061 0.000000 -0.000000 40 H -0.000131 0.000014 -0.004061 0.520533 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.503692 -0.000119 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000119 0.516224 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.004923 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000086 0.000049 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000012 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000158 -0.001090 0.000103 0.002360 -0.000235 2 F 0.000049 0.014092 0.000131 -0.000005 -0.000003 0.000064 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003286 -0.002147 0.011844 0.000172 0.000029 5 N 0.000000 -0.033117 -0.032491 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002948 0.004984 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000098 -0.000203 0.000000 0.000000 -0.000000 8 N 0.000000 0.000196 0.002037 0.004641 -0.000262 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000222 -0.000046 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000868 0.004127 -0.000000 0.000000 0.000001 12 C 0.000006 0.368403 0.377906 0.000446 -0.000070 0.000062 13 C -0.000128 -0.031644 -0.033563 -0.006925 0.004729 -0.008759 14 C -0.000001 0.001190 -0.009270 -0.034119 -0.030869 -0.030418 15 C 0.000001 -0.000122 0.000019 0.386284 0.384646 0.383267 16 C -0.000000 0.000332 0.005060 -0.009440 -0.003535 0.005753 17 C 0.000000 0.000001 -0.000099 -0.000005 -0.000088 0.000001 18 C -0.000000 -0.000015 0.000801 0.000044 -0.000027 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000036 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005314 -0.008687 0.005524 -0.001970 0.000041 0.008252 27 C 0.000213 -0.000103 -0.000090 0.000454 0.000013 0.000160 28 C 0.002805 0.000007 0.000001 0.000001 0.000001 -0.000096 29 C -0.027633 -0.000011 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.368058 0.000185 0.000000 0.000004 0.000000 -0.000077 31 C -0.030148 -0.000306 0.000136 0.000053 0.000072 0.001237 32 H 0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000024 0.000781 -0.000108 -0.000000 0.000000 0.000000 34 H -0.000000 0.000060 0.002345 0.000022 -0.000050 -0.000034 35 H 0.000003 0.000763 0.000165 0.004734 -0.003201 -0.003270 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000086 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000049 0.000002 -0.000012 42 H -0.004923 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.514444 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.524727 -0.020400 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020400 0.514410 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.540383 -0.026459 -0.025044 47 H -0.000000 -0.000001 -0.000002 -0.026459 0.549354 -0.025757 48 H -0.000001 -0.000006 -0.000002 -0.025044 -0.025757 0.542327 Mulliken charges: 1 1 S 0.340235 2 F -0.300640 3 F -0.302032 4 O -0.591955 5 N -0.283948 6 N -0.286235 7 N -0.516333 8 N -0.533859 9 N -0.528661 10 C 0.183438 11 C 0.273133 12 C -0.114441 13 C 0.241047 14 C -0.174851 15 C -0.376513 16 C 0.063741 17 C -0.397596 18 C 0.272743 19 C 0.279908 20 C 0.060958 21 C -0.153704 22 C -0.114807 23 C 0.042380 24 C -0.110904 25 C -0.142345 26 C -0.048850 27 C -0.181047 28 C 0.356570 29 C -0.185198 30 C -0.182197 31 C 0.328696 32 H 0.159557 33 H 0.181555 34 H 0.356624 35 H 0.169239 36 H 0.205007 37 H 0.158664 38 H 0.173081 39 H 0.173433 40 H 0.168117 41 H 0.179515 42 H 0.170030 43 H 0.171927 44 H 0.178307 45 H 0.181953 46 H 0.154862 47 H 0.148933 48 H 0.152463 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.340235 2 F -0.300640 3 F -0.302032 4 O -0.235332 5 N -0.283948 6 N -0.286235 7 N -0.516333 8 N -0.533859 9 N -0.528661 10 C 0.342995 11 C 0.454688 12 C 0.245819 13 C 0.241047 14 C -0.005612 15 C 0.079744 16 C 0.063741 17 C -0.192589 18 C 0.272743 19 C 0.279908 20 C 0.060958 21 C 0.004961 22 C 0.058274 23 C 0.042380 24 C 0.062529 25 C 0.025772 26 C -0.048850 27 C -0.001532 28 C 0.356570 29 C -0.015168 30 C -0.010270 31 C 0.328696 Electronic spatial extent (au): = 99733.5202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8500 Y= 0.6096 Z= -2.7967 Tot= 11.2212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4158 YY= -192.7119 ZZ= -224.0008 XY= -89.1526 XZ= -82.3985 YZ= -5.6074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6271 YY= 12.3309 ZZ= -18.9580 XY= -89.1526 XZ= -82.3985 YZ= -5.6074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.1148 YYY= -5007.0443 ZZZ= -3760.8216 XYY= -926.4225 XXY= -1654.9888 XXZ= -1193.6277 XZZ= -917.7566 YZZ= -1515.9419 YYZ= -1176.0756 XYZ= -519.4893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4105.7866 YYYY= -91582.6623 ZZZZ= -56536.4040 XXXY= -2117.4173 XXXZ= -2711.6819 YYYX= -10826.3458 YYYZ= -26644.1160 ZZZX= -11432.8225 ZZZY= -23299.0773 XXYY= -15870.3987 XXZZ= -10651.5505 YYZZ= -21187.3481 XXYZ= -8336.6885 YYXZ= -4625.6909 ZZXY= -5009.8380 N-N= 3.134982772200D+03 E-N=-1.047009988446D+04 KE= 1.781291049338D+03 ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Feb 20 15:22:41 2024. Job cpu time: 1 days 18 hours 10 minutes 37.1 seconds. Elapsed time: 0 days 10 hours 33 minutes 42.6 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 29 Scr= 1